# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.5562932789325723*${_u_distance}
variable latticeconst_converted equal 3.5562932789325723*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55629327893257
Lattice spacing in x,y,z = 3.5562933 3.5562933 3.5562933
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 (35.562933 35.562933 35.562933)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.562933 35.562933 35.562933)
  create_atoms CPU = 0.006 seconds

variable mass_converted equal 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C

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

kim interactions C
#=== BEGIN kim interactions ==================================
pair_style kim Tersoff_LAMMPS_Tersoff_1994_SiC__MO_794973922560_000
pair_coeff * * C
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 44977.2301895718    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44977.2301895718/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44977.2301895718/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44977.2301895718/(1*1*${_u_distance})
variable      V0_metal equal 44977.2301895718/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44977.2301895718*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44977.2301895718 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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_794973922560_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -59439.447   -59439.447   -59783.908   -59783.908       333.15       333.15     44977.23     44977.23    8180.2514    8180.2514 
    1000   -59060.926   -59060.926   -59409.962   -59409.962    337.57434    337.57434    45257.658    45257.658   -3555.5279   -3555.5279 
Loop time of 249.459 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.346 ns/day, 69.294 hours/ns, 4.009 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    | 247.72     | 247.72     | 247.72     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24427    | 0.24427    | 0.24427    |   0.0 |  0.10
Output  | 0.00031382 | 0.00031382 | 0.00031382 |   0.0 |  0.00
Modify  | 1.334      | 1.334      | 1.334      |   0.0 |  0.53
Other   |            | 0.164      |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      688000.0 ave      688000 max      688000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688000
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -59060.926   -59060.926   -59409.962   -59409.962    337.57434    337.57434    45257.658    45257.658   -3555.5279   -3555.5279 
    2000    -59097.03    -59097.03   -59450.558   -59450.558    341.91926    341.91926    45191.199    45191.199      1416.94      1416.94 
Loop time of 271.961 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.318 ns/day, 75.545 hours/ns, 3.677 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    | 270.04     | 270.04     | 270.04     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25986    | 0.25986    | 0.25986    |   0.0 |  0.10
Output  | 0.00026147 | 0.00026147 | 0.00026147 |   0.0 |  0.00
Modify  | 1.4829     | 1.4829     | 1.4829     |   0.0 |  0.55
Other   |            | 0.1776     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      704066.0 ave      704066 max      704066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704066
Ave neighs/atom = 88.008250
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -59097.03    -59097.03   -59450.558   -59450.558    341.91926    341.91926    45191.199    45191.199      1416.94      1416.94 
    3000   -59081.266   -59081.266   -59435.893   -59435.893     342.9824     342.9824    45216.704    45216.704   -378.51906   -378.51906 
Loop time of 268.334 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.322 ns/day, 74.537 hours/ns, 3.727 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    | 266.43     | 266.43     | 266.43     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25737    | 0.25737    | 0.25737    |   0.0 |  0.10
Output  | 0.00026456 | 0.00026456 | 0.00026456 |   0.0 |  0.00
Modify  | 1.4689     | 1.4689     | 1.4689     |   0.0 |  0.55
Other   |            | 0.1765     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      704234.0 ave      704234 max      704234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704234
Ave neighs/atom = 88.029250
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -59081.266   -59081.266   -59435.893   -59435.893     342.9824     342.9824    45216.704    45216.704   -378.51906   -378.51906 
    4000   -59085.346   -59085.346   -59421.684   -59421.684    325.29334    325.29334    45218.589    45218.589   -286.37679   -286.37679 
Loop time of 274.676 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.315 ns/day, 76.299 hours/ns, 3.641 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    | 272.72     | 272.72     | 272.72     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26158    | 0.26158    | 0.26158    |   0.0 |  0.10
Output  | 0.00026375 | 0.00026375 | 0.00026375 |   0.0 |  0.00
Modify  | 1.5154     | 1.5154     | 1.5154     |   0.0 |  0.55
Other   |            | 0.179      |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      703758.0 ave      703758 max      703758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703758
Ave neighs/atom = 87.969750
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -59085.346   -59085.346   -59421.684   -59421.684    325.29334    325.29334    45218.589    45218.589   -286.37679   -286.37679 
