# 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 3.5577528923749933*${_u_distance}
variable latticeconst_converted equal 3.5577528923749933*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55775289237499
Lattice spacing in x,y,z = 3.5577529 3.5577529 3.5577529
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 (35.577529 35.577529 35.577529)
  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 (35.577529 35.577529 35.577529)
  create_atoms CPU = 0.003 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_AlbeNordlundAverback_2002_PtC__MO_500121566391_004
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 45032.6330876461    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45032.6330876461/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45032.6330876461/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45032.6330876461/(1*1*${_u_distance})
variable      V0_metal equal 45032.6330876461/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45032.6330876461*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45032.6330876461 Angstroms^3

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

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_500121566391_004#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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58303.305   -58303.305   -58585.729   -58585.729       273.15       273.15    45032.633    45032.633     6698.673     6698.673 
    1000   -57995.955   -57995.955   -58274.589   -58274.589    269.48364    269.48364    45217.862    45217.862   -2570.8057   -2570.8057 
Loop time of 126.446 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.683 ns/day, 35.124 hours/ns, 7.909 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    | 125.59     | 125.59     | 125.59     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087491   | 0.087491   | 0.087491   |   0.0 |  0.07
Output  | 0.0002871  | 0.0002871  | 0.0002871  |   0.0 |  0.00
Modify  | 0.67793    | 0.67793    | 0.67793    |   0.0 |  0.54
Other   |            | 0.09409    |            |       |  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:      976000.0 ave      976000 max      976000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976000
Ave neighs/atom = 122.00000
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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -57995.955   -57995.955   -58274.589   -58274.589    269.48364    269.48364    45217.862    45217.862   -2570.8057   -2570.8057 
    2000   -58024.898   -58024.898   -58295.452   -58295.452    261.67004    261.67004    45186.419    45186.419    191.61333    191.61333 
Loop time of 123.784 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.698 ns/day, 34.384 hours/ns, 8.079 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.93     | 122.93     | 122.93     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088341   | 0.088341   | 0.088341   |   0.0 |  0.07
Output  | 0.0001806  | 0.0001806  | 0.0001806  |   0.0 |  0.00
Modify  | 0.67516    | 0.67516    | 0.67516    |   0.0 |  0.55
Other   |            | 0.09164    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8869.00 ave        8869 max        8869 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:      922556.0 ave      922556 max      922556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 922556
Ave neighs/atom = 115.31950
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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58024.898   -58024.898   -58295.452   -58295.452    261.67004    261.67004    45186.419    45186.419    191.61333    191.61333 
    3000   -58013.132   -58013.132   -58299.939   -58299.939    277.38839    277.38839    45174.036    45174.036    551.26198    551.26198 
Loop time of 123.457 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.700 ns/day, 34.294 hours/ns, 8.100 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.55     | 122.55     | 122.55     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10327    | 0.10327    | 0.10327    |   0.0 |  0.08
Output  | 0.00016181 | 0.00016181 | 0.00016181 |   0.0 |  0.00
Modify  | 0.69592    | 0.69592    | 0.69592    |   0.0 |  0.56
Other   |            | 0.1114     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8844.00 ave        8844 max        8844 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:      925254.0 ave      925254 max      925254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 925254
Ave neighs/atom = 115.65675
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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58013.132   -58013.132   -58299.939   -58299.939    277.38839    277.38839    45174.036    45174.036    551.26198    551.26198 
    4000   -58015.323   -58015.323   -58301.126   -58301.126    276.41734    276.41734    45206.554    45206.554   -1984.8898   -1984.8898 
Loop time of 124.07 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.696 ns/day, 34.464 hours/ns, 8.060 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    | 123.22     | 123.22     | 123.22     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088132   | 0.088132   | 0.088132   |   0.0 |  0.07
Output  | 0.00016648 | 0.00016648 | 0.00016648 |   0.0 |  0.00
Modify  | 0.67485    | 0.67485    | 0.67485    |   0.0 |  0.54
Other   |            | 0.09113    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8857.00 ave        8857 max        8857 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:      925286.0 ave      925286 max      925286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 925286
Ave neighs/atom = 115.66075
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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58015.323   -58015.323   -58301.126   -58301.126    276.41734    276.41734    45206.554    45206.554   -1984.8898   -1984.8898 
    5000   -58019.901   -58019.901   -58302.694   -58302.694    273.50673    273.50673    45166.283    45166.283    1911.5634    1911.5634 
