# 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 3.565719366073609*${_u_distance}
variable latticeconst_converted equal 3.565719366073609*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.56571936607361
Lattice spacing in x,y,z = 3.5657194 3.5657194 3.5657194
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 (35.657194 35.657194 35.657194)
  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 (35.657194 35.657194 35.657194)
  create_atoms CPU = 0.005 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_ErhartAlbe_2005_SiC__MO_903987585848_005
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 45335.8204157622    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45335.8204157622/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45335.8204157622/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45335.8204157622/(1*1*${_u_distance})
variable      V0_metal equal 45335.8204157622/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45335.8204157622*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45335.8204157622 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_903987585848_005#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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      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   -58703.136   -58703.136   -58985.559   -58985.559       273.15       273.15     45335.82     45335.82    6653.8746    6653.8746 
    1000   -58394.526   -58394.526   -58687.852   -58687.852    283.69424    283.69424    45521.641    45521.641    2781.7035    2781.7035 
Loop time of 264.106 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.327 ns/day, 73.363 hours/ns, 3.786 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    | 262.25     | 262.25     | 262.25     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25445    | 0.25445    | 0.25445    |   0.0 |  0.10
Output  | 0.00034311 | 0.00034311 | 0.00034311 |   0.0 |  0.00
Modify  | 1.4289     | 1.4289     | 1.4289     |   0.0 |  0.54
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:      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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      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 
    1000   -58394.526   -58394.526   -58687.852   -58687.852    283.69424    283.69424    45521.641    45521.641    2781.7035    2781.7035 
    2000   -58423.342   -58423.342   -58692.154   -58692.154    259.98539    259.98539    45534.804    45534.804    641.14566    641.14566 
Loop time of 279.936 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.309 ns/day, 77.760 hours/ns, 3.572 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 277.91     | 277.91     | 277.91     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26697    | 0.26697    | 0.26697    |   0.0 |  0.10
Output  | 0.00025913 | 0.00025913 | 0.00025913 |   0.0 |  0.00
Modify  | 1.5753     | 1.5753     | 1.5753     |   0.0 |  0.56
Other   |            | 0.1854     |            |       |  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:      688446.0 ave      688446 max      688446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688446
Ave neighs/atom = 86.055750
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      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 
    2000   -58423.342   -58423.342   -58692.154   -58692.154    259.98539    259.98539    45534.804    45534.804    641.14566    641.14566 
    3000   -58411.557   -58411.557   -58695.122   -58695.122    274.25332    274.25332    45552.062    45552.062   -758.23071   -758.23071 
Loop time of 242.088 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.247 hours/ns, 4.131 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.41     | 240.41     | 240.41     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23739    | 0.23739    | 0.23739    |   0.0 |  0.10
Output  | 0.00026118 | 0.00026118 | 0.00026118 |   0.0 |  0.00
Modify  | 1.277      | 1.277      | 1.277      |   0.0 |  0.53
Other   |            | 0.1612     |            |       |  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:      688290.0 ave      688290 max      688290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688290
Ave neighs/atom = 86.036250
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      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 
    3000   -58411.557   -58411.557   -58695.122   -58695.122    274.25332    274.25332    45552.062    45552.062   -758.23071   -758.23071 
    4000   -58413.892   -58413.892   -58701.668   -58701.668    278.32684    278.32684    45558.174    45558.174   -1782.6566   -1782.6566 
Loop time of 271.545 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.318 ns/day, 75.429 hours/ns, 3.683 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 269.6      | 269.6      | 269.6      |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26289    | 0.26289    | 0.26289    |   0.0 |  0.10
Output  | 0.00031105 | 0.00031105 | 0.00031105 |   0.0 |  0.00
Modify  | 1.5053     | 1.5053     | 1.5053     |   0.0 |  0.55
