# 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 3.165199816226959*${_u_distance}
variable latticeconst_converted equal 3.165199816226959*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.16519981622696
Lattice spacing in x,y,z = 3.1651998 3.1651998 3.1651998
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 (31.651998 31.651998 31.651998)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.651998 31.651998 31.651998)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 183.84*${_u_mass}
variable mass_converted equal 183.84*1

kim_interactions W

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

kim interactions W
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_ChenFangLiu_2019_WTa__MO_645806019892_000
pair_coeff * * W
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 183.84

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31710.5223164227    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.5223164227/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.5223164227/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31710.5223164227/(1*1*${_u_distance})
variable      V0_metal equal 31710.5223164227/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31710.5223164227*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31710.5223164227 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_645806019892_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17719.083   -17719.083   -17799.999   -17799.999       313.15       313.15    31710.522    31710.522    2725.6026    2725.6026 
    1000    -17639.43    -17639.43   -17718.346   -17718.346    305.41279    305.41279    31889.677    31889.677    2304.7243    2304.7243 
Loop time of 24.8602 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.475 ns/day, 6.906 hours/ns, 40.225 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    | 24.354     | 24.354     | 24.354     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085266   | 0.085266   | 0.085266   |   0.0 |  0.34
Output  | 0.00041915 | 0.00041915 | 0.00041915 |   0.0 |  0.00
Modify  | 0.35487    | 0.35487    | 0.35487    |   0.0 |  1.43
Other   |            | 0.06561    |            |       |  0.26

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112.00000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -17639.43    -17639.43   -17718.346   -17718.346    305.41279    305.41279    31889.677    31889.677    2304.7243    2304.7243 
    2000   -17636.635   -17636.635   -17718.582   -17718.582    317.14185    317.14185    31912.798    31912.798   -563.20469   -563.20469 
Loop time of 23.5815 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.664 ns/day, 6.550 hours/ns, 42.406 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    | 23.163     | 23.163     | 23.163     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071553   | 0.071553   | 0.071553   |   0.0 |  0.30
Output  | 0.00019623 | 0.00019623 | 0.00019623 |   0.0 |  0.00
Modify  | 0.30229    | 0.30229    | 0.30229    |   0.0 |  1.28
Other   |            | 0.04484    |            |       |  0.19

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224178.0 ave      224178 max      224178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224178
Ave neighs/atom = 112.08900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17636.635   -17636.635   -17718.582   -17718.582    317.14185    317.14185    31912.798    31912.798   -563.20469   -563.20469 
    3000   -17641.553   -17641.553    -17719.91    -17719.91     303.2507     303.2507    31862.997    31862.997     3888.258     3888.258 
Loop time of 23.1483 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.732 ns/day, 6.430 hours/ns, 43.200 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    | 22.754     | 22.754     | 22.754     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068124   | 0.068124   | 0.068124   |   0.0 |  0.29
Output  | 0.000188   | 0.000188   | 0.000188   |   0.0 |  0.00
Modify  | 0.28667    | 0.28667    | 0.28667    |   0.0 |  1.24
Other   |            | 0.03902    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224174.0 ave      224174 max      224174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224174
Ave neighs/atom = 112.08700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17641.553   -17641.553    -17719.91    -17719.91     303.2507     303.2507    31862.997    31862.997     3888.258     3888.258 
    4000   -17636.692   -17636.692   -17718.661   -17718.661    317.22877    317.22877    31895.871    31895.871    1387.7458    1387.7458 
Loop time of 23.122 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.737 ns/day, 6.423 hours/ns, 43.249 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    | 22.728     | 22.728     | 22.728     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068059   | 0.068059   | 0.068059   |   0.0 |  0.29
