# 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 3.56571938097477*${_u_distance}
variable latticeconst_converted equal 3.56571938097477*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.56571938097477
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 = 0.002 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_2005SiII_SiC__MO_408791041969_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 45335.8209841381    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45335.8209841381/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45335.8209841381/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45335.8209841381/(1*1*${_u_distance})
variable      V0_metal equal 45335.8209841381/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45335.8209841381*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45335.8209841381 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_408791041969_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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.57 | 11.57 | 11.57 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58703.135   -58703.135   -58985.559   -58985.559       273.15       273.15    45335.821    45335.821    6653.8343    6653.8343 
    1000   -58394.526   -58394.526   -58687.852   -58687.852    283.69421    283.69421    45521.641    45521.641    2781.7011    2781.7011 
Loop time of 99.6073 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.867 ns/day, 27.669 hours/ns, 10.039 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    | 98.827     | 98.827     | 98.827     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078487   | 0.078487   | 0.078487   |   0.0 |  0.08
Output  | 0.00021553 | 0.00021553 | 0.00021553 |   0.0 |  0.00
Modify  | 0.60964    | 0.60964    | 0.60964    |   0.0 |  0.61
Other   |            | 0.09149    |            |       |  0.09

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:      784000.0 ave      784000 max      784000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 784000
Ave neighs/atom = 98.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58394.526   -58394.526   -58687.852   -58687.852    283.69421    283.69421    45521.641    45521.641    2781.7011    2781.7011 
    2000   -58423.341   -58423.341   -58692.154   -58692.154    259.98537    259.98537    45534.805    45534.805    641.14726    641.14726 
Loop time of 88.107 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.981 ns/day, 24.474 hours/ns, 11.350 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    | 87.416     | 87.416     | 87.416     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071127   | 0.071127   | 0.071127   |   0.0 |  0.08
Output  | 0.00015633 | 0.00015633 | 0.00015633 |   0.0 |  0.00
Modify  | 0.54994    | 0.54994    | 0.54994    |   0.0 |  0.62
Other   |            | 0.0697     |            |       |  0.08

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:      736320.0 ave      736320 max      736320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736320
Ave neighs/atom = 92.040000
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58423.341   -58423.341   -58692.154   -58692.154    259.98537    259.98537    45534.805    45534.805    641.14726    641.14726 
    3000   -58411.556   -58411.556   -58695.121   -58695.121    274.25337    274.25337    45552.062    45552.062     -758.234     -758.234 
Loop time of 87.0048 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.993 ns/day, 24.168 hours/ns, 11.494 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    | 86.312     | 86.312     | 86.312     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070677   | 0.070677   | 0.070677   |   0.0 |  0.08
Output  | 0.00014686 | 0.00014686 | 0.00014686 |   0.0 |  0.00
Modify  | 0.54826    | 0.54826    | 0.54826    |   0.0 |  0.63
Other   |            | 0.07369    |            |       |  0.08

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:      735608.0 ave      735608 max      735608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735608
Ave neighs/atom = 91.951000
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58411.556   -58411.556   -58695.121   -58695.121    274.25337    274.25337    45552.062    45552.062     -758.234     -758.234 
    4000   -58413.891   -58413.891   -58701.667   -58701.667    278.32682    278.32682    45558.174    45558.174   -1782.6618   -1782.6618 
Loop time of 85.4506 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.011 ns/day, 23.736 hours/ns, 11.703 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    | 84.784     | 84.784     | 84.784     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068504   | 0.068504   | 0.068504   |   0.0 |  0.08
Output  | 0.0001445  | 0.0001445  | 0.0001445  |   0.0 |  0.00
Modify  | 0.53237    | 0.53237    | 0.53237    |   0.0 |  0.62
Other   |            | 0.06562    |            |       |  0.08

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:      734884.0 ave      734884 max      734884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734884
Ave neighs/atom = 91.860500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58413.891   -58413.891   -58701.667   -58701.667    278.32682    278.32682    45558.174    45558.174   -1782.6618   -1782.6618 
    5000   -58418.538   -58418.538   -58695.117   -58695.117    267.49746    267.49746    45563.418    45563.418   -2001.2951   -2001.2951 
Loop time of 85.3792 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.012 ns/day, 23.716 hours/ns, 11.712 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    | 84.711     | 84.711     | 84.711     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068352   | 0.068352   | 0.068352   |   0.0 |  0.08
Output  | 8.7213e-05 | 8.7213e-05 | 8.7213e-05 |   0.0 |  0.00
Modify  | 0.53417    | 0.53417    | 0.53417    |   0.0 |  0.63
Other   |            | 0.06547    |            |       |  0.08

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:      734884.0 ave      734884 max      734884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734884
Ave neighs/atom = 91.860500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.214922835645, Press = 121.809255503657
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58418.538   -58418.538   -58695.117   -58695.117    267.49746    267.49746    45563.418    45563.418   -2001.2951   -2001.2951 
    6000   -58409.516   -58409.516   -58693.127   -58693.127     274.2983     274.2983    45568.364    45568.364   -2288.1596   -2288.1596 
Loop time of 85.238 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.014 ns/day, 23.677 hours/ns, 11.732 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    | 84.558     | 84.558     | 84.558     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068493   | 0.068493   | 0.068493   |   0.0 |  0.08
Output  | 0.00011615 | 0.00011615 | 0.00011615 |   0.0 |  0.00
Modify  | 0.54605    | 0.54605    | 0.54605    |   0.0 |  0.64
Other   |            | 0.06531    |            |       |  0.08