    5000   -59089.949   -59089.949   -59432.382   -59432.382    331.18894    331.18894    45190.453    45190.453    1720.9756    1720.9756 
Loop time of 272.016 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.318 ns/day, 75.560 hours/ns, 3.676 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    | 270.11     | 270.11     | 270.11     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25758    | 0.25758    | 0.25758    |   0.0 |  0.09
Output  | 0.00033723 | 0.00033723 | 0.00033723 |   0.0 |  0.00
Modify  | 1.4676     | 1.4676     | 1.4676     |   0.0 |  0.54
Other   |            | 0.1772     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      704498.0 ave      704498 max      704498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704498
Ave neighs/atom = 88.062250
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 = 333.215438083968, Press = 385.324629859794
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -59089.949   -59089.949   -59432.382   -59432.382    331.18894    331.18894    45190.453    45190.453    1720.9756    1720.9756 
    6000   -59079.797   -59079.797   -59426.045   -59426.045    334.87805    334.87805    45261.452    45261.452   -4886.8549   -4886.8549 
Loop time of 270.586 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.319 ns/day, 75.163 hours/ns, 3.696 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    | 268.67     | 268.67     | 268.67     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25504    | 0.25504    | 0.25504    |   0.0 |  0.09
Output  | 0.00029417 | 0.00029417 | 0.00029417 |   0.0 |  0.00
Modify  | 1.4884     | 1.4884     | 1.4884     |   0.0 |  0.55
Other   |            | 0.1758     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      704842.0 ave      704842 max      704842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704842
Ave neighs/atom = 88.105250
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 = 332.713374463297, Press = -37.459198777693
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -59079.797   -59079.797   -59426.045   -59426.045    334.87805    334.87805    45261.452    45261.452   -4886.8549   -4886.8549 
    7000   -59092.023   -59092.023   -59434.983   -59434.983    331.69833    331.69833    45166.436    45166.436    4197.3742    4197.3742 
Loop time of 276.853 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.312 ns/day, 76.904 hours/ns, 3.612 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    | 274.88     | 274.88     | 274.88     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25802    | 0.25802    | 0.25802    |   0.0 |  0.09
Output  | 0.00034397 | 0.00034397 | 0.00034397 |   0.0 |  0.00
Modify  | 1.5361     | 1.5361     | 1.5361     |   0.0 |  0.55
Other   |            | 0.1807     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      703542.0 ave      703542 max      703542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703542
Ave neighs/atom = 87.942750
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 = 332.998289182888, Press = -10.3545599565697
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -59092.023   -59092.023   -59434.983   -59434.983    331.69833    331.69833    45166.436    45166.436    4197.3742    4197.3742 
    8000   -59080.899   -59080.899   -59431.583   -59431.583    339.16869    339.16869    45227.737    45227.737   -1338.6467   -1338.6467 
Loop time of 273.755 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.316 ns/day, 76.043 hours/ns, 3.653 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 271.77     | 271.77     | 271.77     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26127    | 0.26127    | 0.26127    |   0.0 |  0.10
Output  | 0.00022229 | 0.00022229 | 0.00022229 |   0.0 |  0.00
Modify  | 1.5418     | 1.5418     | 1.5418     |   0.0 |  0.56
Other   |            | 0.1789     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      704998.0 ave      704998 max      704998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704998
Ave neighs/atom = 88.124750
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 = 333.094000323223, Press = 8.75486423486614
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -59080.899   -59080.899   -59431.583   -59431.583    339.16869    339.16869    45227.737    45227.737   -1338.6467   -1338.6467 
    9000   -59088.359   -59088.359   -59428.769   -59428.769      329.232      329.232     45206.27     45206.27    654.22422    654.22422 
Loop time of 277.911 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.311 ns/day, 77.197 hours/ns, 3.598 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    | 275.9      | 275.9      | 275.9      |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26262    | 0.26262    | 0.26262    |   0.0 |  0.09
Output  | 0.00022619 | 0.00022619 | 0.00022619 |   0.0 |  0.00
Modify  | 1.5665     | 1.5665     | 1.5665     |   0.0 |  0.56
Other   |            | 0.1829     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      703952.0 ave      703952 max      703952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703952
Ave neighs/atom = 87.994000
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 = 333.006466865647, Press = -8.40386331607989
