# 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 4.0469995588064185*${_u_distance}
variable latticeconst_converted equal 4.0469995588064185*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04699955880642
Lattice spacing in x,y,z = 4.0469996 4.0469996 4.0469996
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 (40.469996 40.469996 40.469996)
  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 (40.469996 40.469996 40.469996)
  create_atoms CPU = 0.004 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_AlmyrasSangiovanniSarakinos_2019_NAlTi__MO_958395190627_001
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 66282.5901451204    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66282.5901451204/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66282.5901451204/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66282.5901451204/(1*1*${_u_distance})
variable      V0_metal equal 66282.5901451204/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66282.5901451204*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66282.5901451204 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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_958395190627_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 = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13266.129   -13266.129       -13428       -13428       313.15       313.15     66282.59     66282.59    2608.4896    2608.4896 
    1000   -13087.959   -13087.959   -13245.878   -13245.878    305.50586    305.50586    67765.293    67765.293    343.22234    343.22234 
Loop time of 300.996 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.287 ns/day, 83.610 hours/ns, 3.322 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    | 299.95     | 299.95     | 299.95     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16121    | 0.16121    | 0.16121    |   0.0 |  0.05
Output  | 0.00031727 | 0.00031727 | 0.00031727 |   0.0 |  0.00
Modify  | 0.77453    | 0.77453    | 0.77453    |   0.0 |  0.26
Other   |            | 0.1055     |            |       |  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:      344000.0 ave      344000 max      344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86.000000
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 = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13087.959   -13087.959   -13245.878   -13245.878    305.50586    305.50586    67765.293    67765.293    343.22234    343.22234 
    2000   -13103.279   -13103.279   -13261.627   -13261.627     306.3354     306.3354    67662.461    67662.461    167.30064    167.30064 
Loop time of 256.969 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.336 ns/day, 71.380 hours/ns, 3.892 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 256.07     | 256.07     | 256.07     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14394    | 0.14394    | 0.14394    |   0.0 |  0.06
Output  | 0.00021604 | 0.00021604 | 0.00021604 |   0.0 |  0.00
Modify  | 0.65441    | 0.65441    | 0.65441    |   0.0 |  0.25
Other   |            | 0.09706    |            |       |  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:      330878.0 ave      330878 max      330878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330878
Ave neighs/atom = 82.719500
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 = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13103.279   -13103.279   -13261.627   -13261.627     306.3354     306.3354    67662.461    67662.461    167.30064    167.30064 
    3000   -13096.848   -13096.848   -13260.162   -13260.162    315.94374    315.94374    67695.921    67695.921    19.599855    19.599855 
Loop time of 254.156 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.340 ns/day, 70.599 hours/ns, 3.935 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 253.28     | 253.28     | 253.28     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14478    | 0.14478    | 0.14478    |   0.0 |  0.06
Output  | 0.00021265 | 0.00021265 | 0.00021265 |   0.0 |  0.00
Modify  | 0.63985    | 0.63985    | 0.63985    |   0.0 |  0.25
Other   |            | 0.09378    |            |       |  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:      331352.0 ave      331352 max      331352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331352
Ave neighs/atom = 82.838000
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13096.848   -13096.848   -13260.162   -13260.162    315.94374    315.94374    67695.921    67695.921    19.599855    19.599855 
    4000    -13096.71    -13096.71   -13258.431   -13258.431    312.86193    312.86193    67712.541    67712.541   -60.136282   -60.136282 
Loop time of 260.263 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.332 ns/day, 72.295 hours/ns, 3.842 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 259.36     | 259.36     | 259.36     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14737    | 0.14737    | 0.14737    |   0.0 |  0.06
Output  | 0.00021376 | 0.00021376 | 0.00021376 |   0.0 |  0.00
Modify  | 0.66266    | 0.66266    | 0.66266    |   0.0 |  0.25
Other   |            | 0.09637    |            |       |  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:      331260.0 ave      331260 max      331260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331260
Ave neighs/atom = 82.815000
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 = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -13096.71    -13096.71   -13258.431   -13258.431    312.86193    312.86193    67712.541    67712.541   -60.136282   -60.136282 
    5000   -13100.728   -13100.728   -13262.064   -13262.064    312.11648    312.11648    67632.318    67632.318     557.8753     557.8753 
Loop time of 254.81 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.339 ns/day, 70.780 hours/ns, 3.925 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 253.93     | 253.93     | 253.93     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14492    | 0.14492    | 0.14492    |   0.0 |  0.06
Output  | 0.00018296 | 0.00018296 | 0.00018296 |   0.0 |  0.00
Modify  | 0.64363    | 0.64363    | 0.64363    |   0.0 |  0.25
Other   |            | 0.09399    |            |       |  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:      331168.0 ave      331168 max      331168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331168
Ave neighs/atom = 82.792000
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 = 312.457649911971, Press = -39.1557586418322
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13100.728   -13100.728   -13262.064   -13262.064    312.11648    312.11648    67632.318    67632.318     557.8753     557.8753 
    6000   -13096.134   -13096.134   -13258.362   -13258.362    313.84116    313.84116     67809.06     67809.06   -1105.7131   -1105.7131 
Loop time of 291.984 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.296 ns/day, 81.107 hours/ns, 3.425 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 290.9      | 290.9      | 290.9      |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16207    | 0.16207    | 0.16207    |   0.0 |  0.06
Output  | 0.00017847 | 0.00017847 | 0.00017847 |   0.0 |  0.00