Other   |            | 0.1802     |            |       |  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:      688320.0 ave      688320 max      688320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688320
Ave neighs/atom = 86.040000
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      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 
    4000   -58413.892   -58413.892   -58701.668   -58701.668    278.32684    278.32684    45558.174    45558.174   -1782.6566   -1782.6566 
    5000   -58418.538   -58418.538   -58695.118   -58695.118    267.49752    267.49752    45563.417    45563.417   -2001.2836   -2001.2836 
Loop time of 286.544 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.302 ns/day, 79.596 hours/ns, 3.490 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    | 284.45     | 284.45     | 284.45     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27364    | 0.27364    | 0.27364    |   0.0 |  0.10
Output  | 0.00030027 | 0.00030027 | 0.00030027 |   0.0 |  0.00
Modify  | 1.6343     | 1.6343     | 1.6343     |   0.0 |  0.57
Other   |            | 0.1879     |            |       |  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:      688344.0 ave      688344 max      688344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688344
Ave neighs/atom = 86.043000
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 = 272.21492689487, Press = 121.808019389041
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      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 
    5000   -58418.538   -58418.538   -58695.118   -58695.118    267.49752    267.49752    45563.417    45563.417   -2001.2836   -2001.2836 
    6000   -58409.517   -58409.517   -58693.128   -58693.128    274.29835    274.29835    45568.364    45568.364   -2288.1469   -2288.1469 
Loop time of 266.736 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.324 ns/day, 74.093 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    | 264.8      | 264.8      | 264.8      |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25923    | 0.25923    | 0.25923    |   0.0 |  0.10
Output  | 0.00022223 | 0.00022223 | 0.00022223 |   0.0 |  0.00
Modify  | 1.4973     | 1.4973     | 1.4973     |   0.0 |  0.56
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:      688350.0 ave      688350 max      688350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688350
Ave neighs/atom = 86.043750
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 = 272.81634297523, Press = -44.3163115780678
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      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 
    6000   -58409.517   -58409.517   -58693.128   -58693.128    274.29835    274.29835    45568.364    45568.364   -2288.1469   -2288.1469 
    7000   -58419.782   -58419.782   -58700.903   -58700.903    271.89049    271.89049    45534.355    45534.355    598.83951    598.83951 
Loop time of 271.864 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.318 ns/day, 75.518 hours/ns, 3.678 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    | 269.9      | 269.9      | 269.9      |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25966    | 0.25966    | 0.25966    |   0.0 |  0.10
Output  | 0.00030217 | 0.00030217 | 0.00030217 |   0.0 |  0.00
Modify  | 1.5267     | 1.5267     | 1.5267     |   0.0 |  0.56
Other   |            | 0.1804     |            |       |  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:      688298.0 ave      688298 max      688298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688298
Ave neighs/atom = 86.037250
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 = 272.983549784375, Press = -19.7230757906113
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      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 
    7000   -58419.782   -58419.782   -58700.903   -58700.903    271.89049    271.89049    45534.355    45534.355    598.83951    598.83951 
    8000   -58411.174   -58411.174   -58704.809   -58704.809    283.99283    283.99283    45528.039    45528.039    1355.8768    1355.8768 
Loop time of 264.567 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.327 ns/day, 73.491 hours/ns, 3.780 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    | 262.66     | 262.66     | 262.66     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2577     | 0.2577     | 0.2577     |   0.0 |  0.10
Output  | 0.00022285 | 0.00022285 | 0.00022285 |   0.0 |  0.00
Modify  | 1.4738     | 1.4738     | 1.4738     |   0.0 |  0.56
Other   |            | 0.177      |            |       |  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:      688338.0 ave      688338 max      688338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688338
Ave neighs/atom = 86.042250
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 = 273.115012302928, Press = 3.7056817824875
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      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 
    8000   -58411.174   -58411.174   -58704.809   -58704.809    283.99283    283.99283    45528.039    45528.039    1355.8768    1355.8768 
    9000   -58415.988   -58415.988   -58692.765   -58692.765    267.68862    267.68862    45525.829    45525.829    1649.3002    1649.3002 