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:      734466.0 ave      734466 max      734466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734466
Ave neighs/atom = 91.808250
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 = 272.816342609056, Press = -44.3164172585058
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58409.516   -58409.516   -58693.127   -58693.127     274.2983     274.2983    45568.364    45568.364   -2288.1596   -2288.1596 
    7000   -58419.781   -58419.781   -58700.903   -58700.903    271.89047    271.89047    45534.355    45534.355    598.83426    598.83426 
Loop time of 85.2409 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.014 ns/day, 23.678 hours/ns, 11.731 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.561     | 84.561     | 84.561     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068801   | 0.068801   | 0.068801   |   0.0 |  0.08
Output  | 0.00011609 | 0.00011609 | 0.00011609 |   0.0 |  0.00
Modify  | 0.54568    | 0.54568    | 0.54568    |   0.0 |  0.64
Other   |            | 0.06565    |            |       |  0.08

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:      734380.0 ave      734380 max      734380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734380
Ave neighs/atom = 91.797500
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 = 272.983549592524, Press = -19.7228826665193
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58419.781   -58419.781   -58700.903   -58700.903    271.89047    271.89047    45534.355    45534.355    598.83426    598.83426 
    8000   -58411.174   -58411.174   -58704.809   -58704.809     283.9928     283.9928     45528.04     45528.04    1355.8737    1355.8737 
Loop time of 85.3998 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.012 ns/day, 23.722 hours/ns, 11.710 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    | 84.719     | 84.719     | 84.719     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069263   | 0.069263   | 0.069263   |   0.0 |  0.08
Output  | 9.6013e-05 | 9.6013e-05 | 9.6013e-05 |   0.0 |  0.00
Modify  | 0.54581    | 0.54581    | 0.54581    |   0.0 |  0.64
Other   |            | 0.06562    |            |       |  0.08

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:      735868.0 ave      735868 max      735868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735868
Ave neighs/atom = 91.983500
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 = 273.115012076519, Press = 3.70576855348699
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58411.174   -58411.174   -58704.809   -58704.809     283.9928     283.9928     45528.04     45528.04    1355.8737    1355.8737 
    9000   -58415.987   -58415.987   -58692.764   -58692.764    267.68858    267.68858    45525.829    45525.829    1649.3116    1649.3116 
Loop time of 85.502 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.011 ns/day, 23.751 hours/ns, 11.696 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    | 84.822     | 84.822     | 84.822     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0685     | 0.0685     | 0.0685     |   0.0 |  0.08
Output  | 0.00011785 | 0.00011785 | 0.00011785 |   0.0 |  0.00
Modify  | 0.54616    | 0.54616    | 0.54616    |   0.0 |  0.64
Other   |            | 0.06548    |            |       |  0.08

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:      736152.0 ave      736152 max      736152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736152
Ave neighs/atom = 92.019000
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 = 273.023460787645, Press = 9.36864351628945
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58415.987   -58415.987   -58692.764   -58692.764    267.68858    267.68858    45525.829    45525.829    1649.3116    1649.3116 
   10000   -58417.719   -58417.719   -58705.845   -58705.845    278.66442    278.66442    45525.267    45525.267    1545.8159    1545.8159 
Loop time of 85.5774 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.010 ns/day, 23.772 hours/ns, 11.685 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.897     | 84.897     | 84.897     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068553   | 0.068553   | 0.068553   |   0.0 |  0.08
Output  | 0.00011711 | 0.00011711 | 0.00011711 |   0.0 |  0.00
Modify  | 0.54647    | 0.54647    | 0.54647    |   0.0 |  0.64
Other   |            | 0.06559    |            |       |  0.08

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:      736280.0 ave      736280 max      736280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736280
Ave neighs/atom = 92.035000
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 = 273.122518328277, Press = 11.834779432442
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58417.719   -58417.719   -58705.845   -58705.845    278.66442    278.66442    45525.267    45525.267    1545.8159    1545.8159 
   11000   -58410.987   -58410.987   -58696.341   -58696.341    275.98405    275.98405    45535.031    45535.031    949.34455    949.34455 
Loop time of 85.3869 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.012 ns/day, 23.719 hours/ns, 11.711 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.706     | 84.706     | 84.706     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068545   | 0.068545   | 0.068545   |   0.0 |  0.08
Output  | 0.00012219 | 0.00012219 | 0.00012219 |   0.0 |  0.00
Modify  | 0.54668    | 0.54668    | 0.54668    |   0.0 |  0.64
Other   |            | 0.06568    |            |       |  0.08

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:      736250.0 ave      736250 max      736250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736250
Ave neighs/atom = 92.031250
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 = 273.012086264196, Press = 16.4714962805835
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58410.987   -58410.987   -58696.341   -58696.341    275.98405    275.98405    45535.031    45535.031    949.34455    949.34455 
   12000   -58419.216   -58419.216   -58697.267   -58697.267    268.92036    268.92036    45555.718    45555.718   -1496.2709   -1496.2709 
Loop time of 85.3921 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.012 ns/day, 23.720 hours/ns, 11.711 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.711     | 84.711     | 84.711     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068714   | 0.068714   | 0.068714   |   0.0 |  0.08
Output  | 8.8451e-05 | 8.8451e-05 | 8.8451e-05 |   0.0 |  0.00
Modify  | 0.54628    | 0.54628    | 0.54628    |   0.0 |  0.64
Other   |            | 0.06575    |            |       |  0.08