Loop time of 124.077 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.696 ns/day, 34.466 hours/ns, 8.059 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    | 123.22     | 123.22     | 123.22     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088452   | 0.088452   | 0.088452   |   0.0 |  0.07
Output  | 0.00014104 | 0.00014104 | 0.00014104 |   0.0 |  0.00
Modify  | 0.6778     | 0.6778     | 0.6778     |   0.0 |  0.55
Other   |            | 0.09237    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8852.00 ave        8852 max        8852 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:      925016.0 ave      925016 max      925016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 925016
Ave neighs/atom = 115.62700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.680003822883, Press = -966.248825494033
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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58019.901   -58019.901   -58302.694   -58302.694    273.50673    273.50673    45166.283    45166.283    1911.5634    1911.5634 
    6000   -58010.973   -58010.973   -58302.355   -58302.355    281.81426    281.81426    45185.843    45185.843    906.64779    906.64779 
Loop time of 124.14 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.696 ns/day, 34.483 hours/ns, 8.055 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    | 123.27     | 123.27     | 123.27     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087981   | 0.087981   | 0.087981   |   0.0 |  0.07
Output  | 0.00014965 | 0.00014965 | 0.00014965 |   0.0 |  0.00
Modify  | 0.68994    | 0.68994    | 0.68994    |   0.0 |  0.56
Other   |            | 0.09145    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8817.00 ave        8817 max        8817 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:      926174.0 ave      926174 max      926174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926174
Ave neighs/atom = 115.77175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.814498846894, Press = 62.7254265132322
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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58010.973   -58010.973   -58302.355   -58302.355    281.81426    281.81426    45185.843    45185.843    906.64779    906.64779 
    7000   -58021.213   -58021.213    -58296.29    -58296.29    266.04434    266.04434     45207.89     45207.89   -2385.2855   -2385.2855 
Loop time of 124.155 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.696 ns/day, 34.488 hours/ns, 8.054 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.29     | 123.29     | 123.29     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087306   | 0.087306   | 0.087306   |   0.0 |  0.07
Output  | 0.00013112 | 0.00013112 | 0.00013112 |   0.0 |  0.00
Modify  | 0.68914    | 0.68914    | 0.68914    |   0.0 |  0.56
Other   |            | 0.09059    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8827.00 ave        8827 max        8827 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:      926594.0 ave      926594 max      926594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926594
Ave neighs/atom = 115.82425
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.988877491509, Press = -46.58539873222
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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58021.213   -58021.213    -58296.29    -58296.29    266.04434    266.04434     45207.89     45207.89   -2385.2855   -2385.2855 
    8000    -58012.55    -58012.55   -58310.256   -58310.256    287.93043    287.93043    45172.399    45172.399    2316.0592    2316.0592 
Loop time of 123.952 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.697 ns/day, 34.431 hours/ns, 8.068 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    | 123.06     | 123.06     | 123.06     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091967   | 0.091967   | 0.091967   |   0.0 |  0.07
Output  | 0.00014109 | 0.00014109 | 0.00014109 |   0.0 |  0.00
Modify  | 0.70393    | 0.70393    | 0.70393    |   0.0 |  0.57
Other   |            | 0.09808    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8855.00 ave        8855 max        8855 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:      923502.0 ave      923502 max      923502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 923502
Ave neighs/atom = 115.43775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.123877288382, Press = -13.8833096148083
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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -58012.55    -58012.55   -58310.256   -58310.256    287.93043    287.93043    45172.399    45172.399    2316.0592    2316.0592 
    9000   -58017.672   -58017.672   -58293.841   -58293.841     267.1001     267.1001    45202.688    45202.688   -2019.2653   -2019.2653 
Loop time of 124.342 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.695 ns/day, 34.540 hours/ns, 8.042 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    | 123.47     | 123.47     | 123.47     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088528   | 0.088528   | 0.088528   |   0.0 |  0.07
Output  | 0.00012944 | 0.00012944 | 0.00012944 |   0.0 |  0.00
Modify  | 0.68855    | 0.68855    | 0.68855    |   0.0 |  0.55
Other   |            | 0.09158    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8814.00 ave        8814 max        8814 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:      928374.0 ave      928374 max      928374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 928374
Ave neighs/atom = 116.04675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.031328538204, Press = -7.85592913180427
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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58017.672   -58017.672   -58293.841   -58293.841     267.1001     267.1001    45202.688    45202.688   -2019.2653   -2019.2653 
   10000   -58018.725   -58018.725   -58300.153   -58300.153    272.18671    272.18671    45185.536    45185.536    616.25209    616.25209 