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -59088.359   -59088.359   -59428.769   -59428.769      329.232      329.232     45206.27     45206.27    654.22422    654.22422 
   10000   -59087.976   -59087.976   -59432.414   -59432.414    333.12753    333.12753    45211.253    45211.253    -64.20103    -64.20103 
Loop time of 277.84 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.311 ns/day, 77.178 hours/ns, 3.599 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    | 275.84     | 275.84     | 275.84     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26185    | 0.26185    | 0.26185    |   0.0 |  0.09
Output  | 0.00036233 | 0.00036233 | 0.00036233 |   0.0 |  0.00
Modify  | 1.5562     | 1.5562     | 1.5562     |   0.0 |  0.56
Other   |            | 0.1798     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      704218.0 ave      704218 max      704218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704218
Ave neighs/atom = 88.027250
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 = 333.124309186456, Press = 6.74029779301602
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -59087.976   -59087.976   -59432.414   -59432.414    333.12753    333.12753    45211.253    45211.253    -64.20103    -64.20103 
   11000   -59079.227   -59079.227   -59427.126   -59427.126    336.47515    336.47515    45229.195    45229.195   -1430.7974   -1430.7974 
Loop time of 272.916 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.317 ns/day, 75.810 hours/ns, 3.664 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    | 270.98     | 270.98     | 270.98     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25706    | 0.25706    | 0.25706    |   0.0 |  0.09
Output  | 0.00022732 | 0.00022732 | 0.00022732 |   0.0 |  0.00
Modify  | 1.5044     | 1.5044     | 1.5044     |   0.0 |  0.55
Other   |            | 0.1784     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      704180.0 ave      704180 max      704180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704180
Ave neighs/atom = 88.022500
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 = 333.105288469092, Press = -11.2628089756245
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -59079.227   -59079.227   -59427.126   -59427.126    336.47515    336.47515    45229.195    45229.195   -1430.7974   -1430.7974 
   12000   -59087.961   -59087.961   -59431.219   -59431.219    331.98661    331.98661    45174.321    45174.321    3490.8108    3490.8108 
Loop time of 275.658 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.313 ns/day, 76.572 hours/ns, 3.628 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    | 273.69     | 273.69     | 273.69     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25901    | 0.25901    | 0.25901    |   0.0 |  0.09
Output  | 0.00022248 | 0.00022248 | 0.00022248 |   0.0 |  0.00
Modify  | 1.529      | 1.529      | 1.529      |   0.0 |  0.55
Other   |            | 0.1779     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      703824.0 ave      703824 max      703824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703824
Ave neighs/atom = 87.978000
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 = 333.272484372301, Press = 8.50944347203538
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -59087.961   -59087.961   -59431.219   -59431.219    331.98661    331.98661    45174.321    45174.321    3490.8108    3490.8108 
   13000   -59082.241   -59082.241   -59425.344   -59425.344    331.83687    331.83687    45256.479    45256.479   -4301.8156   -4301.8156 
Loop time of 276.16 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.313 ns/day, 76.711 hours/ns, 3.621 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    | 274.17     | 274.17     | 274.17     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26187    | 0.26187    | 0.26187    |   0.0 |  0.09
Output  | 0.00038481 | 0.00038481 | 0.00038481 |   0.0 |  0.00
Modify  | 1.5513     | 1.5513     | 1.5513     |   0.0 |  0.56
Other   |            | 0.1801     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      705162.0 ave      705162 max      705162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705162
Ave neighs/atom = 88.145250
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 = 333.40322929139, Press = -2.63412660484097
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -59082.241   -59082.241   -59425.344   -59425.344    331.83687    331.83687    45256.479    45256.479   -4301.8156   -4301.8156 
   14000   -59092.708   -59092.708   -59436.881   -59436.881    332.87102    332.87102     45196.19     45196.19    1487.1694    1487.1694 
Loop time of 273.561 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.316 ns/day, 75.989 hours/ns, 3.655 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    | 271.6      | 271.6      | 271.6      |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25823    | 0.25823    | 0.25823    |   0.0 |  0.09
Output  | 0.00023194 | 0.00023194 | 0.00023194 |   0.0 |  0.00
Modify  | 1.5206     | 1.5206     | 1.5206     |   0.0 |  0.56
Other   |            | 0.1794     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      703566.0 ave      703566 max      703566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703566
Ave neighs/atom = 87.945750
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 = 333.344577144721, Press = -1.71051879769845