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:      735874.0 ave      735874 max      735874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735874
Ave neighs/atom = 91.984250
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 = 272.981722756817, Press = 17.2887208869138
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58419.216   -58419.216   -58697.267   -58697.267    268.92036    268.92036    45555.718    45555.718   -1496.2709   -1496.2709 
   13000   -58412.703   -58412.703   -58689.542   -58689.542    267.74797    267.74797     45577.05     45577.05   -3295.4932   -3295.4932 
Loop time of 85.3347 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.012 ns/day, 23.704 hours/ns, 11.719 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    | 84.655     | 84.655     | 84.655     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068702   | 0.068702   | 0.068702   |   0.0 |  0.08
Output  | 0.00011581 | 0.00011581 | 0.00011581 |   0.0 |  0.00
Modify  | 0.54552    | 0.54552    | 0.54552    |   0.0 |  0.64
Other   |            | 0.06573    |            |       |  0.08

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:      734536.0 ave      734536 max      734536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734536
Ave neighs/atom = 91.817000
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 = 272.880295602414, Press = 9.20968120018007
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58412.703   -58412.703   -58689.542   -58689.542    267.74797    267.74797     45577.05     45577.05   -3295.4932   -3295.4932 
   14000   -58422.939   -58422.939   -58699.943   -58699.943    267.90723    267.90723    45552.347    45552.347   -1249.3993   -1249.3993 
Loop time of 85.193 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.014 ns/day, 23.665 hours/ns, 11.738 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    | 84.513     | 84.513     | 84.513     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068704   | 0.068704   | 0.068704   |   0.0 |  0.08
Output  | 0.00011637 | 0.00011637 | 0.00011637 |   0.0 |  0.00
Modify  | 0.54544    | 0.54544    | 0.54544    |   0.0 |  0.64
Other   |            | 0.06569    |            |       |  0.08

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:      733876.0 ave      733876 max      733876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 733876
Ave neighs/atom = 91.734500
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 = 272.854195073603, Press = 3.54719757611628
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58422.939   -58422.939   -58699.943   -58699.943    267.90723    267.90723    45552.347    45552.347   -1249.3993   -1249.3993 
   15000   -58413.854   -58413.854    -58696.91    -58696.91    273.76131    273.76131    45551.464    45551.464   -939.97768   -939.97768 
Loop time of 85.4325 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.011 ns/day, 23.731 hours/ns, 11.705 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.752     | 84.752     | 84.752     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068701   | 0.068701   | 0.068701   |   0.0 |  0.08
Output  | 8.8632e-05 | 8.8632e-05 | 8.8632e-05 |   0.0 |  0.00
Modify  | 0.54589    | 0.54589    | 0.54589    |   0.0 |  0.64
Other   |            | 0.06561    |            |       |  0.08

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:      734890.0 ave      734890 max      734890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734890
Ave neighs/atom = 91.861250
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 = 272.798426527512, Press = 1.78836343393352
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58413.854   -58413.854    -58696.91    -58696.91    273.76131    273.76131    45551.464    45551.464   -939.97768   -939.97768 
   16000   -58415.227   -58415.227   -58695.214   -58695.214    270.79357    270.79357    45543.678    45543.678   -139.20512   -139.20512 
Loop time of 85.2866 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.013 ns/day, 23.691 hours/ns, 11.725 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    | 84.606     | 84.606     | 84.606     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068868   | 0.068868   | 0.068868   |   0.0 |  0.08
Output  | 0.00011831 | 0.00011831 | 0.00011831 |   0.0 |  0.00
Modify  | 0.54556    | 0.54556    | 0.54556    |   0.0 |  0.64
Other   |            | 0.06562    |            |       |  0.08

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:      735018.0 ave      735018 max      735018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735018
Ave neighs/atom = 91.877250
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 = 272.779763427941, Press = 0.289872938393264
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58415.227   -58415.227   -58695.214   -58695.214    270.79357    270.79357    45543.678    45543.678   -139.20512   -139.20512 
   17000    -58412.78    -58412.78   -58698.426   -58698.426    276.26594    276.26594    45523.776    45523.776    1866.7225    1866.7225 
Loop time of 85.4507 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.011 ns/day, 23.736 hours/ns, 11.703 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    | 84.77      | 84.77      | 84.77      |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06888    | 0.06888    | 0.06888    |   0.0 |  0.08
Output  | 0.00011944 | 0.00011944 | 0.00011944 |   0.0 |  0.00
Modify  | 0.5456     | 0.5456     | 0.5456     |   0.0 |  0.64
Other   |            | 0.06569    |            |       |  0.08