Output  | 0.00014002 | 0.00014002 | 0.00014002 |   0.0 |  0.00
Modify  | 0.28672    | 0.28672    | 0.28672    |   0.0 |  1.24
Other   |            | 0.03914    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224224.0 ave      224224 max      224224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224224
Ave neighs/atom = 112.11200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17636.692   -17636.692   -17718.661   -17718.661    317.22877    317.22877    31895.871    31895.871    1387.7458    1387.7458 
    5000   -17641.024   -17641.024   -17718.216   -17718.216    298.74071    298.74071    31905.876    31905.876   -24.017259   -24.017259 
Loop time of 23.1342 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.735 ns/day, 6.426 hours/ns, 43.226 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    | 22.739     | 22.739     | 22.739     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068065   | 0.068065   | 0.068065   |   0.0 |  0.29
Output  | 0.00014004 | 0.00014004 | 0.00014004 |   0.0 |  0.00
Modify  | 0.28837    | 0.28837    | 0.28837    |   0.0 |  1.25
Other   |            | 0.03906    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224232.0 ave      224232 max      224232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224232
Ave neighs/atom = 112.11600
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 = 311.446990567977, Press = 312.852504722031
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17641.024   -17641.024   -17718.216   -17718.216    298.74071    298.74071    31905.876    31905.876   -24.017259   -24.017259 
    6000    -17638.49    -17638.49   -17720.141   -17720.141    315.99757    315.99757    31890.605    31890.605    892.16232    892.16232 
Loop time of 23.1525 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.732 ns/day, 6.431 hours/ns, 43.192 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    | 22.75      | 22.75      | 22.75      |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067817   | 0.067817   | 0.067817   |   0.0 |  0.29
Output  | 9.821e-05  | 9.821e-05  | 9.821e-05  |   0.0 |  0.00
Modify  | 0.29608    | 0.29608    | 0.29608    |   0.0 |  1.28
Other   |            | 0.03889    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224174.0 ave      224174 max      224174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224174
Ave neighs/atom = 112.08700
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 = 311.720886685456, Press = 13.5957875376182
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -17638.49    -17638.49   -17720.141   -17720.141    315.99757    315.99757    31890.605    31890.605    892.16232    892.16232 
    7000   -17638.629   -17638.629   -17720.546   -17720.546    317.02601    317.02601    31906.252    31906.252    22.691843    22.691843 
Loop time of 23.1614 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.730 ns/day, 6.434 hours/ns, 43.175 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    | 22.758     | 22.758     | 22.758     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067986   | 0.067986   | 0.067986   |   0.0 |  0.29
Output  | 0.00012658 | 0.00012658 | 0.00012658 |   0.0 |  0.00
Modify  | 0.29628    | 0.29628    | 0.29628    |   0.0 |  1.28
Other   |            | 0.03893    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224178.0 ave      224178 max      224178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224178
Ave neighs/atom = 112.08900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.289279491148, Press = 7.70947730867034
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17638.629   -17638.629   -17720.546   -17720.546    317.02601    317.02601    31906.252    31906.252    22.691843    22.691843 
    8000   -17636.496   -17636.496   -17716.111   -17716.111    308.11773    308.11773    31883.054    31883.054    2867.5637    2867.5637 
Loop time of 23.1351 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.735 ns/day, 6.426 hours/ns, 43.224 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    | 22.732     | 22.732     | 22.732     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067802   | 0.067802   | 0.067802   |   0.0 |  0.29
Output  | 9.4487e-05 | 9.4487e-05 | 9.4487e-05 |   0.0 |  0.00
Modify  | 0.29589    | 0.29589    | 0.29589    |   0.0 |  1.28
Other   |            | 0.03885    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224148.0 ave      224148 max      224148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224148
Ave neighs/atom = 112.07400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.795014958649, Press = 25.5447740923591
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17636.496   -17636.496   -17716.111   -17716.111    308.11773    308.11773    31883.054    31883.054    2867.5637    2867.5637 