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -59092.708   -59092.708   -59436.881   -59436.881    332.87102    332.87102     45196.19     45196.19    1487.1694    1487.1694 
   15000   -59081.814   -59081.814   -59428.582   -59428.582    335.38125    335.38125    45222.004    45222.004   -924.08157   -924.08157 
Loop time of 268.695 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.322 ns/day, 74.638 hours/ns, 3.722 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    | 266.78     | 266.78     | 266.78     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25582    | 0.25582    | 0.25582    |   0.0 |  0.10
Output  | 0.00062223 | 0.00062223 | 0.00062223 |   0.0 |  0.00
Modify  | 1.4813     | 1.4813     | 1.4813     |   0.0 |  0.55
Other   |            | 0.1747     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      704426.0 ave      704426 max      704426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704426
Ave neighs/atom = 88.053250
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 = 333.254993105215, Press = 1.16969748384068
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -59081.814   -59081.814   -59428.582   -59428.582    335.38125    335.38125    45222.004    45222.004   -924.08157   -924.08157 
   16000   -59094.415   -59094.415   -59435.509   -59435.509    329.89407    329.89407    45203.598    45203.598    422.66499    422.66499 
Loop time of 272.031 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.318 ns/day, 75.564 hours/ns, 3.676 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    | 270.08     | 270.08     | 270.08     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25878    | 0.25878    | 0.25878    |   0.0 |  0.10
Output  | 0.00022644 | 0.00022644 | 0.00022644 |   0.0 |  0.00
Modify  | 1.511      | 1.511      | 1.511      |   0.0 |  0.56
Other   |            | 0.1779     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      703928.0 ave      703928 max      703928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703928
Ave neighs/atom = 87.991000
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 = 333.118992681655, Press = -3.30276926180367
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -59094.415   -59094.415   -59435.509   -59435.509    329.89407    329.89407    45203.598    45203.598    422.66499    422.66499 
   17000   -59083.409   -59083.409   -59431.264   -59431.264    336.43214    336.43214    45211.981    45211.981    109.70288    109.70288 
Loop time of 273.821 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.316 ns/day, 76.062 hours/ns, 3.652 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    | 271.84     | 271.84     | 271.84     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26098    | 0.26098    | 0.26098    |   0.0 |  0.10
Output  | 0.00034887 | 0.00034887 | 0.00034887 |   0.0 |  0.00
Modify  | 1.545      | 1.545      | 1.545      |   0.0 |  0.56
Other   |            | 0.1801     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      704572.0 ave      704572 max      704572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704572
Ave neighs/atom = 88.071500
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 = 333.102976926432, Press = 4.61344114980424
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -59083.409   -59083.409   -59431.264   -59431.264    336.43214    336.43214    45211.981    45211.981    109.70288    109.70288 
   18000   -59089.503   -59089.503   -59434.948   -59434.948    334.10194    334.10194    45231.753    45231.753   -2164.8952   -2164.8952 
Loop time of 273.917 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.315 ns/day, 76.088 hours/ns, 3.651 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    | 271.94     | 271.94     | 271.94     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26061    | 0.26061    | 0.26061    |   0.0 |  0.10
Output  | 0.000263   | 0.000263   | 0.000263   |   0.0 |  0.00
Modify  | 1.5337     | 1.5337     | 1.5337     |   0.0 |  0.56
Other   |            | 0.1797     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      704576.0 ave      704576 max      704576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704576
Ave neighs/atom = 88.072000
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 = 333.029140968015, Press = -7.04169195447595
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -59089.503   -59089.503   -59434.948   -59434.948    334.10194    334.10194    45231.753    45231.753   -2164.8952   -2164.8952 
   19000   -59084.505   -59084.505   -59430.492   -59430.492    334.62632    334.62632    45178.066    45178.066    3386.2178    3386.2178 
Loop time of 266.751 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.324 ns/day, 74.098 hours/ns, 3.749 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    | 264.84     | 264.84     | 264.84     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2541     | 0.2541     | 0.2541     |   0.0 |  0.10
Output  | 0.00027999 | 0.00027999 | 0.00027999 |   0.0 |  0.00
Modify  | 1.4802     | 1.4802     | 1.4802     |   0.0 |  0.55
Other   |            | 0.1755     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      703810.0 ave      703810 max      703810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703810
Ave neighs/atom = 87.976250
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 = 333.037162427087, Press = 3.54098323126947