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:      735376.0 ave      735376 max      735376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735376
Ave neighs/atom = 91.922000
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 = 272.881264570776, Press = -1.76286697049566
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -58412.78    -58412.78   -58698.426   -58698.426    276.26594    276.26594    45523.776    45523.776    1866.7225    1866.7225 
   18000   -58408.173   -58408.173   -58695.653   -58695.653    278.04016    278.04016    45503.823    45503.823    4124.6311    4124.6311 
Loop time of 85.4786 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.011 ns/day, 23.744 hours/ns, 11.699 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    | 84.799     | 84.799     | 84.799     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068193   | 0.068193   | 0.068193   |   0.0 |  0.08
Output  | 0.00011756 | 0.00011756 | 0.00011756 |   0.0 |  0.00
Modify  | 0.54565    | 0.54565    | 0.54565    |   0.0 |  0.64
Other   |            | 0.06552    |            |       |  0.08

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:      736090.0 ave      736090 max      736090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736090
Ave neighs/atom = 92.011250
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 = 272.93930317517, Press = 1.67018901477532
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58408.173   -58408.173   -58695.653   -58695.653    278.04016    278.04016    45503.823    45503.823    4124.6311    4124.6311 
   19000    -58416.86    -58416.86   -58705.079   -58705.079    278.75496    278.75496    45510.658    45510.658    2983.0743    2983.0743 
Loop time of 85.6842 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.008 ns/day, 23.801 hours/ns, 11.671 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    | 85.005     | 85.005     | 85.005     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06849    | 0.06849    | 0.06849    |   0.0 |  0.08
Output  | 8.7857e-05 | 8.7857e-05 | 8.7857e-05 |   0.0 |  0.00
Modify  | 0.54551    | 0.54551    | 0.54551    |   0.0 |  0.64
Other   |            | 0.06562    |            |       |  0.08

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:      736968.0 ave      736968 max      736968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736968
Ave neighs/atom = 92.121000
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 = 273.026430723606, Press = 4.97074026972552
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -58416.86    -58416.86   -58705.079   -58705.079    278.75496    278.75496    45510.658    45510.658    2983.0743    2983.0743 
   20000   -58410.827   -58410.827   -58693.557   -58693.557    273.44601    273.44601    45530.624    45530.624    1333.5749    1333.5749 
Loop time of 85.6698 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.009 ns/day, 23.797 hours/ns, 11.673 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    | 84.989     | 84.989     | 84.989     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068777   | 0.068777   | 0.068777   |   0.0 |  0.08
Output  | 0.00011658 | 0.00011658 | 0.00011658 |   0.0 |  0.00
Modify  | 0.54639    | 0.54639    | 0.54639    |   0.0 |  0.64
Other   |            | 0.06564    |            |       |  0.08

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:      736854.0 ave      736854 max      736854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736854
Ave neighs/atom = 92.106750
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 = 273.037614440935, Press = 6.04736670107701
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58410.827   -58410.827   -58693.557   -58693.557    273.44601    273.44601    45530.624    45530.624    1333.5749    1333.5749 
   21000   -58417.738   -58417.738   -58695.676   -58695.676    268.81144    268.81144     45545.07     45545.07   -296.70261   -296.70261 
Loop time of 85.5841 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.010 ns/day, 23.773 hours/ns, 11.684 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    | 84.904     | 84.904     | 84.904     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068669   | 0.068669   | 0.068669   |   0.0 |  0.08
Output  | 0.00011782 | 0.00011782 | 0.00011782 |   0.0 |  0.00
Modify  | 0.54551    | 0.54551    | 0.54551    |   0.0 |  0.64
Other   |            | 0.06551    |            |       |  0.08

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:      735950.0 ave      735950 max      735950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735950
Ave neighs/atom = 91.993750
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 = 273.096479169227, Press = 5.42339752149283
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58417.738   -58417.738   -58695.676   -58695.676    268.81144    268.81144     45545.07     45545.07   -296.70261   -296.70261 
   22000   -58410.882   -58410.882   -58694.975   -58694.975     274.7639     274.7639    45556.663    45556.663    -1162.595    -1162.595 
Loop time of 85.5087 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.010 ns/day, 23.752 hours/ns, 11.695 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    | 84.829     | 84.829     | 84.829     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068222   | 0.068222   | 0.068222   |   0.0 |  0.08
Output  | 8.7735e-05 | 8.7735e-05 | 8.7735e-05 |   0.0 |  0.00
Modify  | 0.54556    | 0.54556    | 0.54556    |   0.0 |  0.64
Other   |            | 0.06535    |            |       |  0.08

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:      735312.0 ave      735312 max      735312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735312
Ave neighs/atom = 91.914000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.16209302933, Press = 3.54353599521869
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58410.882   -58410.882   -58694.975   -58694.975     274.7639     274.7639    45556.663    45556.663    -1162.595    -1162.595 
   23000   -58416.361   -58416.361   -58694.607   -58694.607    269.10851    269.10851    45551.436    45551.436   -965.33759   -965.33759 
Loop time of 85.3933 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.012 ns/day, 23.720 hours/ns, 11.711 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.714     | 84.714     | 84.714     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068689   | 0.068689   | 0.068689   |   0.0 |  0.08
Output  | 0.00011858 | 0.00011858 | 0.00011858 |   0.0 |  0.00
Modify  | 0.54527    | 0.54527    | 0.54527    |   0.0 |  0.64
Other   |            | 0.06554    |            |       |  0.08