Loop time of 123.799 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.698 ns/day, 34.389 hours/ns, 8.078 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.93     | 122.93     | 122.93     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088242   | 0.088242   | 0.088242   |   0.0 |  0.07
Output  | 0.00014451 | 0.00014451 | 0.00014451 |   0.0 |  0.00
Modify  | 0.6906     | 0.6906     | 0.6906     |   0.0 |  0.56
Other   |            | 0.09106    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8822.00 ave        8822 max        8822 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:      923276.0 ave      923276 max      923276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 923276
Ave neighs/atom = 115.40950
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.124222749104, Press = -21.6940219099933
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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58018.725   -58018.725   -58300.153   -58300.153    272.18671    272.18671    45185.536    45185.536    616.25209    616.25209 
   11000   -58012.037   -58012.037   -58294.207   -58294.207    272.90445    272.90445    45158.897    45158.897    2840.7848    2840.7848 
Loop time of 124.223 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.696 ns/day, 34.506 hours/ns, 8.050 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    | 123.34     | 123.34     | 123.34     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089282   | 0.089282   | 0.089282   |   0.0 |  0.07
Output  | 0.00012942 | 0.00012942 | 0.00012942 |   0.0 |  0.00
Modify  | 0.69809    | 0.69809    | 0.69809    |   0.0 |  0.56
Other   |            | 0.09577    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8774.00 ave        8774 max        8774 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:      926504.0 ave      926504 max      926504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926504
Ave neighs/atom = 115.81300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.026681770862, Press = 4.55627732193511
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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58012.037   -58012.037   -58294.207   -58294.207    272.90445    272.90445    45158.897    45158.897    2840.7848    2840.7848 
   12000   -58018.671   -58018.671   -58300.332   -58300.332    272.41146    272.41146    45245.032    45245.032     -5892.22     -5892.22 
Loop time of 124.04 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.697 ns/day, 34.456 hours/ns, 8.062 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    | 123.17     | 123.17     | 123.17     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088661   | 0.088661   | 0.088661   |   0.0 |  0.07
Output  | 0.00014019 | 0.00014019 | 0.00014019 |   0.0 |  0.00
Modify  | 0.68859    | 0.68859    | 0.68859    |   0.0 |  0.56
Other   |            | 0.09082    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8873.00 ave        8873 max        8873 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:      925906.0 ave      925906 max      925906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 925906
Ave neighs/atom = 115.73825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.982067097091, Press = -9.92784052225026
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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58018.671   -58018.671   -58300.332   -58300.332    272.41146    272.41146    45245.032    45245.032     -5892.22     -5892.22 
   13000   -58012.946   -58012.946   -58299.304   -58299.304    276.95493    276.95493    45174.268    45174.268    1384.9688    1384.9688 
Loop time of 120.845 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.715 ns/day, 33.568 hours/ns, 8.275 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    | 120        | 120        | 120        |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086123   | 0.086123   | 0.086123   |   0.0 |  0.07
Output  | 0.0001235  | 0.0001235  | 0.0001235  |   0.0 |  0.00
Modify  | 0.67423    | 0.67423    | 0.67423    |   0.0 |  0.56
Other   |            | 0.0885     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8823.00 ave        8823 max        8823 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:      923034.0 ave      923034 max      923034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 923034
Ave neighs/atom = 115.37925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.901099839127, Press = -9.14765422325527
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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58012.946   -58012.946   -58299.304   -58299.304    276.95493    276.95493    45174.268    45174.268    1384.9688    1384.9688 
   14000   -58026.327   -58026.327   -58310.961   -58310.961    275.28775    275.28775    45182.767    45182.767     255.4779     255.4779 
Loop time of 114.443 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.755 ns/day, 31.790 hours/ns, 8.738 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    | 113.64     | 113.64     | 113.64     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08328    | 0.08328    | 0.08328    |   0.0 |  0.07
Output  | 0.00012295 | 0.00012295 | 0.00012295 |   0.0 |  0.00
Modify  | 0.63967    | 0.63967    | 0.63967    |   0.0 |  0.56
Other   |            | 0.08458    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8823.00 ave        8823 max        8823 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:      926428.0 ave      926428 max      926428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926428
Ave neighs/atom = 115.80350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.827807535886, Press = -2.36346126308669
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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58026.327   -58026.327   -58310.961   -58310.961    275.28775    275.28775    45182.767    45182.767     255.4779     255.4779 