Modify  | 0.81498    | 0.81498    | 0.81498    |   0.0 |  0.28
Other   |            | 0.104      |            |       |  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:      331626.0 ave      331626 max      331626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331626
Ave neighs/atom = 82.906500
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 = 312.531778633522, Press = 3.39031993411191
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13096.134   -13096.134   -13258.362   -13258.362    313.84116    313.84116     67809.06     67809.06   -1105.7131   -1105.7131 
    7000   -13100.458   -13100.458     -13262.8     -13262.8    314.06178    314.06178    67584.236    67584.236    1009.9421    1009.9421 
Loop time of 257.433 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.336 ns/day, 71.509 hours/ns, 3.885 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    | 256.51     | 256.51     | 256.51     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14383    | 0.14383    | 0.14383    |   0.0 |  0.06
Output  | 0.00017853 | 0.00017853 | 0.00017853 |   0.0 |  0.00
Modify  | 0.68367    | 0.68367    | 0.68367    |   0.0 |  0.27
Other   |            | 0.09702    |            |       |  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:      330892.0 ave      330892 max      330892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330892
Ave neighs/atom = 82.723000
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 = 313.147236024636, Press = 22.7851154016939
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13100.458   -13100.458     -13262.8     -13262.8    314.06178    314.06178    67584.236    67584.236    1009.9421    1009.9421 
    8000   -13097.029   -13097.029   -13260.309   -13260.309    315.87557    315.87557    67702.868    67702.868   -100.58287   -100.58287 
Loop time of 262.17 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.330 ns/day, 72.825 hours/ns, 3.814 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 261.23     | 261.23     | 261.23     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14793    | 0.14793    | 0.14793    |   0.0 |  0.06
Output  | 0.00017965 | 0.00017965 | 0.00017965 |   0.0 |  0.00
Modify  | 0.69836    | 0.69836    | 0.69836    |   0.0 |  0.27
Other   |            | 0.09669    |            |       |  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:      331536.0 ave      331536 max      331536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331536
Ave neighs/atom = 82.884000
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 = 312.936098044899, Press = -9.60272104769646
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13097.029   -13097.029   -13260.309   -13260.309    315.87557    315.87557    67702.868    67702.868   -100.58287   -100.58287 
    9000   -13102.025   -13102.025   -13262.112   -13262.112    309.69858    309.69858    67732.171    67732.171   -616.52257   -616.52257 
Loop time of 260.244 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.332 ns/day, 72.290 hours/ns, 3.843 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    | 259.31     | 259.31     | 259.31     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14818    | 0.14818    | 0.14818    |   0.0 |  0.06
Output  | 0.00017825 | 0.00017825 | 0.00017825 |   0.0 |  0.00
Modify  | 0.68796    | 0.68796    | 0.68796    |   0.0 |  0.26
Other   |            | 0.09704    |            |       |  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:      331240.0 ave      331240 max      331240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331240
Ave neighs/atom = 82.810000
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 = 312.612433589093, Press = 2.56762865279318
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13102.025   -13102.025   -13262.112   -13262.112    309.69858    309.69858    67732.171    67732.171   -616.52257   -616.52257 
   10000   -13097.366   -13097.366   -13261.546   -13261.546    317.61836    317.61836    67640.359    67640.359    499.40266    499.40266 
Loop time of 254.366 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.340 ns/day, 70.657 hours/ns, 3.931 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    | 253.46     | 253.46     | 253.46     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14255    | 0.14255    | 0.14255    |   0.0 |  0.06
Output  | 0.0001753  | 0.0001753  | 0.0001753  |   0.0 |  0.00
Modify  | 0.66379    | 0.66379    | 0.66379    |   0.0 |  0.26
Other   |            | 0.0976     |            |       |  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:      331158.0 ave      331158 max      331158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331158
Ave neighs/atom = 82.789500
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 = 312.492643393853, Press = 1.15648501071686
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13097.366   -13097.366   -13261.546   -13261.546    317.61836    317.61836    67640.359    67640.359    499.40266    499.40266 
   11000   -13101.947   -13101.947    -13259.95    -13259.95    305.66781    305.66781    67723.145    67723.145   -367.40926   -367.40926 
Loop time of 253.432 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.341 ns/day, 70.398 hours/ns, 3.946 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 252.53     | 252.53     | 252.53     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13987    | 0.13987    | 0.13987    |   0.0 |  0.06
Output  | 0.00017545 | 0.00017545 | 0.00017545 |   0.0 |  0.00
Modify  | 0.66442    | 0.66442    | 0.66442    |   0.0 |  0.26
Other   |            | 0.09682    |            |       |  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:      331522.0 ave      331522 max      331522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331522
Ave neighs/atom = 82.880500
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 = 312.409627395816, Press = -1.7401596363816
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13101.947   -13101.947    -13259.95    -13259.95    305.66781    305.66781    67723.145    67723.145   -367.40926   -367.40926 
   12000   -13098.037   -13098.037   -13262.365   -13262.365    317.90466    317.90466    67709.537    67709.537   -296.96621   -296.96621 
Loop time of 280.021 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.309 ns/day, 77.784 hours/ns, 3.571 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    | 278.99     | 278.99     | 278.99     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15621    | 0.15621    | 0.15621    |   0.0 |  0.06
Output  | 0.00022193 | 0.00022193 | 0.00022193 |   0.0 |  0.00
Modify  | 0.76781    | 0.76781    | 0.76781    |   0.0 |  0.27
Other   |            | 0.1028     |            |       |  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:      331160.0 ave      331160 max      331160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331160
Ave neighs/atom = 82.790000
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 = 312.475275023096, Press = 2.7373884707695
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13098.037   -13098.037   -13262.365   -13262.365    317.90466    317.90466    67709.537    67709.537   -296.96621   -296.96621 