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:      734530.0 ave      734530 max      734530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734530
Ave neighs/atom = 91.816250
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 = 273.225754329476, Press = 1.98505132579873
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58416.361   -58416.361   -58694.607   -58694.607    269.10851    269.10851    45551.436    45551.436   -965.33759   -965.33759 
   24000   -58409.071   -58409.071    -58691.24    -58691.24     272.9038     272.9038    45549.628    45549.628   -461.12114   -461.12114 
Loop time of 85.3342 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.012 ns/day, 23.704 hours/ns, 11.719 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    | 84.654     | 84.654     | 84.654     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068754   | 0.068754   | 0.068754   |   0.0 |  0.08
Output  | 0.0001195  | 0.0001195  | 0.0001195  |   0.0 |  0.00
Modify  | 0.54523    | 0.54523    | 0.54523    |   0.0 |  0.64
Other   |            | 0.06565    |            |       |  0.08

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:      734850.0 ave      734850 max      734850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734850
Ave neighs/atom = 91.856250
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 = 273.268598790166, Press = 1.5962161566956
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -58409.071   -58409.071    -58691.24    -58691.24     272.9038     272.9038    45549.628    45549.628   -461.12114   -461.12114 
   25000   -58418.665   -58418.665   -58698.382   -58698.382    270.53219    270.53219    45540.153    45540.153    136.32165    136.32165 
Loop time of 85.441 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.011 ns/day, 23.734 hours/ns, 11.704 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    | 84.761     | 84.761     | 84.761     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068912   | 0.068912   | 0.068912   |   0.0 |  0.08
Output  | 0.00011838 | 0.00011838 | 0.00011838 |   0.0 |  0.00
Modify  | 0.54575    | 0.54575    | 0.54575    |   0.0 |  0.64
Other   |            | 0.06545    |            |       |  0.08

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:      734928.0 ave      734928 max      734928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734928
Ave neighs/atom = 91.866000
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 = 273.269969946513, Press = 1.03158018864817
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58418.665   -58418.665   -58698.382   -58698.382    270.53219    270.53219    45540.153    45540.153    136.32165    136.32165 
   26000   -58412.659   -58412.659   -58695.385   -58695.385    273.44233    273.44233    45527.324    45527.324    1492.5039    1492.5039 
Loop time of 97.9075 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.882 ns/day, 27.197 hours/ns, 10.214 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    | 97.118     | 97.118     | 97.118     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07566    | 0.07566    | 0.07566    |   0.0 |  0.08
Output  | 0.00014037 | 0.00014037 | 0.00014037 |   0.0 |  0.00
Modify  | 0.63082    | 0.63082    | 0.63082    |   0.0 |  0.64
Other   |            | 0.0824     |            |       |  0.08

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:      735476.0 ave      735476 max      735476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735476
Ave neighs/atom = 91.934500
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 = 273.254668398024, Press = -0.215295412883962
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58412.659   -58412.659   -58695.385   -58695.385    273.44233    273.44233    45527.324    45527.324    1492.5039    1492.5039 
   27000   -58417.741   -58417.741   -58697.488   -58697.488    270.56036    270.56036    45507.844    45507.844    3257.5252    3257.5252 
Loop time of 96.2401 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.898 ns/day, 26.733 hours/ns, 10.391 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    | 95.446     | 95.446     | 95.446     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0791     | 0.0791     | 0.0791     |   0.0 |  0.08
Output  | 0.00012549 | 0.00012549 | 0.00012549 |   0.0 |  0.00
Modify  | 0.62671    | 0.62671    | 0.62671    |   0.0 |  0.65
Other   |            | 0.08777    |            |       |  0.09

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:      735950.0 ave      735950 max      735950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735950
Ave neighs/atom = 91.993750
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 = 273.182632738131, Press = 1.20635158829919
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -58417.741   -58417.741   -58697.488   -58697.488    270.56036    270.56036    45507.844    45507.844    3257.5252    3257.5252 
   28000   -58415.905   -58415.905   -58695.154   -58695.154    270.07986    270.07986    45513.056    45513.056    2834.4034    2834.4034 
Loop time of 94.1743 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.917 ns/day, 26.160 hours/ns, 10.619 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    | 93.418     | 93.418     | 93.418     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073858   | 0.073858   | 0.073858   |   0.0 |  0.08
Output  | 0.00012163 | 0.00012163 | 0.00012163 |   0.0 |  0.00
Modify  | 0.60375    | 0.60375    | 0.60375    |   0.0 |  0.64
Other   |            | 0.07849    |            |       |  0.08

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:      736998.0 ave      736998 max      736998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736998
Ave neighs/atom = 92.124750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.176158359824, Press = 3.21096179974247
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -58415.905   -58415.905   -58695.154   -58695.154    270.07986    270.07986    45513.056    45513.056    2834.4034    2834.4034 
   29000   -58416.428   -58416.428   -58699.752   -58699.752    274.02127    274.02127    45530.387    45530.387     1071.701     1071.701 
Loop time of 91.3394 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.946 ns/day, 25.372 hours/ns, 10.948 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    | 90.598     | 90.598     | 90.598     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072746   | 0.072746   | 0.072746   |   0.0 |  0.08
Output  | 0.0001164  | 0.0001164  | 0.0001164  |   0.0 |  0.00
Modify  | 0.59026    | 0.59026    | 0.59026    |   0.0 |  0.65
Other   |            | 0.0786     |            |       |  0.09