    9000   -17638.274   -17638.274   -17720.195   -17720.195    317.04218    317.04218    31947.879    31947.879   -4073.7978   -4073.7978 
Loop time of 23.1458 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.733 ns/day, 6.429 hours/ns, 43.204 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    | 22.744     | 22.744     | 22.744     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067813   | 0.067813   | 0.067813   |   0.0 |  0.29
Output  | 9.7288e-05 | 9.7288e-05 | 9.7288e-05 |   0.0 |  0.00
Modify  | 0.29534    | 0.29534    | 0.29534    |   0.0 |  1.28
Other   |            | 0.0387     |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224260.0 ave      224260 max      224260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224260
Ave neighs/atom = 112.13000
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 = 314.174945301338, Press = 8.12299541521376
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17638.274   -17638.274   -17720.195   -17720.195    317.04218    317.04218    31947.879    31947.879   -4073.7978   -4073.7978 
   10000   -17635.057   -17635.057   -17716.243   -17716.243    314.19533    314.19533    31917.408    31917.408   -447.12326   -447.12326 
Loop time of 23.1298 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.735 ns/day, 6.425 hours/ns, 43.234 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    | 22.727     | 22.727     | 22.727     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068065   | 0.068065   | 0.068065   |   0.0 |  0.29
Output  | 0.00014182 | 0.00014182 | 0.00014182 |   0.0 |  0.00
Modify  | 0.29597    | 0.29597    | 0.29597    |   0.0 |  1.28
Other   |            | 0.03887    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224148.0 ave      224148 max      224148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224148
Ave neighs/atom = 112.07400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.65927568361, Press = 2.87932150837646
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17635.057   -17635.057   -17716.243   -17716.243    314.19533    314.19533    31917.408    31917.408   -447.12326   -447.12326 
   11000   -17640.176   -17640.176    -17719.46    -17719.46    306.83997    306.83997    31891.969    31891.969    1278.1853    1278.1853 
Loop time of 23.1543 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.731 ns/day, 6.432 hours/ns, 43.189 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    | 22.752     | 22.752     | 22.752     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068076   | 0.068076   | 0.068076   |   0.0 |  0.29
Output  | 9.3497e-05 | 9.3497e-05 | 9.3497e-05 |   0.0 |  0.00
Modify  | 0.29558    | 0.29558    | 0.29558    |   0.0 |  1.28
Other   |            | 0.0388     |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224214.0 ave      224214 max      224214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224214
Ave neighs/atom = 112.10700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.77715542799, Press = 1.96551221574652
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17640.176   -17640.176    -17719.46    -17719.46    306.83997    306.83997    31891.969    31891.969    1278.1853    1278.1853 
   12000   -17638.095   -17638.095    -17720.25    -17720.25    317.94962    317.94962    31853.554    31853.554    5331.4126    5331.4126 
Loop time of 23.1263 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.736 ns/day, 6.424 hours/ns, 43.241 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    | 22.724     | 22.724     | 22.724     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067686   | 0.067686   | 0.067686   |   0.0 |  0.29
Output  | 9.3013e-05 | 9.3013e-05 | 9.3013e-05 |   0.0 |  0.00
Modify  | 0.29577    | 0.29577    | 0.29577    |   0.0 |  1.28
Other   |            | 0.03891    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224202.0 ave      224202 max      224202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224202
Ave neighs/atom = 112.10100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.819534698138, Press = 12.60899710749
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17638.095   -17638.095    -17720.25    -17720.25    317.94962    317.94962    31853.554    31853.554    5331.4126    5331.4126 
   13000   -17637.943   -17637.943   -17720.295   -17720.295    318.70801    318.70801    31914.995    31914.995   -808.20814   -808.20814 
Loop time of 20.841 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.146 ns/day, 5.789 hours/ns, 47.982 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    | 20.473     | 20.473     | 20.473     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061302   | 0.061302   | 0.061302   |   0.0 |  0.29
Output  | 9.8444e-05 | 9.8444e-05 | 9.8444e-05 |   0.0 |  0.00