Loop time of 241.787 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.163 hours/ns, 4.136 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.08     | 240.08     | 240.08     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23847    | 0.23847    | 0.23847    |   0.0 |  0.10
Output  | 0.00022275 | 0.00022275 | 0.00022275 |   0.0 |  0.00
Modify  | 1.3053     | 1.3053     | 1.3053     |   0.0 |  0.54
Other   |            | 0.1617     |            |       |  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:      688288.0 ave      688288 max      688288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688288
Ave neighs/atom = 86.036000
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 = 273.023460858199, Press = 9.36860061186332
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      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 
    9000   -58415.988   -58415.988   -58692.765   -58692.765    267.68862    267.68862    45525.829    45525.829    1649.3002    1649.3002 
   10000    -58417.72    -58417.72   -58705.846   -58705.846    278.66457    278.66457    45525.267    45525.267    1545.7978    1545.7978 
Loop time of 241.756 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.154 hours/ns, 4.136 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.05     | 240.05     | 240.05     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2389     | 0.2389     | 0.2389     |   0.0 |  0.10
Output  | 0.00022284 | 0.00022284 | 0.00022284 |   0.0 |  0.00
Modify  | 1.3044     | 1.3044     | 1.3044     |   0.0 |  0.54
Other   |            | 0.1625     |            |       |  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:      688422.0 ave      688422 max      688422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688422
Ave neighs/atom = 86.052750
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 = 273.122518523153, Press = 11.8346943061782
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      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 
   10000    -58417.72    -58417.72   -58705.846   -58705.846    278.66457    278.66457    45525.267    45525.267    1545.7978    1545.7978 
   11000   -58410.988   -58410.988   -58696.342   -58696.342    275.98402    275.98402    45535.031    45535.031    949.32906    949.32906 
Loop time of 241.856 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.182 hours/ns, 4.135 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.14     | 240.14     | 240.14     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2395     | 0.2395     | 0.2395     |   0.0 |  0.10
Output  | 0.00027564 | 0.00027564 | 0.00027564 |   0.0 |  0.00
Modify  | 1.3101     | 1.3101     | 1.3101     |   0.0 |  0.54
Other   |            | 0.1631     |            |       |  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:      688282.0 ave      688282 max      688282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688282
Ave neighs/atom = 86.035250
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 = 273.012086556103, Press = 16.4713312948128
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      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 
   11000   -58410.988   -58410.988   -58696.342   -58696.342    275.98402    275.98402    45535.031    45535.031    949.32906    949.32906 
   12000   -58419.217   -58419.217   -58697.267   -58697.267    268.92041    268.92041    45555.718    45555.718   -1496.2665   -1496.2665 
Loop time of 241.949 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.208 hours/ns, 4.133 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.23     | 240.23     | 240.23     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24041    | 0.24041    | 0.24041    |   0.0 |  0.10
Output  | 0.0002238  | 0.0002238  | 0.0002238  |   0.0 |  0.00
Modify  | 1.3108     | 1.3108     | 1.3108     |   0.0 |  0.54
Other   |            | 0.1641     |            |       |  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:      688374.0 ave      688374 max      688374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688374
Ave neighs/atom = 86.046750
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 = 272.981722587061, Press = 17.2885834318129
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      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 
   12000   -58419.217   -58419.217   -58697.267   -58697.267    268.92041    268.92041    45555.718    45555.718   -1496.2665   -1496.2665 
   13000   -58412.704   -58412.704   -58689.542   -58689.542    267.74798    267.74798     45577.05     45577.05   -3295.5503   -3295.5503 
Loop time of 243.433 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.355 ns/day, 67.620 hours/ns, 4.108 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 241.71     | 241.71     | 241.71     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24       | 0.24       | 0.24       |   0.0 |  0.10
Output  | 0.00022283 | 0.00022283 | 0.00022283 |   0.0 |  0.00
Modify  | 1.3198     | 1.3198     | 1.3198     |   0.0 |  0.54