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:      736704.0 ave      736704 max      736704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736704
Ave neighs/atom = 92.088000
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 = 273.114481020145, Press = 3.70559413030218
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -58416.428   -58416.428   -58699.752   -58699.752    274.02127    274.02127    45530.387    45530.387     1071.701     1071.701 
   30000   -58418.205   -58418.205   -58697.699   -58697.699    270.31633    270.31633      45542.6      45542.6    -21.29058    -21.29058 
Loop time of 89.3866 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.967 ns/day, 24.830 hours/ns, 11.187 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    | 88.655     | 88.655     | 88.655     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073052   | 0.073052   | 0.073052   |   0.0 |  0.08
Output  | 0.00011794 | 0.00011794 | 0.00011794 |   0.0 |  0.00
Modify  | 0.5786     | 0.5786     | 0.5786     |   0.0 |  0.65
Other   |            | 0.0797     |            |       |  0.09

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:      736056.0 ave      736056 max      736056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736056
Ave neighs/atom = 92.007000
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 = 273.119990988636, Press = 2.55377387021593
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -58418.205   -58418.205   -58697.699   -58697.699    270.31633    270.31633      45542.6      45542.6    -21.29058    -21.29058 
   31000   -58409.448   -58409.448   -58694.724   -58694.724    275.90882    275.90882    45549.766    45549.766   -663.98542   -663.98542 
Loop time of 91.6718 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.942 ns/day, 25.464 hours/ns, 10.908 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    | 90.925     | 90.925     | 90.925     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073406   | 0.073406   | 0.073406   |   0.0 |  0.08
Output  | 0.00012217 | 0.00012217 | 0.00012217 |   0.0 |  0.00
Modify  | 0.59389    | 0.59389    | 0.59389    |   0.0 |  0.65
Other   |            | 0.07961    |            |       |  0.09

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:      735206.0 ave      735206 max      735206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735206
Ave neighs/atom = 91.900750
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 = 273.129679615025, Press = 1.7047301101847
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -58409.448   -58409.448   -58694.724   -58694.724    275.90882    275.90882    45549.766    45549.766   -663.98542   -663.98542 
   32000   -58412.697   -58412.697   -58695.059   -58695.059     273.0905     273.0905    45550.678    45550.678   -595.25945   -595.25945 
Loop time of 92.4869 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.934 ns/day, 25.691 hours/ns, 10.812 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.731     | 91.731     | 91.731     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07432    | 0.07432    | 0.07432    |   0.0 |  0.08
Output  | 0.00012373 | 0.00012373 | 0.00012373 |   0.0 |  0.00
Modify  | 0.60075    | 0.60075    | 0.60075    |   0.0 |  0.65
Other   |            | 0.08072    |            |       |  0.09

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:      735138.0 ave      735138 max      735138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735138
Ave neighs/atom = 91.892250
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 = 273.126305329713, Press = 1.04901971701422
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -58412.697   -58412.697   -58695.059   -58695.059     273.0905     273.0905    45550.678    45550.678   -595.25945   -595.25945 
   33000   -58418.715   -58418.715   -58698.485   -58698.485    270.58274    270.58274    45549.724    45549.724   -796.94549   -796.94549 
Loop time of 96.1294 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.899 ns/day, 26.703 hours/ns, 10.403 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    | 95.348     | 95.348     | 95.348     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075406   | 0.075406   | 0.075406   |   0.0 |  0.08
Output  | 0.00011843 | 0.00011843 | 0.00011843 |   0.0 |  0.00
Modify  | 0.62239    | 0.62239    | 0.62239    |   0.0 |  0.65
Other   |            | 0.08398    |            |       |  0.09

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:      735032.0 ave      735032 max      735032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735032
Ave neighs/atom = 91.879000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.144738814331, Press = -0.248885209169009
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -58418.715   -58418.715   -58698.485   -58698.485    270.58274    270.58274    45549.724    45549.724   -796.94549   -796.94549 
   34000   -58411.689   -58411.689   -58695.175   -58695.175    274.17734    274.17734     45541.51     45541.51    51.944352    51.944352 
Loop time of 88.4454 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.977 ns/day, 24.568 hours/ns, 11.306 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    | 87.726     | 87.726     | 87.726     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072038   | 0.072038   | 0.072038   |   0.0 |  0.08
Output  | 0.00011798 | 0.00011798 | 0.00011798 |   0.0 |  0.00
Modify  | 0.57181    | 0.57181    | 0.57181    |   0.0 |  0.65
Other   |            | 0.07521    |            |       |  0.09

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:      734986.0 ave      734986 max      734986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 734986
Ave neighs/atom = 91.873250
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 = 273.158977519111, Press = -1.05950910989243
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -58411.689   -58411.689   -58695.175   -58695.175    274.17734    274.17734     45541.51     45541.51    51.944352    51.944352 
   35000   -58416.586   -58416.586   -58697.306   -58697.306    271.50149    271.50149     45520.13     45520.13    2159.5242    2159.5242 
Loop time of 92.3267 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.936 ns/day, 25.646 hours/ns, 10.831 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    | 91.566     | 91.566     | 91.566     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076487   | 0.076487   | 0.076487   |   0.0 |  0.08
Output  | 0.00013041 | 0.00013041 | 0.00013041 |   0.0 |  0.00
Modify  | 0.60041    | 0.60041    | 0.60041    |   0.0 |  0.65
Other   |            | 0.08409    |            |       |  0.09