   13000   -13107.782   -13107.782   -13269.734   -13269.734    313.30811    313.30811    67600.785    67600.785    278.85255    278.85255 
Loop time of 296.994 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.291 ns/day, 82.498 hours/ns, 3.367 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    | 295.87     | 295.87     | 295.87     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16633    | 0.16633    | 0.16633    |   0.0 |  0.06
Output  | 0.00017793 | 0.00017793 | 0.00017793 |   0.0 |  0.00
Modify  | 0.84734    | 0.84734    | 0.84734    |   0.0 |  0.29
Other   |            | 0.1082     |            |       |  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:      331274.0 ave      331274 max      331274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331274
Ave neighs/atom = 82.818500
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 = 312.28687017715, Press = -3.00264574829132
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13107.782   -13107.782   -13269.734   -13269.734    313.30811    313.30811    67600.785    67600.785    278.85255    278.85255 
   14000   -13094.958   -13094.958   -13257.624   -13257.624    314.68862    314.68862    67830.405    67830.405   -1279.9677   -1279.9677 
Loop time of 276.695 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.312 ns/day, 76.860 hours/ns, 3.614 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    | 275.69     | 275.69     | 275.69     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15586    | 0.15586    | 0.15586    |   0.0 |  0.06
Output  | 0.00018085 | 0.00018085 | 0.00018085 |   0.0 |  0.00
Modify  | 0.75162    | 0.75162    | 0.75162    |   0.0 |  0.27
Other   |            | 0.1004     |            |       |  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:      331656.0 ave      331656 max      331656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331656
Ave neighs/atom = 82.914000
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 = 312.209602140183, Press = 0.64355124932212
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13094.958   -13094.958   -13257.624   -13257.624    314.68862    314.68862    67830.405    67830.405   -1279.9677   -1279.9677 
   15000    -13100.09    -13100.09   -13262.266   -13262.266    313.74186    313.74186    67600.455    67600.455    868.01976    868.01976 
Loop time of 254.429 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.340 ns/day, 70.675 hours/ns, 3.930 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    | 253.52     | 253.52     | 253.52     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14474    | 0.14474    | 0.14474    |   0.0 |  0.06
Output  | 0.00045191 | 0.00045191 | 0.00045191 |   0.0 |  0.00
Modify  | 0.66553    | 0.66553    | 0.66553    |   0.0 |  0.26
Other   |            | 0.09381    |            |       |  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:      330892.0 ave      330892 max      330892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330892
Ave neighs/atom = 82.723000
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 = 312.321243697651, Press = 3.97836443996813
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13100.09    -13100.09   -13262.266   -13262.266    313.74186    313.74186    67600.455    67600.455    868.01976    868.01976 
   16000   -13101.538   -13101.538   -13263.024   -13263.024    312.40604    312.40604    67669.064    67669.064   -3.9238817   -3.9238817 
Loop time of 262.931 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.329 ns/day, 73.036 hours/ns, 3.803 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 261.99     | 261.99     | 261.99     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14846    | 0.14846    | 0.14846    |   0.0 |  0.06
Output  | 0.00017359 | 0.00017359 | 0.00017359 |   0.0 |  0.00
Modify  | 0.69951    | 0.69951    | 0.69951    |   0.0 |  0.27
Other   |            | 0.09714    |            |       |  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:      331314.0 ave      331314 max      331314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331314
Ave neighs/atom = 82.828500
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 = 312.31651382912, Press = -3.22477862347456
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13101.538   -13101.538   -13263.024   -13263.024    312.40604    312.40604    67669.064    67669.064   -3.9238817   -3.9238817 
   17000   -13098.263   -13098.263   -13258.042   -13258.042    309.10261    309.10261    67756.155    67756.155   -557.84069   -557.84069 
Loop time of 254.119 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.340 ns/day, 70.589 hours/ns, 3.935 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    | 253.22     | 253.22     | 253.22     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1431     | 0.1431     | 0.1431     |   0.0 |  0.06
Output  | 0.0001767  | 0.0001767  | 0.0001767  |   0.0 |  0.00
Modify  | 0.66233    | 0.66233    | 0.66233    |   0.0 |  0.26
Other   |            | 0.09487    |            |       |  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:      331204.0 ave      331204 max      331204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331204
Ave neighs/atom = 82.801000
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 = 312.192628350765, Press = 1.12273230995674
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13098.263   -13098.263   -13258.042   -13258.042    309.10261    309.10261    67756.155    67756.155   -557.84069   -557.84069 
   18000   -13100.658   -13100.658   -13262.362   -13262.362    312.82753    312.82753    67580.217    67580.217    1050.0978    1050.0978 
Loop time of 253.783 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.340 ns/day, 70.495 hours/ns, 3.940 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    | 252.88     | 252.88     | 252.88     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1435     | 0.1435     | 0.1435     |   0.0 |  0.06
Output  | 0.00017673 | 0.00017673 | 0.00017673 |   0.0 |  0.00
Modify  | 0.65967    | 0.65967    | 0.65967    |   0.0 |  0.26
Other   |            | 0.09544    |            |       |  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:      331088.0 ave      331088 max      331088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331088
Ave neighs/atom = 82.772000
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 = 312.256971189195, Press = 1.45068135881336
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13100.658   -13100.658   -13262.362   -13262.362    312.82753    312.82753    67580.217    67580.217    1050.0978    1050.0978 
   19000    -13091.51    -13091.51   -13254.989   -13254.989    316.26086    316.26086    67751.096    67751.096   -213.01973   -213.01973 
Loop time of 253.627 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.341 ns/day, 70.452 hours/ns, 3.943 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 252.72     | 252.72     | 252.72     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14277    | 0.14277    | 0.14277    |   0.0 |  0.06
Output  | 0.00017719 | 0.00017719 | 0.00017719 |   0.0 |  0.00
Modify  | 0.66382    | 0.66382    | 0.66382    |   0.0 |  0.26