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -59084.505   -59084.505   -59430.492   -59430.492    334.62632    334.62632    45178.066    45178.066    3386.2178    3386.2178 
   20000   -59086.384   -59086.384   -59429.153   -59429.153    331.51269    331.51269    45243.108    45243.108   -3007.1617   -3007.1617 
Loop time of 271.485 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.318 ns/day, 75.413 hours/ns, 3.683 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    | 269.55     | 269.55     | 269.55     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25881    | 0.25881    | 0.25881    |   0.0 |  0.10
Output  | 0.00023582 | 0.00023582 | 0.00023582 |   0.0 |  0.00
Modify  | 1.4966     | 1.4966     | 1.4966     |   0.0 |  0.55
Other   |            | 0.1753     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      705078.0 ave      705078 max      705078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705078
Ave neighs/atom = 88.134750
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 = 333.068690681671, Press = -0.876797492623106
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -59086.384   -59086.384   -59429.153   -59429.153    331.51269    331.51269    45243.108    45243.108   -3007.1617   -3007.1617 
   21000   -59086.915   -59086.915   -59432.161   -59432.161    333.90996    333.90996    45189.245    45189.245    2286.4848    2286.4848 
Loop time of 272.945 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.317 ns/day, 75.818 hours/ns, 3.664 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    | 270.97     | 270.97     | 270.97     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26091    | 0.26091    | 0.26091    |   0.0 |  0.10
Output  | 0.00022611 | 0.00022611 | 0.00022611 |   0.0 |  0.00
Modify  | 1.5307     | 1.5307     | 1.5307     |   0.0 |  0.56
Other   |            | 0.1784     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      703766.0 ave      703766 max      703766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703766
Ave neighs/atom = 87.970750
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 = 333.175972077728, Press = -1.77219616326358
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -59086.915   -59086.915   -59432.161   -59432.161    333.90996    333.90996    45189.245    45189.245    2286.4848    2286.4848 
   22000   -59083.305   -59083.305   -59431.099   -59431.099    336.37351    336.37351    45227.075    45227.075   -1338.6582   -1338.6582 
Loop time of 269.453 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.321 ns/day, 74.848 hours/ns, 3.711 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    | 267.52     | 267.52     | 267.52     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2576     | 0.2576     | 0.2576     |   0.0 |  0.10
Output  | 0.00030721 | 0.00030721 | 0.00030721 |   0.0 |  0.00
Modify  | 1.4969     | 1.4969     | 1.4969     |   0.0 |  0.56
Other   |            | 0.1765     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      704506.0 ave      704506 max      704506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704506
Ave neighs/atom = 88.063250
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 = 333.118334467184, Press = 2.11733573977019
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -59083.305   -59083.305   -59431.099   -59431.099    336.37351    336.37351    45227.075    45227.075   -1338.6582   -1338.6582 
   23000    -59092.17    -59092.17   -59432.682   -59432.682    329.33079    329.33079    45206.296    45206.296    491.36896    491.36896 
Loop time of 263.53 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.328 ns/day, 73.203 hours/ns, 3.795 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    | 261.64     | 261.64     | 261.64     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25354    | 0.25354    | 0.25354    |   0.0 |  0.10
Output  | 0.00022065 | 0.00022065 | 0.00022065 |   0.0 |  0.00
Modify  | 1.4639     | 1.4639     | 1.4639     |   0.0 |  0.56
Other   |            | 0.1745     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      703892.0 ave      703892 max      703892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703892
Ave neighs/atom = 87.986500
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 = 333.04328861802, Press = -2.55763827728858
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -59092.17    -59092.17   -59432.682   -59432.682    329.33079    329.33079    45206.296    45206.296    491.36896    491.36896 
   24000   -59084.874   -59084.874   -59429.875   -59429.875      333.673      333.673    45207.463    45207.463    480.01379    480.01379 
Loop time of 263.827 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.327 ns/day, 73.285 hours/ns, 3.790 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    | 261.95     | 261.95     | 261.95     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25299    | 0.25299    | 0.25299    |   0.0 |  0.10
Output  | 0.00022458 | 0.00022458 | 0.00022458 |   0.0 |  0.00
Modify  | 1.4531     | 1.4531     | 1.4531     |   0.0 |  0.55
Other   |            | 0.1729     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      704410.0 ave      704410 max      704410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704410
Ave neighs/atom = 88.051250
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 = 333.009307663, Press = 2.15175038114416