   15000   -58014.748   -58014.748   -58296.022   -58296.022    272.03759    272.03759    45198.996    45198.996   -1361.1515   -1361.1515 
Loop time of 119.147 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.725 ns/day, 33.096 hours/ns, 8.393 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    | 118.3      | 118.3      | 118.3      |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086177   | 0.086177   | 0.086177   |   0.0 |  0.07
Output  | 0.00014165 | 0.00014165 | 0.00014165 |   0.0 |  0.00
Modify  | 0.67029    | 0.67029    | 0.67029    |   0.0 |  0.56
Other   |            | 0.09508    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8810.00 ave        8810 max        8810 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:      927476.0 ave      927476 max      927476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927476
Ave neighs/atom = 115.93450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.815900507658, Press = -8.42162702114281
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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58014.748   -58014.748   -58296.022   -58296.022    272.03759    272.03759    45198.996    45198.996   -1361.1515   -1361.1515 
   16000   -58015.909   -58015.909   -58301.379   -58301.379    276.09641    276.09641    45156.845    45156.845    3245.0329    3245.0329 
Loop time of 114.401 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.755 ns/day, 31.778 hours/ns, 8.741 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    | 113.56     | 113.56     | 113.56     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089804   | 0.089804   | 0.089804   |   0.0 |  0.08
Output  | 0.0001371  | 0.0001371  | 0.0001371  |   0.0 |  0.00
Modify  | 0.65592    | 0.65592    | 0.65592    |   0.0 |  0.57
Other   |            | 0.09383    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8821.00 ave        8821 max        8821 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:      924466.0 ave      924466 max      924466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 924466
Ave neighs/atom = 115.55825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.818609108511, Press = -3.6916590316108
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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58015.909   -58015.909   -58301.379   -58301.379    276.09641    276.09641    45156.845    45156.845    3245.0329    3245.0329 
   17000   -58016.796   -58016.796   -58296.833   -58296.833    270.84134    270.84134    45223.663    45223.663    -4040.203    -4040.203 
Loop time of 111.667 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.774 ns/day, 31.018 hours/ns, 8.955 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    | 110.85     | 110.85     | 110.85     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087368   | 0.087368   | 0.087368   |   0.0 |  0.08
Output  | 0.00015187 | 0.00015187 | 0.00015187 |   0.0 |  0.00
Modify  | 0.63767    | 0.63767    | 0.63767    |   0.0 |  0.57
Other   |            | 0.09031    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8813.00 ave        8813 max        8813 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:      926698.0 ave      926698 max      926698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926698
Ave neighs/atom = 115.83725
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.851693731607, Press = 0.278761983929108
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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58016.796   -58016.796   -58296.833   -58296.833    270.84134    270.84134    45223.663    45223.663    -4040.203    -4040.203 
   18000   -58015.766   -58015.766   -58305.404   -58305.404    280.12719    280.12719    45183.174    45183.174    643.61125    643.61125 
Loop time of 114.199 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.757 ns/day, 31.722 hours/ns, 8.757 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    | 113.36     | 113.36     | 113.36     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090098   | 0.090098   | 0.090098   |   0.0 |  0.08
Output  | 0.00013008 | 0.00013008 | 0.00013008 |   0.0 |  0.00
Modify  | 0.6545     | 0.6545     | 0.6545     |   0.0 |  0.57
Other   |            | 0.09463    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8862.00 ave        8862 max        8862 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:      923010.0 ave      923010 max      923010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 923010
Ave neighs/atom = 115.37625
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.849710936387, Press = -8.57306063132975
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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58015.766   -58015.766   -58305.404   -58305.404    280.12719    280.12719    45183.174    45183.174    643.61125    643.61125 
   19000   -58020.401   -58020.401   -58301.996   -58301.996    272.34852    272.34852    45175.685    45175.685    833.73514    833.73514 
Loop time of 114.131 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.757 ns/day, 31.703 hours/ns, 8.762 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    | 113.29     | 113.29     | 113.29     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090088   | 0.090088   | 0.090088   |   0.0 |  0.08
Output  | 0.00013898 | 0.00013898 | 0.00013898 |   0.0 |  0.00
Modify  | 0.65473    | 0.65473    | 0.65473    |   0.0 |  0.57
Other   |            | 0.09368    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8834.00 ave        8834 max        8834 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:      927068.0 ave      927068 max      927068 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927068
Ave neighs/atom = 115.88350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.856244544938, Press = -0.336987120964687
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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58020.401   -58020.401   -58301.996   -58301.996    272.34852    272.34852    45175.685    45175.685    833.73514    833.73514 