Other   |            | 0.09603    |            |       |  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:      331532.0 ave      331532 max      331532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331532
Ave neighs/atom = 82.883000
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 = 312.437698868981, Press = -1.93133841735823
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -13091.51    -13091.51   -13254.989   -13254.989    316.26086    316.26086    67751.096    67751.096   -213.01973   -213.01973 
   20000   -13102.554   -13102.554   -13263.255   -13263.255    310.88886    310.88886    67687.371    67687.371   -206.35879   -206.35879 
Loop time of 252.61 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.342 ns/day, 70.169 hours/ns, 3.959 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 251.71     | 251.71     | 251.71     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14107    | 0.14107    | 0.14107    |   0.0 |  0.06
Output  | 0.00017619 | 0.00017619 | 0.00017619 |   0.0 |  0.00
Modify  | 0.65911    | 0.65911    | 0.65911    |   0.0 |  0.26
Other   |            | 0.09767    |            |       |  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:      331020.0 ave      331020 max      331020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331020
Ave neighs/atom = 82.755000
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 = 312.509581192302, Press = 0.926020779623727
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13102.554   -13102.554   -13263.255   -13263.255    310.88886    310.88886    67687.371    67687.371   -206.35879   -206.35879 
   21000   -13099.481   -13099.481    -13262.03    -13262.03     314.4623     314.4623     67640.55     67640.55    434.83623    434.83623 
Loop time of 253.222 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.341 ns/day, 70.339 hours/ns, 3.949 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 252.32     | 252.32     | 252.32     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14287    | 0.14287    | 0.14287    |   0.0 |  0.06
Output  | 0.00022958 | 0.00022958 | 0.00022958 |   0.0 |  0.00
Modify  | 0.66195    | 0.66195    | 0.66195    |   0.0 |  0.26
Other   |            | 0.09698    |            |       |  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:      331366.0 ave      331366 max      331366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331366
Ave neighs/atom = 82.841500
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 = 312.572162280235, Press = 0.477372144463245
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13099.481   -13099.481    -13262.03    -13262.03     314.4623     314.4623     67640.55     67640.55    434.83623    434.83623 
   22000   -13097.896   -13097.896   -13260.349   -13260.349    314.27704    314.27704     67715.89     67715.89    -256.1315    -256.1315 
Loop time of 253.912 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.340 ns/day, 70.531 hours/ns, 3.938 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 253.01     | 253.01     | 253.01     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14184    | 0.14184    | 0.14184    |   0.0 |  0.06
Output  | 0.00022974 | 0.00022974 | 0.00022974 |   0.0 |  0.00
Modify  | 0.66251    | 0.66251    | 0.66251    |   0.0 |  0.26
Other   |            | 0.09653    |            |       |  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:      331410.0 ave      331410 max      331410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331410
Ave neighs/atom = 82.852500
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 = 312.496929403547, Press = -1.4288519804472
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13097.896   -13097.896   -13260.349   -13260.349    314.27704    314.27704     67715.89     67715.89    -256.1315    -256.1315 
   23000   -13100.046   -13100.046   -13260.294   -13260.294    310.01212    310.01212    67700.814    67700.814    -126.9357    -126.9357 
Loop time of 253.678 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.341 ns/day, 70.466 hours/ns, 3.942 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 252.78     | 252.78     | 252.78     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14185    | 0.14185    | 0.14185    |   0.0 |  0.06
Output  | 0.00017727 | 0.00017727 | 0.00017727 |   0.0 |  0.00
Modify  | 0.66358    | 0.66358    | 0.66358    |   0.0 |  0.26
Other   |            | 0.09678    |            |       |  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:      331162.0 ave      331162 max      331162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331162
Ave neighs/atom = 82.790500
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 = 312.475249446997, Press = 2.37929867919321
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13100.046   -13100.046   -13260.294   -13260.294    310.01212    310.01212    67700.814    67700.814    -126.9357    -126.9357 
   24000   -13094.764   -13094.764    -13258.08    -13258.08    315.94483    315.94483    67613.969    67613.969    1082.1269    1082.1269 
Loop time of 253.831 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.340 ns/day, 70.509 hours/ns, 3.940 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 252.93     | 252.93     | 252.93     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14389    | 0.14389    | 0.14389    |   0.0 |  0.06
Output  | 0.0001774  | 0.0001774  | 0.0001774  |   0.0 |  0.00
Modify  | 0.66295    | 0.66295    | 0.66295    |   0.0 |  0.26
Other   |            | 0.09563    |            |       |  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:      331276.0 ave      331276 max      331276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331276
Ave neighs/atom = 82.819000
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 = 312.520476600677, Press = -1.31252907924816
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13094.764   -13094.764    -13258.08    -13258.08    315.94483    315.94483    67613.969    67613.969    1082.1269    1082.1269 
   25000   -13100.887   -13100.887   -13260.355   -13260.355    308.50209    308.50209    67765.002    67765.002   -821.48179   -821.48179 
Loop time of 256.124 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.337 ns/day, 71.146 hours/ns, 3.904 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 255.22     | 255.22     | 255.22     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14563    | 0.14563    | 0.14563    |   0.0 |  0.06
Output  | 0.00018014 | 0.00018014 | 0.00018014 |   0.0 |  0.00
Modify  | 0.66505    | 0.66505    | 0.66505    |   0.0 |  0.26
Other   |            | 0.09406    |            |       |  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:      331548.0 ave      331548 max      331548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331548
Ave neighs/atom = 82.887000
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 = 312.593938477697, Press = -0.306783926923057
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13100.887   -13100.887   -13260.355   -13260.355    308.50209    308.50209    67765.002    67765.002   -821.48179   -821.48179 