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -59084.874   -59084.874   -59429.875   -59429.875      333.673      333.673    45207.463    45207.463    480.01379    480.01379 
   25000   -59078.933   -59078.933   -59427.341   -59427.341    336.96696    336.96696    45232.696    45232.696   -1718.5692   -1718.5692 
Loop time of 267.143 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.323 ns/day, 74.206 hours/ns, 3.743 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    | 265.22     | 265.22     | 265.22     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25644    | 0.25644    | 0.25644    |   0.0 |  0.10
Output  | 0.00022687 | 0.00022687 | 0.00022687 |   0.0 |  0.00
Modify  | 1.4927     | 1.4927     | 1.4927     |   0.0 |  0.56
Other   |            | 0.1758     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      704510.0 ave      704510 max      704510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704510
Ave neighs/atom = 88.063750
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 = 333.022976264333, Press = -3.11835586457361
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -59078.933   -59078.933   -59427.341   -59427.341    336.96696    336.96696    45232.696    45232.696   -1718.5692   -1718.5692 
   26000   -59087.289   -59087.289   -59430.074   -59430.074    331.52936    331.52936    45174.347    45174.347    3693.0522    3693.0522 
Loop time of 269.122 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.321 ns/day, 74.756 hours/ns, 3.716 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    | 267.17     | 267.17     | 267.17     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25883    | 0.25883    | 0.25883    |   0.0 |  0.10
Output  | 0.00023097 | 0.00023097 | 0.00023097 |   0.0 |  0.00
Modify  | 1.5159     | 1.5159     | 1.5159     |   0.0 |  0.56
Other   |            | 0.178      |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      703880.0 ave      703880 max      703880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703880
Ave neighs/atom = 87.985000
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 = 333.069728148942, Press = 2.1650466097987
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -59087.289   -59087.289   -59430.074   -59430.074    331.52936    331.52936    45174.347    45174.347    3693.0522    3693.0522 
   27000   -59080.095   -59080.095   -59426.433   -59426.433    334.96446    334.96446    45261.191    45261.191   -4436.4785   -4436.4785 
Loop time of 262.423 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.329 ns/day, 72.895 hours/ns, 3.811 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    | 260.54     | 260.54     | 260.54     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25418    | 0.25418    | 0.25418    |   0.0 |  0.10
Output  | 0.00027603 | 0.00027603 | 0.00027603 |   0.0 |  0.00
Modify  | 1.4546     | 1.4546     | 1.4546     |   0.0 |  0.55
Other   |            | 0.1732     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      705274.0 ave      705274 max      705274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705274
Ave neighs/atom = 88.159250
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 = 333.154715318631, Press = -0.466243465560207
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -59080.095   -59080.095   -59426.433   -59426.433    334.96446    334.96446    45261.191    45261.191   -4436.4785   -4436.4785 
   28000   -59084.898   -59084.898   -59432.959   -59432.959    336.63158    336.63158    45192.678    45192.678    1960.4467    1960.4467 
Loop time of 263.089 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.328 ns/day, 73.080 hours/ns, 3.801 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 261.2      | 261.2      | 261.2      |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25367    | 0.25367    | 0.25367    |   0.0 |  0.10
Output  | 0.00023073 | 0.00023073 | 0.00023073 |   0.0 |  0.00
Modify  | 1.4618     | 1.4618     | 1.4618     |   0.0 |  0.56
Other   |            | 0.1736     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      703140.0 ave      703140 max      703140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703140
Ave neighs/atom = 87.892500
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 = 333.155241282136, Press = -1.19901368675485
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -59084.898   -59084.898   -59432.959   -59432.959    336.63158    336.63158    45192.678    45192.678    1960.4467    1960.4467 
   29000   -59087.539   -59087.539   -59431.073   -59431.073    332.25359    332.25359    45218.286    45218.286   -536.61252   -536.61252 
Loop time of 266.289 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.324 ns/day, 73.969 hours/ns, 3.755 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    | 264.37     | 264.37     | 264.37     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25493    | 0.25493    | 0.25493    |   0.0 |  0.10
Output  | 0.0002295  | 0.0002295  | 0.0002295  |   0.0 |  0.00
Modify  | 1.4876     | 1.4876     | 1.4876     |   0.0 |  0.56
Other   |            | 0.1759     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      704644.0 ave      704644 max      704644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704644
Ave neighs/atom = 88.080500
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 = 333.155638464447, Press = 0.841467614195983