Modify  | 0.27051    | 0.27051    | 0.27051    |   0.0 |  1.30
Other   |            | 0.0361     |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224156.0 ave      224156 max      224156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224156
Ave neighs/atom = 112.07800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.835422911135, Press = 7.7223825014748
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17637.943   -17637.943   -17720.295   -17720.295    318.70801    318.70801    31914.995    31914.995   -808.20814   -808.20814 
   14000   -17636.745   -17636.745   -17718.428   -17718.428    316.12436    316.12436    31917.815    31917.815   -449.52031   -449.52031 
Loop time of 23.1548 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.731 ns/day, 6.432 hours/ns, 43.188 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    | 22.754     | 22.754     | 22.754     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067761   | 0.067761   | 0.067761   |   0.0 |  0.29
Output  | 9.3248e-05 | 9.3248e-05 | 9.3248e-05 |   0.0 |  0.00
Modify  | 0.29433    | 0.29433    | 0.29433    |   0.0 |  1.27
Other   |            | 0.0385     |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224164.0 ave      224164 max      224164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224164
Ave neighs/atom = 112.08200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.981341580885, Press = -3.15920434037611
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17636.745   -17636.745   -17718.428   -17718.428    316.12436    316.12436    31917.815    31917.815   -449.52031   -449.52031 
   15000   -17638.318   -17638.318   -17719.156   -17719.156    312.85407    312.85407    31873.625    31873.625     3503.361     3503.361 
Loop time of 23.1236 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.736 ns/day, 6.423 hours/ns, 43.246 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    | 22.722     | 22.722     | 22.722     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067675   | 0.067675   | 0.067675   |   0.0 |  0.29
Output  | 0.00013042 | 0.00013042 | 0.00013042 |   0.0 |  0.00
Modify  | 0.29487    | 0.29487    | 0.29487    |   0.0 |  1.28
Other   |            | 0.03875    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224172.0 ave      224172 max      224172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224172
Ave neighs/atom = 112.08600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.708570254091, Press = 2.65318755281967
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17638.318   -17638.318   -17719.156   -17719.156    312.85407    312.85407    31873.625    31873.625     3503.361     3503.361 
   16000   -17640.748   -17640.748   -17720.844   -17720.844    309.97999    309.97999    31894.452    31894.452    758.38119    758.38119 
Loop time of 22.9339 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.767 ns/day, 6.371 hours/ns, 43.604 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    | 22.537     | 22.537     | 22.537     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067592   | 0.067592   | 0.067592   |   0.0 |  0.29
Output  | 9.1968e-05 | 9.1968e-05 | 9.1968e-05 |   0.0 |  0.00
Modify  | 0.29067    | 0.29067    | 0.29067    |   0.0 |  1.27
Other   |            | 0.0384     |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224200.0 ave      224200 max      224200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224200
Ave neighs/atom = 112.10000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.615679325132, Press = 4.81348761218789
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17640.748   -17640.748   -17720.844   -17720.844    309.97999    309.97999    31894.452    31894.452    758.38119    758.38119 
   17000   -17636.121   -17636.121   -17718.681   -17718.681    319.51553    319.51553    31918.424    31918.424   -883.54436   -883.54436 
Loop time of 22.3579 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.864 ns/day, 6.211 hours/ns, 44.727 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    | 21.969     | 21.969     | 21.969     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066866   | 0.066866   | 0.066866   |   0.0 |  0.30
Output  | 8.8349e-05 | 8.8349e-05 | 8.8349e-05 |   0.0 |  0.00
Modify  | 0.28462    | 0.28462    | 0.28462    |   0.0 |  1.27
Other   |            | 0.03695    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224160.0 ave      224160 max      224160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224160
Ave neighs/atom = 112.08000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.764761259723, Press = -0.645876884652886
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17636.121   -17636.121   -17718.681   -17718.681    319.51553    319.51553    31918.424    31918.424   -883.54436   -883.54436 