   26000   -13097.116   -13097.116   -13260.491   -13260.491    316.06035    316.06035    67701.511    67701.511    -89.12851    -89.12851 
Loop time of 253.796 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.340 ns/day, 70.499 hours/ns, 3.940 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    | 252.89     | 252.89     | 252.89     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14351    | 0.14351    | 0.14351    |   0.0 |  0.06
Output  | 0.00022357 | 0.00022357 | 0.00022357 |   0.0 |  0.00
Modify  | 0.66367    | 0.66367    | 0.66367    |   0.0 |  0.26
Other   |            | 0.09633    |            |       |  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:      331054.0 ave      331054 max      331054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331054
Ave neighs/atom = 82.763500
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 = 312.653430702983, Press = 0.46558102584232
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13097.116   -13097.116   -13260.491   -13260.491    316.06035    316.06035    67701.511    67701.511    -89.12851    -89.12851 
   27000   -13098.401   -13098.401   -13259.583   -13259.583    311.81729    311.81729    67673.937    67673.937    277.55315    277.55315 
Loop time of 253.897 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.340 ns/day, 70.527 hours/ns, 3.939 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    | 252.99     | 252.99     | 252.99     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14296    | 0.14296    | 0.14296    |   0.0 |  0.06
Output  | 0.00017651 | 0.00017651 | 0.00017651 |   0.0 |  0.00
Modify  | 0.66354    | 0.66354    | 0.66354    |   0.0 |  0.26
Other   |            | 0.09762    |            |       |  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:      331332.0 ave      331332 max      331332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331332
Ave neighs/atom = 82.833000
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 = 312.656892970928, Press = -0.00194342621223887
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13098.401   -13098.401   -13259.583   -13259.583    311.81729    311.81729    67673.937    67673.937    277.55315    277.55315 
   28000   -13099.195   -13099.195   -13260.457   -13260.457    311.97293    311.97293     67728.57     67728.57   -420.52864   -420.52864 
Loop time of 252.652 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.342 ns/day, 70.181 hours/ns, 3.958 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    | 251.75     | 251.75     | 251.75     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14141    | 0.14141    | 0.14141    |   0.0 |  0.06
Output  | 0.00017669 | 0.00017669 | 0.00017669 |   0.0 |  0.00
Modify  | 0.6594     | 0.6594     | 0.6594     |   0.0 |  0.26
Other   |            | 0.0966     |            |       |  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:      331170.0 ave      331170 max      331170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331170
Ave neighs/atom = 82.792500
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 = 312.673576416019, Press = -0.202991247239117
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13099.195   -13099.195   -13260.457   -13260.457    311.97293    311.97293     67728.57     67728.57   -420.52864   -420.52864 
   29000   -13098.328   -13098.328   -13259.355   -13259.355    311.51732    311.51732    67639.506    67639.506     629.9525     629.9525 
Loop time of 253.604 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.341 ns/day, 70.445 hours/ns, 3.943 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    | 252.7      | 252.7      | 252.7      |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14276    | 0.14276    | 0.14276    |   0.0 |  0.06
Output  | 0.00017734 | 0.00017734 | 0.00017734 |   0.0 |  0.00
Modify  | 0.66218    | 0.66218    | 0.66218    |   0.0 |  0.26
Other   |            | 0.09823    |            |       |  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:      331098.0 ave      331098 max      331098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331098
Ave neighs/atom = 82.774500
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 = 312.682458348386, Press = 1.53806132637451
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13098.328   -13098.328   -13259.355   -13259.355    311.51732    311.51732    67639.506    67639.506     629.9525     629.9525 
   30000   -13097.685   -13097.685    -13259.96    -13259.96     313.9332     313.9332    67664.223    67664.223    361.25008    361.25008 
Loop time of 253.364 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.341 ns/day, 70.379 hours/ns, 3.947 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    | 252.46     | 252.46     | 252.46     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14316    | 0.14316    | 0.14316    |   0.0 |  0.06
Output  | 0.00017804 | 0.00017804 | 0.00017804 |   0.0 |  0.00
Modify  | 0.66295    | 0.66295    | 0.66295    |   0.0 |  0.26
Other   |            | 0.09789    |            |       |  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:      331336.0 ave      331336 max      331336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331336
Ave neighs/atom = 82.834000
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 = 312.713210111264, Press = -1.81460071153949
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13097.685   -13097.685    -13259.96    -13259.96     313.9332     313.9332    67664.223    67664.223    361.25008    361.25008 
   31000   -13100.888   -13100.888   -13263.074   -13263.074    313.76055    313.76055    67738.428    67738.428   -691.11664   -691.11664 
Loop time of 253.147 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.341 ns/day, 70.319 hours/ns, 3.950 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    | 252.24     | 252.24     | 252.24     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14376    | 0.14376    | 0.14376    |   0.0 |  0.06
Output  | 0.00017834 | 0.00017834 | 0.00017834 |   0.0 |  0.00
Modify  | 0.66363    | 0.66363    | 0.66363    |   0.0 |  0.26
Other   |            | 0.09722    |            |       |  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:      331378.0 ave      331378 max      331378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331378
Ave neighs/atom = 82.844500
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 = 312.76653018978, Press = 0.961613387676936
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13100.888   -13100.888   -13263.074   -13263.074    313.76055    313.76055    67738.428    67738.428   -691.11664   -691.11664 
   32000   -13099.794   -13099.794   -13263.381   -13263.381    316.47121    316.47121    67659.926    67659.926    155.23815    155.23815 
Loop time of 252.412 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.342 ns/day, 70.114 hours/ns, 3.962 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    | 251.51     | 251.51     | 251.51     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14241    | 0.14241    | 0.14241    |   0.0 |  0.06
Output  | 0.0001764  | 0.0001764  | 0.0001764  |   0.0 |  0.00
Modify  | 0.65951    | 0.65951    | 0.65951    |   0.0 |  0.26