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -59087.539   -59087.539   -59431.073   -59431.073    332.25359    332.25359    45218.286    45218.286   -536.61252   -536.61252 
   30000    -59084.35    -59084.35   -59429.042   -59429.042    333.37352    333.37352    45211.403    45211.403    296.91843    296.91843 
Loop time of 262.585 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.329 ns/day, 72.940 hours/ns, 3.808 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 260.72     | 260.72     | 260.72     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25247    | 0.25247    | 0.25247    |   0.0 |  0.10
Output  | 0.0002239  | 0.0002239  | 0.0002239  |   0.0 |  0.00
Modify  | 1.4447     | 1.4447     | 1.4447     |   0.0 |  0.55
Other   |            | 0.1729     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      704128.0 ave      704128 max      704128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704128
Ave neighs/atom = 88.016000
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 = 333.120096356568, Press = -1.54938827380673
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -59084.35    -59084.35   -59429.042   -59429.042    333.37352    333.37352    45211.403    45211.403    296.91843    296.91843 
   31000   -59094.347   -59094.347   -59434.917   -59434.917    329.38723    329.38723    45203.943    45203.943     532.7014     532.7014 
Loop time of 259.443 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.333 ns/day, 72.067 hours/ns, 3.854 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    | 257.59     | 257.59     | 257.59     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24933    | 0.24933    | 0.24933    |   0.0 |  0.10
Output  | 0.00022255 | 0.00022255 | 0.00022255 |   0.0 |  0.00
Modify  | 1.4261     | 1.4261     | 1.4261     |   0.0 |  0.55
Other   |            | 0.1731     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      704082.0 ave      704082 max      704082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704082
Ave neighs/atom = 88.010250
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 = 333.077525853933, Press = 1.7222346243714
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -59094.347   -59094.347   -59434.917   -59434.917    329.38723    329.38723    45203.943    45203.943     532.7014     532.7014 
   32000   -59084.422   -59084.422   -59428.328   -59428.328    332.61327    332.61327    45235.417    45235.417   -2220.7453   -2220.7453 
Loop time of 257.423 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.336 ns/day, 71.506 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    | 255.59     | 255.59     | 255.59     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24897    | 0.24897    | 0.24897    |   0.0 |  0.10
Output  | 0.00022464 | 0.00022464 | 0.00022464 |   0.0 |  0.00
Modify  | 1.4159     | 1.4159     | 1.4159     |   0.0 |  0.55
Other   |            | 0.1711     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      704172.0 ave      704172 max      704172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704172
Ave neighs/atom = 88.021500
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 = 333.048264589425, Press = -2.90876347507799
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -59084.422   -59084.422   -59428.328   -59428.328    332.61327    332.61327    45235.417    45235.417   -2220.7453   -2220.7453 
   33000   -59078.869   -59078.869   -59422.771   -59422.771    332.60914    332.60914    45180.108    45180.108    3484.9734    3484.9734 
Loop time of 273.045 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.316 ns/day, 75.846 hours/ns, 3.662 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    | 271.04     | 271.04     | 271.04     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26625    | 0.26625    | 0.26625    |   0.0 |  0.10
Output  | 0.00022541 | 0.00022541 | 0.00022541 |   0.0 |  0.00
Modify  | 1.5598     | 1.5598     | 1.5598     |   0.0 |  0.57
Other   |            | 0.1821     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      703974.0 ave      703974 max      703974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703974
Ave neighs/atom = 87.996750
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 = 333.04251423095, Press = 1.27585235928545
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -59078.869   -59078.869   -59422.771   -59422.771    332.60914    332.60914    45180.108    45180.108    3484.9734    3484.9734 
   34000   -59087.815   -59087.815   -59432.916   -59432.916    333.76932    333.76932     45244.09     45244.09   -3110.4985   -3110.4985 
Loop time of 265.456 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.325 ns/day, 73.738 hours/ns, 3.767 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    | 263.54     | 263.54     | 263.54     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2583     | 0.2583     | 0.2583     |   0.0 |  0.10
Output  | 0.00022549 | 0.00022549 | 0.00022549 |   0.0 |  0.00
Modify  | 1.4823     | 1.4823     | 1.4823     |   0.0 |  0.56
Other   |            | 0.1743     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      705248.0 ave      705248 max      705248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 705248
Ave neighs/atom = 88.156000
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
45212.2110113894

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0