Other   |            | 0.1632     |            |       |  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:      688348.0 ave      688348 max      688348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688348
Ave neighs/atom = 86.043500
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 = 272.880295187262, Press = 9.20969055031017
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      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 
   13000   -58412.704   -58412.704   -58689.542   -58689.542    267.74798    267.74798     45577.05     45577.05   -3295.5503   -3295.5503 
   14000    -58422.94    -58422.94   -58699.943   -58699.943    267.90739    267.90739    45552.347    45552.347   -1249.4209   -1249.4209 
Loop time of 241.892 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.192 hours/ns, 4.134 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.19     | 240.19     | 240.19     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23915    | 0.23915    | 0.23915    |   0.0 |  0.10
Output  | 0.00022458 | 0.00022458 | 0.00022458 |   0.0 |  0.00
Modify  | 1.302      | 1.302      | 1.302      |   0.0 |  0.54
Other   |            | 0.162      |            |       |  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:      688366.0 ave      688366 max      688366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688366
Ave neighs/atom = 86.045750
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 = 272.854195555667, Press = 3.54715819705347
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      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 
   14000    -58422.94    -58422.94   -58699.943   -58699.943    267.90739    267.90739    45552.347    45552.347   -1249.4209   -1249.4209 
   15000   -58413.855   -58413.855   -58696.911   -58696.911    273.76131    273.76131    45551.464    45551.464   -939.97579   -939.97579 
Loop time of 241.886 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.190 hours/ns, 4.134 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.18     | 240.18     | 240.18     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23964    | 0.23964    | 0.23964    |   0.0 |  0.10
Output  | 0.00027454 | 0.00027454 | 0.00027454 |   0.0 |  0.00
Modify  | 1.3059     | 1.3059     | 1.3059     |   0.0 |  0.54
Other   |            | 0.1634     |            |       |  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:      688354.0 ave      688354 max      688354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688354
Ave neighs/atom = 86.044250
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 = 272.798426765584, Press = 1.78834212982084
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      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 
   15000   -58413.855   -58413.855   -58696.911   -58696.911    273.76131    273.76131    45551.464    45551.464   -939.97579   -939.97579 
   16000   -58415.228   -58415.228   -58695.215   -58695.215    270.79357    270.79357    45543.678    45543.678   -139.20488   -139.20488 
Loop time of 242.197 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.277 hours/ns, 4.129 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.48     | 240.48     | 240.48     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24097    | 0.24097    | 0.24097    |   0.0 |  0.10
Output  | 0.00022272 | 0.00022272 | 0.00022272 |   0.0 |  0.00
Modify  | 1.3141     | 1.3141     | 1.3141     |   0.0 |  0.54
Other   |            | 0.1628     |            |       |  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:      688342.0 ave      688342 max      688342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688342
Ave neighs/atom = 86.042750
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 = 272.779763315985, Press = 0.289886668234792
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      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 
   16000   -58415.228   -58415.228   -58695.215   -58695.215    270.79357    270.79357    45543.678    45543.678   -139.20488   -139.20488 
   17000   -58412.781   -58412.781   -58698.427   -58698.427    276.26612    276.26612    45523.776    45523.776    1866.6656    1866.6656 
Loop time of 242.512 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.356 ns/day, 67.364 hours/ns, 4.124 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    | 240.79     | 240.79     | 240.79     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24167    | 0.24167    | 0.24167    |   0.0 |  0.10
Output  | 0.00021972 | 0.00021972 | 0.00021972 |   0.0 |  0.00
Modify  | 1.3172     | 1.3172     | 1.3172     |   0.0 |  0.54
Other   |            | 0.1621     |            |       |  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:      688328.0 ave      688328 max      688328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688328
Ave neighs/atom = 86.041000
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 = 272.881267407425, Press = -1.76281833216804
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      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 
   17000   -58412.781   -58412.781   -58698.427   -58698.427    276.26612    276.26612    45523.776    45523.776    1866.6656    1866.6656 