   18000   -17638.299   -17638.299   -17718.053   -17718.053    308.65574    308.65574    31902.701    31902.701    616.87434    616.87434 
Loop time of 22.3716 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.862 ns/day, 6.214 hours/ns, 44.700 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    | 21.982     | 21.982     | 21.982     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066818   | 0.066818   | 0.066818   |   0.0 |  0.30
Output  | 0.00014011 | 0.00014011 | 0.00014011 |   0.0 |  0.00
Modify  | 0.28616    | 0.28616    | 0.28616    |   0.0 |  1.28
Other   |            | 0.03686    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224168.0 ave      224168 max      224168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224168
Ave neighs/atom = 112.08400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.783353044184, Press = 3.04803597449034
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17638.299   -17638.299   -17718.053   -17718.053    308.65574    308.65574    31902.701    31902.701    616.87434    616.87434 
   19000   -17638.032   -17638.032   -17717.817   -17717.817    308.77624    308.77624    31919.812    31919.812   -1155.7151   -1155.7151 
Loop time of 22.3776 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.861 ns/day, 6.216 hours/ns, 44.688 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    | 21.986     | 21.986     | 21.986     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067238   | 0.067238   | 0.067238   |   0.0 |  0.30
Output  | 9.7991e-05 | 9.7991e-05 | 9.7991e-05 |   0.0 |  0.00
Modify  | 0.28722    | 0.28722    | 0.28722    |   0.0 |  1.28
Other   |            | 0.03672    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224188.0 ave      224188 max      224188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224188
Ave neighs/atom = 112.09400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.980661498035, Press = 3.95282561054998
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17638.032   -17638.032   -17717.817   -17717.817    308.77624    308.77624    31919.812    31919.812   -1155.7151   -1155.7151 
   20000   -17637.241   -17637.241   -17719.313   -17719.313    317.62749    317.62749    31902.914    31902.914    462.39068    462.39068 
Loop time of 22.3693 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.862 ns/day, 6.214 hours/ns, 44.704 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    | 21.978     | 21.978     | 21.978     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066376   | 0.066376   | 0.066376   |   0.0 |  0.30
Output  | 8.8618e-05 | 8.8618e-05 | 8.8618e-05 |   0.0 |  0.00
Modify  | 0.2877     | 0.2877     | 0.2877     |   0.0 |  1.29
Other   |            | 0.0368     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224156.0 ave      224156 max      224156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224156
Ave neighs/atom = 112.07800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.831563132054, Press = 2.15244797972312
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17637.241   -17637.241   -17719.313   -17719.313    317.62749    317.62749    31902.914    31902.914    462.39068    462.39068 
   21000   -17641.459   -17641.459   -17720.848   -17720.848    307.24401    307.24401    31869.648    31869.648    3621.5508    3621.5508 
Loop time of 22.3902 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.859 ns/day, 6.220 hours/ns, 44.662 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    | 21.999     | 21.999     | 21.999     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066829   | 0.066829   | 0.066829   |   0.0 |  0.30
Output  | 0.000132   | 0.000132   | 0.000132   |   0.0 |  0.00
Modify  | 0.2879     | 0.2879     | 0.2879     |   0.0 |  1.29
Other   |            | 0.03682    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224196.0 ave      224196 max      224196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224196
Ave neighs/atom = 112.09800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.710054630926, Press = 1.93011727059903
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17641.459   -17641.459   -17720.848   -17720.848    307.24401    307.24401    31869.648    31869.648    3621.5508    3621.5508 
   22000   -17633.725   -17633.725   -17717.762   -17717.762     325.2318     325.2318    31974.027    31974.027   -5673.4741   -5673.4741 
Loop time of 22.3561 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.865 ns/day, 6.210 hours/ns, 44.731 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    | 21.964     | 21.964     | 21.964     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066999   | 0.066999   | 0.066999   |   0.0 |  0.30
Output  | 8.9726e-05 | 8.9726e-05 | 8.9726e-05 |   0.0 |  0.00
Modify  | 0.28779    | 0.28779    | 0.28779    |   0.0 |  1.29