Other   |            | 0.0969     |            |       |  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:      331140.0 ave      331140 max      331140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331140
Ave neighs/atom = 82.785000
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 = 312.821307794766, Press = 0.160421268381436
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13099.794   -13099.794   -13263.381   -13263.381    316.47121    316.47121    67659.926    67659.926    155.23815    155.23815 
   33000   -13096.205   -13096.205   -13261.323   -13261.323    319.43226    319.43226    67726.545    67726.545   -380.53151   -380.53151 
Loop time of 253.498 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.341 ns/day, 70.416 hours/ns, 3.945 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    | 252.54     | 252.54     | 252.54     |   0.0 | 99.62
Neigh   | 0.053279   | 0.053279   | 0.053279   |   0.0 |  0.02
Comm    | 0.14564    | 0.14564    | 0.14564    |   0.0 |  0.06
Output  | 0.00022331 | 0.00022331 | 0.00022331 |   0.0 |  0.00
Modify  | 0.65977    | 0.65977    | 0.65977    |   0.0 |  0.26
Other   |            | 0.09706    |            |       |  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:      331076.0 ave      331076 max      331076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331076
Ave neighs/atom = 82.769000
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.841091739668, Press = -0.535703819014352
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13096.205   -13096.205   -13261.323   -13261.323    319.43226    319.43226    67726.545    67726.545   -380.53151   -380.53151 
   34000   -13103.861   -13103.861   -13263.762   -13263.762    309.33971    309.33971    67601.907    67601.907    670.69579    670.69579 
Loop time of 252.771 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.342 ns/day, 70.214 hours/ns, 3.956 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    | 251.87     | 251.87     | 251.87     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14114    | 0.14114    | 0.14114    |   0.0 |  0.06
Output  | 0.00017826 | 0.00017826 | 0.00017826 |   0.0 |  0.00
Modify  | 0.66001    | 0.66001    | 0.66001    |   0.0 |  0.26
Other   |            | 0.09667    |            |       |  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:      331242.0 ave      331242 max      331242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331242
Ave neighs/atom = 82.810500
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 = 312.842417474265, Press = 0.212738336794315
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13103.861   -13103.861   -13263.762   -13263.762    309.33971    309.33971    67601.907    67601.907    670.69579    670.69579 
   35000    -13098.77    -13098.77   -13259.705   -13259.705    311.33978    311.33978    67760.419    67760.419    -710.5225    -710.5225 
Loop time of 253.092 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.341 ns/day, 70.303 hours/ns, 3.951 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    | 252.19     | 252.19     | 252.19     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14245    | 0.14245    | 0.14245    |   0.0 |  0.06
Output  | 0.00022163 | 0.00022163 | 0.00022163 |   0.0 |  0.00
Modify  | 0.65901    | 0.65901    | 0.65901    |   0.0 |  0.26
Other   |            | 0.09702    |            |       |  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:      331612.0 ave      331612 max      331612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331612
Ave neighs/atom = 82.903000
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 = 312.780025235351, Press = -1.09239026009997
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000    -13098.77    -13098.77   -13259.705   -13259.705    311.33978    311.33978    67760.419    67760.419    -710.5225    -710.5225 
   36000   -13097.985   -13097.985   -13260.321   -13260.321     314.0503     314.0503    67712.201    67712.201   -204.35678   -204.35678 
Loop time of 252.422 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.342 ns/day, 70.117 hours/ns, 3.962 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    | 251.52     | 251.52     | 251.52     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14205    | 0.14205    | 0.14205    |   0.0 |  0.06
Output  | 0.00017739 | 0.00017739 | 0.00017739 |   0.0 |  0.00
Modify  | 0.6592     | 0.6592     | 0.6592     |   0.0 |  0.26
Other   |            | 0.09697    |            |       |  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:      330972.0 ave      330972 max      330972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330972
Ave neighs/atom = 82.743000
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 = 312.831448666536, Press = 1.51050929225042
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -13097.985   -13097.985   -13260.321   -13260.321     314.0503     314.0503    67712.201    67712.201   -204.35678   -204.35678 
   37000   -13095.558   -13095.558   -13257.735   -13257.735    313.74297    313.74297    67667.573    67667.573    474.76077    474.76077 
Loop time of 252.801 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.342 ns/day, 70.222 hours/ns, 3.956 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    | 251.9      | 251.9      | 251.9      |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14165    | 0.14165    | 0.14165    |   0.0 |  0.06
Output  | 0.00017827 | 0.00017827 | 0.00017827 |   0.0 |  0.00
Modify  | 0.66033    | 0.66033    | 0.66033    |   0.0 |  0.26
Other   |            | 0.09749    |            |       |  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:      331228.0 ave      331228 max      331228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331228
Ave neighs/atom = 82.807000
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 = 312.859284190822, Press = -0.56054821468531
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -13095.558   -13095.558   -13257.735   -13257.735    313.74297    313.74297    67667.573    67667.573    474.76077    474.76077 
   38000   -13102.909   -13102.909   -13261.103   -13261.103    306.03817    306.03817    67665.249    67665.249    166.73374    166.73374 
Loop time of 253.062 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.341 ns/day, 70.295 hours/ns, 3.952 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    | 252.16     | 252.16     | 252.16     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14281    | 0.14281    | 0.14281    |   0.0 |  0.06
Output  | 0.00017804 | 0.00017804 | 0.00017804 |   0.0 |  0.00
Modify  | 0.65941    | 0.65941    | 0.65941    |   0.0 |  0.26
Other   |            | 0.09749    |            |       |  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:      331196.0 ave      331196 max      331196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331196
Ave neighs/atom = 82.799000
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 = 312.858053286891, Press = -0.425240018164476
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -13102.909   -13102.909   -13261.103   -13261.103    306.03817    306.03817    67665.249    67665.249    166.73374    166.73374 