   18000   -58408.175   -58408.175   -58695.654   -58695.654    278.03987    278.03987    45503.822    45503.822     4124.645     4124.645 
Loop time of 241.83 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.175 hours/ns, 4.135 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    | 240.12     | 240.12     | 240.12     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24005    | 0.24005    | 0.24005    |   0.0 |  0.10
Output  | 0.00022282 | 0.00022282 | 0.00022282 |   0.0 |  0.00
Modify  | 1.3105     | 1.3105     | 1.3105     |   0.0 |  0.54
Other   |            | 0.1622     |            |       |  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:      688344.0 ave      688344 max      688344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688344
Ave neighs/atom = 86.043000
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 = 272.939299662564, Press = 1.67014858755665
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      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 
   18000   -58408.175   -58408.175   -58695.654   -58695.654    278.03987    278.03987    45503.822    45503.822     4124.645     4124.645 
   19000    -58416.86    -58416.86    -58705.08    -58705.08    278.75528    278.75528    45510.657    45510.657    2983.1166    2983.1166 
Loop time of 241.125 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.358 ns/day, 66.979 hours/ns, 4.147 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    | 239.42     | 239.42     | 239.42     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23872    | 0.23872    | 0.23872    |   0.0 |  0.10
Output  | 0.00022187 | 0.00022187 | 0.00022187 |   0.0 |  0.00
Modify  | 1.304      | 1.304      | 1.304      |   0.0 |  0.54
Other   |            | 0.1622     |            |       |  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:      688432.0 ave      688432 max      688432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688432
Ave neighs/atom = 86.054000
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 = 273.026434749512, Press = 4.97076518405936
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      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 
   19000    -58416.86    -58416.86    -58705.08    -58705.08    278.75528    278.75528    45510.657    45510.657    2983.1166    2983.1166 
   20000   -58410.833   -58410.833    -58693.56    -58693.56    273.44373    273.44373    45530.621    45530.621     1333.726     1333.726 
Loop time of 248.932 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.347 ns/day, 69.148 hours/ns, 4.017 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    | 247.16     | 247.16     | 247.16     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24544    | 0.24544    | 0.24544    |   0.0 |  0.10
Output  | 0.0002229  | 0.0002229  | 0.0002229  |   0.0 |  0.00
Modify  | 1.3587     | 1.3587     | 1.3587     |   0.0 |  0.55
Other   |            | 0.1654     |            |       |  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:      688318.0 ave      688318 max      688318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688318
Ave neighs/atom = 86.039750
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 = 273.037659598723, Press = 6.04755000085675
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      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 
   20000   -58410.833   -58410.833    -58693.56    -58693.56    273.44373    273.44373    45530.621    45530.621     1333.726     1333.726 
   21000   -58417.753   -58417.753   -58695.684   -58695.684    268.80511    268.80511    45545.066    45545.066   -296.82645   -296.82645 
Loop time of 241.866 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.185 hours/ns, 4.135 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.14     | 240.14     | 240.14     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24405    | 0.24405    | 0.24405    |   0.0 |  0.10
Output  | 0.0002237  | 0.0002237  | 0.0002237  |   0.0 |  0.00
Modify  | 1.3158     | 1.3158     | 1.3158     |   0.0 |  0.54
Other   |            | 0.1632     |            |       |  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:      688368.0 ave      688368 max      688368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688368
Ave neighs/atom = 86.046000
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 = 273.096438844295, Press = 5.42402137503566
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      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 
   21000   -58417.753   -58417.753   -58695.684   -58695.684    268.80511    268.80511    45545.066    45545.066   -296.82645   -296.82645 
   22000   -58411.001   -58411.001   -58695.036   -58695.036    274.70806    274.70806      45556.6      45556.6   -1160.6279   -1160.6279 
Loop time of 241.973 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.215 hours/ns, 4.133 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.25     | 240.25     | 240.25     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24319    | 0.24319    | 0.24319    |   0.0 |  0.10
Output  | 0.00022342 | 0.00022342 | 0.00022342 |   0.0 |  0.00
Modify  | 1.3185     | 1.3185     | 1.3185     |   0.0 |  0.54