Other   |            | 0.03682    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224244.0 ave      224244 max      224244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224244
Ave neighs/atom = 112.12200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.734379933665, Press = 2.17934081693889
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17633.725   -17633.725   -17717.762   -17717.762     325.2318     325.2318    31974.027    31974.027   -5673.4741   -5673.4741 
   23000   -17639.673   -17639.673   -17721.226   -17721.226    315.61867    315.61867    31916.326    31916.326   -1519.5238   -1519.5238 
Loop time of 22.3356 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.868 ns/day, 6.204 hours/ns, 44.772 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    | 21.944     | 21.944     | 21.944     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066916   | 0.066916   | 0.066916   |   0.0 |  0.30
Output  | 0.00014243 | 0.00014243 | 0.00014243 |   0.0 |  0.00
Modify  | 0.28759    | 0.28759    | 0.28759    |   0.0 |  1.29
Other   |            | 0.03678    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224144.0 ave      224144 max      224144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224144
Ave neighs/atom = 112.07200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.764204626578, Press = -0.839229417385394
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17639.673   -17639.673   -17721.226   -17721.226    315.61867    315.61867    31916.326    31916.326   -1519.5238   -1519.5238 
   24000   -17639.978   -17639.978   -17721.438   -17721.438     315.2614     315.2614    31911.478    31911.478   -222.57856   -222.57856 
Loop time of 22.3625 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.864 ns/day, 6.212 hours/ns, 44.718 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    | 21.971     | 21.971     | 21.971     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067182   | 0.067182   | 0.067182   |   0.0 |  0.30
Output  | 8.8236e-05 | 8.8236e-05 | 8.8236e-05 |   0.0 |  0.00
Modify  | 0.28787    | 0.28787    | 0.28787    |   0.0 |  1.29
Other   |            | 0.03682    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224164.0 ave      224164 max      224164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224164
Ave neighs/atom = 112.08200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.761855011182, Press = -1.2679224937228
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17639.978   -17639.978   -17721.438   -17721.438     315.2614     315.2614    31911.478    31911.478   -222.57856   -222.57856 
   25000    -17635.97    -17635.97   -17716.805   -17716.805    312.83604    312.83604    31913.363    31913.363    108.88194    108.88194 
Loop time of 22.406 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.856 ns/day, 6.224 hours/ns, 44.631 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    | 22.013     | 22.013     | 22.013     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067155   | 0.067155   | 0.067155   |   0.0 |  0.30
Output  | 9.6938e-05 | 9.6938e-05 | 9.6938e-05 |   0.0 |  0.00
Modify  | 0.28835    | 0.28835    | 0.28835    |   0.0 |  1.29
Other   |            | 0.03709    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224148.0 ave      224148 max      224148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224148
Ave neighs/atom = 112.07400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.858360302734, Press = -0.930046210923025
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -17635.97    -17635.97   -17716.805   -17716.805    312.83604    312.83604    31913.363    31913.363    108.88194    108.88194 
   26000   -17640.322   -17640.322   -17721.123   -17721.123    312.70866    312.70866    31904.217    31904.217   -72.278607   -72.278607 
Loop time of 22.3856 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.860 ns/day, 6.218 hours/ns, 44.672 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    | 21.993     | 21.993     | 21.993     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067165   | 0.067165   | 0.067165   |   0.0 |  0.30
Output  | 0.00010064 | 0.00010064 | 0.00010064 |   0.0 |  0.00
Modify  | 0.2886     | 0.2886     | 0.2886     |   0.0 |  1.29
Other   |            | 0.03697    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224164.0 ave      224164 max      224164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224164
Ave neighs/atom = 112.08200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.894753193578, Press = 1.95963993490818
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17640.322   -17640.322   -17721.123   -17721.123    312.70866    312.70866    31904.217    31904.217   -72.278607   -72.278607 