   39000   -13096.523   -13096.523   -13260.091   -13260.091    316.43355    316.43355    67712.715    67712.715   -182.01771   -182.01771 
Loop time of 253.708 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.341 ns/day, 70.475 hours/ns, 3.942 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    | 252.81     | 252.81     | 252.81     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14312    | 0.14312    | 0.14312    |   0.0 |  0.06
Output  | 0.0001767  | 0.0001767  | 0.0001767  |   0.0 |  0.00
Modify  | 0.66184    | 0.66184    | 0.66184    |   0.0 |  0.26
Other   |            | 0.09777    |            |       |  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:      331322.0 ave      331322 max      331322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331322
Ave neighs/atom = 82.830500
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 = 312.819067566023, Press = 0.443198195322829
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -13096.523   -13096.523   -13260.091   -13260.091    316.43355    316.43355    67712.715    67712.715   -182.01771   -182.01771 
   40000   -13098.809   -13098.809   -13262.597   -13262.597    316.85924    316.85924     67618.44     67618.44    630.20616    630.20616 
Loop time of 253.439 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.341 ns/day, 70.400 hours/ns, 3.946 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    | 252.53     | 252.53     | 252.53     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14256    | 0.14256    | 0.14256    |   0.0 |  0.06
Output  | 0.00017671 | 0.00017671 | 0.00017671 |   0.0 |  0.00
Modify  | 0.66411    | 0.66411    | 0.66411    |   0.0 |  0.26
Other   |            | 0.09799    |            |       |  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:      331148.0 ave      331148 max      331148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331148
Ave neighs/atom = 82.787000
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 = 312.827685155026, Press = -0.431784502087097
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -13098.809   -13098.809   -13262.597   -13262.597    316.85924    316.85924     67618.44     67618.44    630.20616    630.20616 
   41000   -13094.952   -13094.952   -13256.729   -13256.729    312.96835    312.96835    67864.075    67864.075   -1604.6832   -1604.6832 
Loop time of 254.14 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.340 ns/day, 70.595 hours/ns, 3.935 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    | 253.18     | 253.18     | 253.18     |   0.0 | 99.62
Neigh   | 0.053175   | 0.053175   | 0.053175   |   0.0 |  0.02
Comm    | 0.14681    | 0.14681    | 0.14681    |   0.0 |  0.06
Output  | 0.00051302 | 0.00051302 | 0.00051302 |   0.0 |  0.00
Modify  | 0.66432    | 0.66432    | 0.66432    |   0.0 |  0.26
Other   |            | 0.09684    |            |       |  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:      330992.0 ave      330992 max      330992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330992
Ave neighs/atom = 82.748000
Neighbor list builds = 1
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.868953753715, Press = -0.902099891480969
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -13094.952   -13094.952   -13256.729   -13256.729    312.96835    312.96835    67864.075    67864.075   -1604.6832   -1604.6832 
   42000   -13099.347   -13099.347   -13260.118   -13260.118    311.02299    311.02299    67664.567    67664.567    325.88184    325.88184 
Loop time of 252.903 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.342 ns/day, 70.251 hours/ns, 3.954 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    | 252        | 252        | 252        |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1426     | 0.1426     | 0.1426     |   0.0 |  0.06
Output  | 0.00023101 | 0.00023101 | 0.00023101 |   0.0 |  0.00
Modify  | 0.66526    | 0.66526    | 0.66526    |   0.0 |  0.26
Other   |            | 0.09634    |            |       |  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:      330734.0 ave      330734 max      330734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330734
Ave neighs/atom = 82.683500
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 = 312.899873122938, Press = 1.10850706318266
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -13099.347   -13099.347   -13260.118   -13260.118    311.02299    311.02299    67664.567    67664.567    325.88184    325.88184 
   43000   -13094.411   -13094.411   -13257.525   -13257.525    315.55533    315.55533    67651.382    67651.382    765.70606    765.70606 
Loop time of 252.878 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.342 ns/day, 70.244 hours/ns, 3.954 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    | 251.97     | 251.97     | 251.97     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1436     | 0.1436     | 0.1436     |   0.0 |  0.06
Output  | 0.00017778 | 0.00017778 | 0.00017778 |   0.0 |  0.00
Modify  | 0.66451    | 0.66451    | 0.66451    |   0.0 |  0.26
Other   |            | 0.09694    |            |       |  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:      331348.0 ave      331348 max      331348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331348
Ave neighs/atom = 82.837000
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 = 312.961332487375, Press = -0.230894071223554
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -13094.411   -13094.411   -13257.525   -13257.525    315.55533    315.55533    67651.382    67651.382    765.70606    765.70606 
   44000   -13100.391   -13100.391   -13262.037   -13262.037    312.71553    312.71553    67722.695    67722.695   -497.65439   -497.65439 
Loop time of 252.699 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.342 ns/day, 70.194 hours/ns, 3.957 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    | 251.79     | 251.79     | 251.79     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14347    | 0.14347    | 0.14347    |   0.0 |  0.06
Output  | 0.000178   | 0.000178   | 0.000178   |   0.0 |  0.00
Modify  | 0.66339    | 0.66339    | 0.66339    |   0.0 |  0.26
Other   |            | 0.09721    |            |       |  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:      331412.0 ave      331412 max      331412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331412
Ave neighs/atom = 82.853000
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 = 312.997971722878, Press = -0.56733867357806
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -13100.391   -13100.391   -13262.037   -13262.037    312.71553    312.71553    67722.695    67722.695   -497.65439   -497.65439 
   45000   -13097.182   -13097.182   -13259.591   -13259.591    314.19038    314.19038    67678.226    67678.226    224.41348    224.41348 
Loop time of 253.234 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.341 ns/day, 70.343 hours/ns, 3.949 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    | 252.33     | 252.33     | 252.33     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1428     | 0.1428     | 0.1428     |   0.0 |  0.06
Output  | 0.00022943 | 0.00022943 | 0.00022943 |   0.0 |  0.00