Other   |            | 0.1626     |            |       |  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:      688418.0 ave      688418 max      688418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688418
Ave neighs/atom = 86.052250
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 = 273.162237686072, Press = 3.54224114597942
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      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 
   22000   -58411.001   -58411.001   -58695.036   -58695.036    274.70806    274.70806      45556.6      45556.6   -1160.6279   -1160.6279 
   23000   -58416.336   -58416.336   -58694.594   -58694.594    269.12103    269.12103    45551.413    45551.413   -962.14897   -962.14897 
Loop time of 242.031 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.231 hours/ns, 4.132 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.3      | 240.3      | 240.3      |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24453    | 0.24453    | 0.24453    |   0.0 |  0.10
Output  | 0.00027997 | 0.00027997 | 0.00027997 |   0.0 |  0.00
Modify  | 1.3193     | 1.3193     | 1.3193     |   0.0 |  0.55
Other   |            | 0.1626     |            |       |  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:      688342.0 ave      688342 max      688342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688342
Ave neighs/atom = 86.042750
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 = 273.226316773932, Press = 1.9876268508051
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      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 
   23000   -58416.336   -58416.336   -58694.594   -58694.594    269.12103    269.12103    45551.413    45551.413   -962.14897   -962.14897 
   24000   -58409.026   -58409.026   -58691.218   -58691.218     272.9253     272.9253     45549.58     45549.58   -454.89126   -454.89126 
Loop time of 242.251 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.292 hours/ns, 4.128 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.53     | 240.53     | 240.53     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24256    | 0.24256    | 0.24256    |   0.0 |  0.10
Output  | 0.00026966 | 0.00026966 | 0.00026966 |   0.0 |  0.00
Modify  | 1.3177     | 1.3177     | 1.3177     |   0.0 |  0.54
Other   |            | 0.1614     |            |       |  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:      688396.0 ave      688396 max      688396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688396
Ave neighs/atom = 86.049500
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 = 273.268830144867, Press = 1.59751926600997
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      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 
   24000   -58409.026   -58409.026   -58691.218   -58691.218     272.9253     272.9253     45549.58     45549.58   -454.89126   -454.89126 
   25000   -58418.434   -58418.434   -58698.265   -58698.265    270.64194    270.64194    45540.168    45540.168    142.98272    142.98272 
Loop time of 264.192 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.327 ns/day, 73.387 hours/ns, 3.785 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    | 262.26     | 262.26     | 262.26     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25883    | 0.25883    | 0.25883    |   0.0 |  0.10
Output  | 0.00022477 | 0.00022477 | 0.00022477 |   0.0 |  0.00
Modify  | 1.5        | 1.5        | 1.5        |   0.0 |  0.57
Other   |            | 0.1767     |            |       |  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:      688380.0 ave      688380 max      688380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688380
Ave neighs/atom = 86.047500
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 = 273.270691836905, Press = 1.04313362307462
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 = 4.96
  ghost atom cutoff = 4.96
  binsize = 2.48, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.96
      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 
   25000   -58418.434   -58418.434   -58698.265   -58698.265    270.64194    270.64194    45540.168    45540.168    142.98272    142.98272 
   26000   -58412.616   -58412.616   -58695.364   -58695.364    273.46294    273.46294    45527.309    45527.309    1495.5428    1495.5428 
Loop time of 249.126 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.347 ns/day, 69.202 hours/ns, 4.014 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    | 247.35     | 247.35     | 247.35     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24621    | 0.24621    | 0.24621    |   0.0 |  0.10
Output  | 0.00047858 | 0.00047858 | 0.00047858 |   0.0 |  0.00
Modify  | 1.3606     | 1.3606     | 1.3606     |   0.0 |  0.55
Other   |            | 0.1673     |            |       |  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:      688316.0 ave      688316 max      688316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688316
Ave neighs/atom = 86.039500
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
45542.597187608

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0