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:      735520.0 ave      735520 max      735520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735520
Ave neighs/atom = 91.940000
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 = 273.185321414502, Press = -0.363251398256166
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -58416.586   -58416.586   -58697.306   -58697.306    271.50149    271.50149     45520.13     45520.13    2159.5242    2159.5242 
   36000   -58404.524   -58404.524   -58693.524   -58693.524    279.51065    279.51065    45514.374    45514.374    2997.7003    2997.7003 
Loop time of 92.2976 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.936 ns/day, 25.638 hours/ns, 10.835 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    | 91.536     | 91.536     | 91.536     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076943   | 0.076943   | 0.076943   |   0.0 |  0.08
Output  | 0.00013435 | 0.00013435 | 0.00013435 |   0.0 |  0.00
Modify  | 0.60024    | 0.60024    | 0.60024    |   0.0 |  0.65
Other   |            | 0.08445    |            |       |  0.09

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:      736332.0 ave      736332 max      736332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736332
Ave neighs/atom = 92.041500
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 = 273.221190976697, Press = 0.84566403413345
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -58404.524   -58404.524   -58693.524   -58693.524    279.51065    279.51065    45514.374    45514.374    2997.7003    2997.7003 
   37000   -58415.118   -58415.118     -58696.6     -58696.6    272.23929    272.23929    45521.963    45521.963    1913.2138    1913.2138 
Loop time of 94.8432 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.911 ns/day, 26.345 hours/ns, 10.544 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    | 94.051     | 94.051     | 94.051     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080515   | 0.080515   | 0.080515   |   0.0 |  0.08
Output  | 0.00011986 | 0.00011986 | 0.00011986 |   0.0 |  0.00
Modify  | 0.61961    | 0.61961    | 0.61961    |   0.0 |  0.65
Other   |            | 0.09202    |            |       |  0.10

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:      736482.0 ave      736482 max      736482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736482
Ave neighs/atom = 92.060250
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 = 273.232371810038, Press = 1.95149869280613
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -58415.118   -58415.118     -58696.6     -58696.6    272.23929    272.23929    45521.963    45521.963    1913.2138    1913.2138 
   38000   -58414.888   -58414.888   -58699.105   -58699.105    274.88461    274.88461    45536.003    45536.003    559.22456    559.22456 
Loop time of 96.9202 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.891 ns/day, 26.922 hours/ns, 10.318 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    | 96.131     | 96.131     | 96.131     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076703   | 0.076703   | 0.076703   |   0.0 |  0.08
Output  | 0.00013061 | 0.00013061 | 0.00013061 |   0.0 |  0.00
Modify  | 0.6267     | 0.6267     | 0.6267     |   0.0 |  0.65
Other   |            | 0.08583    |            |       |  0.09

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:      736270.0 ave      736270 max      736270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 736270
Ave neighs/atom = 92.033750
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 = 273.247760798805, Press = 1.85076736365095
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -58414.888   -58414.888   -58699.105   -58699.105    274.88461    274.88461    45536.003    45536.003    559.22456    559.22456 
   39000   -58414.677   -58414.677   -58700.454   -58700.454    276.39243    276.39243     45543.31     45543.31   -72.571577   -72.571577 
Loop time of 101.679 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.850 ns/day, 28.244 hours/ns, 9.835 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    | 100.85     | 100.85     | 100.85     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07898    | 0.07898    | 0.07898    |   0.0 |  0.08
Output  | 0.00012715 | 0.00012715 | 0.00012715 |   0.0 |  0.00
Modify  | 0.65708    | 0.65708    | 0.65708    |   0.0 |  0.65
Other   |            | 0.09074    |            |       |  0.09

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:      735730.0 ave      735730 max      735730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735730
Ave neighs/atom = 91.966250
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 = 273.233165716705, Press = 1.58382077885381
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -58414.677   -58414.677   -58700.454   -58700.454    276.39243    276.39243     45543.31     45543.31   -72.571577   -72.571577 
   40000   -58415.087   -58415.087   -58695.191   -58695.191     270.9058     270.9058    45545.341    45545.341    -341.6905    -341.6905 
Loop time of 90.4492 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.955 ns/day, 25.125 hours/ns, 11.056 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    | 89.711     | 89.711     | 89.711     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072626   | 0.072626   | 0.072626   |   0.0 |  0.08
Output  | 0.00012893 | 0.00012893 | 0.00012893 |   0.0 |  0.00
Modify  | 0.58634    | 0.58634    | 0.58634    |   0.0 |  0.65
Other   |            | 0.07918    |            |       |  0.09