   20000   -58013.864   -58013.864   -58301.422   -58301.422    278.11611    278.11611    45209.988    45209.988    -2086.865    -2086.865 
Loop time of 109.852 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.787 ns/day, 30.514 hours/ns, 9.103 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    | 109.05     | 109.05     | 109.05     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08604    | 0.08604    | 0.08604    |   0.0 |  0.08
Output  | 0.00022767 | 0.00022767 | 0.00022767 |   0.0 |  0.00
Modify  | 0.62918    | 0.62918    | 0.62918    |   0.0 |  0.57
Other   |            | 0.08841    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8774.00 ave        8774 max        8774 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:      926234.0 ave      926234 max      926234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926234
Ave neighs/atom = 115.77925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.926109802268, Press = -4.6262022863025
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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58013.864   -58013.864   -58301.422   -58301.422    278.11611    278.11611    45209.988    45209.988    -2086.865    -2086.865 
   21000   -58018.312   -58018.312   -58299.513   -58299.513    271.96706    271.96706        45163        45163    2579.8918    2579.8918 
Loop time of 115.531 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.748 ns/day, 32.092 hours/ns, 8.656 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    | 114.68     | 114.68     | 114.68     |   0.0 | 99.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092087   | 0.092087   | 0.092087   |   0.0 |  0.08
Output  | 0.00012717 | 0.00012717 | 0.00012717 |   0.0 |  0.00
Modify  | 0.66515    | 0.66515    | 0.66515    |   0.0 |  0.58
Other   |            | 0.09835    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8802.00 ave        8802 max        8802 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:      925172.0 ave      925172 max      925172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 925172
Ave neighs/atom = 115.64650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.92959742768, Press = -4.40792666757171
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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58018.312   -58018.312   -58299.513   -58299.513    271.96706    271.96706        45163        45163    2579.8918    2579.8918 
   22000   -58019.373   -58019.373   -58302.914   -58302.914    274.23125    274.23125    45203.609    45203.609   -1764.5217   -1764.5217 
Loop time of 107.81 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.801 ns/day, 29.947 hours/ns, 9.276 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    | 107.03     | 107.03     | 107.03     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085515   | 0.085515   | 0.085515   |   0.0 |  0.08
Output  | 0.00013225 | 0.00013225 | 0.00013225 |   0.0 |  0.00
Modify  | 0.61357    | 0.61357    | 0.61357    |   0.0 |  0.57
Other   |            | 0.08446    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8855.00 ave        8855 max        8855 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:      926622.0 ave      926622 max      926622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926622
Ave neighs/atom = 115.82775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.956333205754, Press = 1.37821687673927
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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58019.373   -58019.373   -58302.914   -58302.914    274.23125    274.23125    45203.609    45203.609   -1764.5217   -1764.5217 
   23000   -58014.276   -58014.276   -58297.831   -58297.831    274.24362    274.24362    45201.799    45201.799   -1576.1564   -1576.1564 
Loop time of 110.254 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.784 ns/day, 30.626 hours/ns, 9.070 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    | 109.45     | 109.45     | 109.45     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086984   | 0.086984   | 0.086984   |   0.0 |  0.08
Output  | 0.0001431  | 0.0001431  | 0.0001431  |   0.0 |  0.00
Modify  | 0.62967    | 0.62967    | 0.62967    |   0.0 |  0.57
Other   |            | 0.08699    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8781.00 ave        8781 max        8781 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:      925292.0 ave      925292 max      925292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 925292
Ave neighs/atom = 115.66150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.98758995648, Press = -8.1537556971227
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 = 5.3
  ghost atom cutoff = 5.3
  binsize = 2.65, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.300000000000001
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58014.276   -58014.276   -58297.831   -58297.831    274.24362    274.24362    45201.799    45201.799   -1576.1564   -1576.1564 
   24000   -58013.063   -58013.063   -58297.583   -58297.583    275.17762    275.17762    45164.203    45164.203    2531.2307    2531.2307 
Loop time of 111.925 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.772 ns/day, 31.090 hours/ns, 8.935 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    | 111.11     | 111.11     | 111.11     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087939   | 0.087939   | 0.087939   |   0.0 |  0.08
Output  | 0.00013605 | 0.00013605 | 0.00013605 |   0.0 |  0.00
Modify  | 0.63908    | 0.63908    | 0.63908    |   0.0 |  0.57
Other   |            | 0.09084    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8862.00 ave        8862 max        8862 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:      924832.0 ave      924832 max      924832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 924832
Ave neighs/atom = 115.60400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
45187.8286090207

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0