Modify  | 0.66132    | 0.66132    | 0.66132    |   0.0 |  0.26
Other   |            | 0.09626    |            |       |  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:      331186.0 ave      331186 max      331186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331186
Ave neighs/atom = 82.796500
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 = 312.995414415181, Press = 0.893469103659993
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -13097.182   -13097.182   -13259.591   -13259.591    314.19038    314.19038    67678.226    67678.226    224.41348    224.41348 
   46000   -13098.385   -13098.385   -13260.094   -13260.094    312.83803    312.83803    67662.165    67662.165    376.56127    376.56127 
Loop time of 253.253 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.341 ns/day, 70.348 hours/ns, 3.949 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    | 252.35     | 252.35     | 252.35     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14353    | 0.14353    | 0.14353    |   0.0 |  0.06
Output  | 0.00022234 | 0.00022234 | 0.00022234 |   0.0 |  0.00
Modify  | 0.66151    | 0.66151    | 0.66151    |   0.0 |  0.26
Other   |            | 0.09804    |            |       |  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:      331236.0 ave      331236 max      331236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331236
Ave neighs/atom = 82.809000
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 = 313.011440955369, Press = -0.932795543254204
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -13098.385   -13098.385   -13260.094   -13260.094    312.83803    312.83803    67662.165    67662.165    376.56127    376.56127 
   47000   -13101.131   -13101.131     -13262.4     -13262.4    311.98533    311.98533    67793.739    67793.739   -1291.1929   -1291.1929 
Loop time of 253.02 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.341 ns/day, 70.283 hours/ns, 3.952 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    | 252.12     | 252.12     | 252.12     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1423     | 0.1423     | 0.1423     |   0.0 |  0.06
Output  | 0.000178   | 0.000178   | 0.000178   |   0.0 |  0.00
Modify  | 0.66077    | 0.66077    | 0.66077    |   0.0 |  0.26
Other   |            | 0.09655    |            |       |  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:      331516.0 ave      331516 max      331516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331516
Ave neighs/atom = 82.879000
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 = 313.033794166981, Press = 0.24602051530535
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -13101.131   -13101.131     -13262.4     -13262.4    311.98533    311.98533    67793.739    67793.739   -1291.1929   -1291.1929 
   48000   -13091.418   -13091.418   -13257.635   -13257.635    321.55834    321.55834    67604.783    67604.783    1272.4895    1272.4895 
Loop time of 252.312 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.342 ns/day, 70.087 hours/ns, 3.963 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    | 251.41     | 251.41     | 251.41     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14116    | 0.14116    | 0.14116    |   0.0 |  0.06
Output  | 0.00017557 | 0.00017557 | 0.00017557 |   0.0 |  0.00
Modify  | 0.66205    | 0.66205    | 0.66205    |   0.0 |  0.26
Other   |            | 0.09602    |            |       |  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:      330880.0 ave      330880 max      330880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 330880
Ave neighs/atom = 82.720000
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 = 313.077251718244, Press = 0.823879372220121
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -13091.418   -13091.418   -13257.635   -13257.635    321.55834    321.55834    67604.783    67604.783    1272.4895    1272.4895 
   49000   -13100.297   -13100.297   -13258.627   -13258.627    306.30041    306.30041    67693.138    67693.138    44.065207    44.065207 
Loop time of 252.442 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.342 ns/day, 70.123 hours/ns, 3.961 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    | 251.54     | 251.54     | 251.54     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14256    | 0.14256    | 0.14256    |   0.0 |  0.06
Output  | 0.00017747 | 0.00017747 | 0.00017747 |   0.0 |  0.00
Modify  | 0.66097    | 0.66097    | 0.66097    |   0.0 |  0.26
Other   |            | 0.09686    |            |       |  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:      331500.0 ave      331500 max      331500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331500
Ave neighs/atom = 82.875000
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 = 313.122833412991, Press = -0.58796713830353
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -13100.297   -13100.297   -13258.627   -13258.627    306.30041    306.30041    67693.138    67693.138    44.065207    44.065207 
   50000   -13098.587   -13098.587    -13258.36    -13258.36    309.09153    309.09153      67723.9      67723.9   -182.62229   -182.62229 
Loop time of 252.813 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.342 ns/day, 70.226 hours/ns, 3.955 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    | 251.91     | 251.91     | 251.91     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1426     | 0.1426     | 0.1426     |   0.0 |  0.06
Output  | 0.00017845 | 0.00017845 | 0.00017845 |   0.0 |  0.00
Modify  | 0.66068    | 0.66068    | 0.66068    |   0.0 |  0.26
Other   |            | 0.09716    |            |       |  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:      331212.0 ave      331212 max      331212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331212
Ave neighs/atom = 82.803000
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 = 313.097592872386, Press = 0.232646733001363
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.1
  ghost atom cutoff = 7.1
  binsize = 3.55, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -13098.587   -13098.587    -13258.36    -13258.36    309.09153    309.09153      67723.9      67723.9   -182.62229   -182.62229 
   51000   -13102.679   -13102.679   -13263.053   -13263.053    310.25496    310.25496    67647.065    67647.065    261.40521    261.40521 
Loop time of 252.899 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.342 ns/day, 70.250 hours/ns, 3.954 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    | 252        | 252        | 252        |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14294    | 0.14294    | 0.14294    |   0.0 |  0.06
Output  | 0.00017624 | 0.00017624 | 0.00017624 |   0.0 |  0.00
Modify  | 0.66224    | 0.66224    | 0.66224    |   0.0 |  0.26
Other   |            | 0.09669    |            |       |  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:      331244.0 ave      331244 max      331244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 331244
Ave neighs/atom = 82.811000
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
67690.9763925639

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0