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:      735314.0 ave      735314 max      735314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735314
Ave neighs/atom = 91.914250
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 = 273.214925994823, Press = 1.15442240232878
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -58415.087   -58415.087   -58695.191   -58695.191     270.9058     270.9058    45545.341    45545.341    -341.6905    -341.6905 
   41000   -58410.679   -58410.679   -58693.798   -58693.798    273.82285    273.82285    45545.898    45545.898   -278.52402   -278.52402 
Loop time of 92.1335 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.938 ns/day, 25.593 hours/ns, 10.854 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.375     | 91.375     | 91.375     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075935   | 0.075935   | 0.075935   |   0.0 |  0.08
Output  | 0.00013092 | 0.00013092 | 0.00013092 |   0.0 |  0.00
Modify  | 0.59903    | 0.59903    | 0.59903    |   0.0 |  0.65
Other   |            | 0.08385    |            |       |  0.09

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:      735426.0 ave      735426 max      735426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735426
Ave neighs/atom = 91.928250
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 = 273.18601685804, Press = 0.942320246289299
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -58410.679   -58410.679   -58693.798   -58693.798    273.82285    273.82285    45545.898    45545.898   -278.52402   -278.52402 
   42000   -58416.115   -58416.115   -58694.465   -58694.465    269.20969    269.20969    45544.563    45544.563   -193.46971   -193.46971 
Loop time of 101.181 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.854 ns/day, 28.106 hours/ns, 9.883 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    | 100.36     | 100.36     | 100.36     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078622   | 0.078622   | 0.078622   |   0.0 |  0.08
Output  | 0.00012458 | 0.00012458 | 0.00012458 |   0.0 |  0.00
Modify  | 0.65193    | 0.65193    | 0.65193    |   0.0 |  0.64
Other   |            | 0.08893    |            |       |  0.09

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:      735090.0 ave      735090 max      735090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735090
Ave neighs/atom = 91.886250
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 = 273.191593061964, Press = 0.790069539771576
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -58416.115   -58416.115   -58694.465   -58694.465    269.20969    269.20969    45544.563    45544.563   -193.46971   -193.46971 
   43000   -58407.991   -58407.991   -58692.319   -58692.319    274.99116    274.99116    45545.251    45545.251    38.267348    38.267348 
Loop time of 94.7168 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.912 ns/day, 26.310 hours/ns, 10.558 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    | 93.944     | 93.944     | 93.944     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075198   | 0.075198   | 0.075198   |   0.0 |  0.08
Output  | 0.0001494  | 0.0001494  | 0.0001494  |   0.0 |  0.00
Modify  | 0.61391    | 0.61391    | 0.61391    |   0.0 |  0.65
Other   |            | 0.08375    |            |       |  0.09

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:      735400.0 ave      735400 max      735400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735400
Ave neighs/atom = 91.925000
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 = 273.200250810049, Press = 0.828478586901737
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -58407.991   -58407.991   -58692.319   -58692.319    274.99116    274.99116    45545.251    45545.251    38.267348    38.267348 
   44000   -58417.372   -58417.372   -58698.236   -58698.236    271.64112    271.64112    45544.095    45544.095   -270.04229   -270.04229 
Loop time of 92.7203 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.932 ns/day, 25.756 hours/ns, 10.785 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    | 91.929     | 91.929     | 91.929     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076866   | 0.076866   | 0.076866   |   0.0 |  0.08
Output  | 0.00012297 | 0.00012297 | 0.00012297 |   0.0 |  0.00
Modify  | 0.61954    | 0.61954    | 0.61954    |   0.0 |  0.67
Other   |            | 0.09529    |            |       |  0.10

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:      735156.0 ave      735156 max      735156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735156
Ave neighs/atom = 91.894500
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 = 273.228942056841, Press = 0.469741614069692
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -58417.372   -58417.372   -58698.236   -58698.236    271.64112    271.64112    45544.095    45544.095   -270.04229   -270.04229 
   45000     -58405.3     -58405.3   -58691.423   -58691.423    276.72751    276.72751    45544.727    45544.727    128.81433    128.81433 
Loop time of 93.4616 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.924 ns/day, 25.962 hours/ns, 10.700 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    | 92.67      | 92.67      | 92.67      |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077166   | 0.077166   | 0.077166   |   0.0 |  0.08
Output  | 9.3014e-05 | 9.3014e-05 | 9.3014e-05 |   0.0 |  0.00
Modify  | 0.61708    | 0.61708    | 0.61708    |   0.0 |  0.66
Other   |            | 0.09747    |            |       |  0.10

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:      735536.0 ave      735536 max      735536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735536
Ave neighs/atom = 91.942000
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 = 273.239918067636, Press = 0.246033718643744
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 = 5.05
  ghost atom cutoff = 5.05
  binsize = 2.525, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.05
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000     -58405.3     -58405.3   -58691.423   -58691.423    276.72751    276.72751    45544.727    45544.727    128.81433    128.81433 
   46000   -58417.668   -58417.668   -58699.091   -58699.091    272.18154    272.18154    45528.893    45528.893    1268.6113    1268.6113 
Loop time of 91.6067 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.943 ns/day, 25.446 hours/ns, 10.916 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    | 90.844     | 90.844     | 90.844     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074241   | 0.074241   | 0.074241   |   0.0 |  0.08
Output  | 0.00013107 | 0.00013107 | 0.00013107 |   0.0 |  0.00
Modify  | 0.6004     | 0.6004     | 0.6004     |   0.0 |  0.66
Other   |            | 0.08814    |            |       |  0.10

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:      735088.0 ave      735088 max      735088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 735088
Ave neighs/atom = 91.886000
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
45542.3730314129

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0