   27000   -17635.156   -17635.156   -17719.013   -17719.013    324.53758    324.53758    31886.633    31886.633     2430.744     2430.744 
Loop time of 22.3296 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.869 ns/day, 6.203 hours/ns, 44.784 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    | 21.939     | 21.939     | 21.939     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067136   | 0.067136   | 0.067136   |   0.0 |  0.30
Output  | 9.7535e-05 | 9.7535e-05 | 9.7535e-05 |   0.0 |  0.00
Modify  | 0.28669    | 0.28669    | 0.28669    |   0.0 |  1.28
Other   |            | 0.03693    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224194.0 ave      224194 max      224194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224194
Ave neighs/atom = 112.09700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.946134162696, Press = 1.78948040888551
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17635.156   -17635.156   -17719.013   -17719.013    324.53758    324.53758    31886.633    31886.633     2430.744     2430.744 
   28000   -17639.227   -17639.227   -17719.543   -17719.543    310.83126    310.83126    31880.734    31880.734    2589.0754    2589.0754 
Loop time of 22.3768 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.861 ns/day, 6.216 hours/ns, 44.689 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    | 21.988     | 21.988     | 21.988     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066784   | 0.066784   | 0.066784   |   0.0 |  0.30
Output  | 9.1967e-05 | 9.1967e-05 | 9.1967e-05 |   0.0 |  0.00
Modify  | 0.28541    | 0.28541    | 0.28541    |   0.0 |  1.28
Other   |            | 0.03663    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224174.0 ave      224174 max      224174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224174
Ave neighs/atom = 112.08700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.922306414072, Press = 1.05662001778367
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17639.227   -17639.227   -17719.543   -17719.543    310.83126    310.83126    31880.734    31880.734    2589.0754    2589.0754 
   29000   -17640.365   -17640.365   -17721.319   -17721.319    313.29983    313.29983     31926.72     31926.72    -2371.574    -2371.574 
Loop time of 22.3824 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.860 ns/day, 6.217 hours/ns, 44.678 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    | 21.993     | 21.993     | 21.993     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066796   | 0.066796   | 0.066796   |   0.0 |  0.30
Output  | 0.00013004 | 0.00013004 | 0.00013004 |   0.0 |  0.00
Modify  | 0.2854     | 0.2854     | 0.2854     |   0.0 |  1.28
Other   |            | 0.03678    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224202.0 ave      224202 max      224202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224202
Ave neighs/atom = 112.10100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.965981824023, Press = 1.85264327139482
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17640.365   -17640.365   -17721.319   -17721.319    313.29983    313.29983     31926.72     31926.72    -2371.574    -2371.574 
   30000   -17637.681   -17637.681   -17717.252   -17717.252    307.94799    307.94799    31901.981    31901.981    709.93893    709.93893 
Loop time of 22.3813 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.860 ns/day, 6.217 hours/ns, 44.680 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    | 21.992     | 21.992     | 21.992     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066941   | 0.066941   | 0.066941   |   0.0 |  0.30
Output  | 9.4911e-05 | 9.4911e-05 | 9.4911e-05 |   0.0 |  0.00
Modify  | 0.28563    | 0.28563    | 0.28563    |   0.0 |  1.28
Other   |            | 0.03658    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224182.0 ave      224182 max      224182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224182
Ave neighs/atom = 112.09100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.987492590017, Press = -0.425328278573965
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17637.681   -17637.681   -17717.252   -17717.252    307.94799    307.94799    31901.981    31901.981    709.93893    709.93893 
   31000   -17639.073   -17639.073   -17719.272   -17719.272    310.37709    310.37709    31898.805    31898.805    548.80794    548.80794 
Loop time of 22.3595 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.864 ns/day, 6.211 hours/ns, 44.724 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    | 21.97      | 21.97      | 21.97      |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066806   | 0.066806   | 0.066806   |   0.0 |  0.30
Output  | 9.6467e-05 | 9.6467e-05 | 9.6467e-05 |   0.0 |  0.00
Modify  | 0.28547    | 0.28547    | 0.28547    |   0.0 |  1.28
Other   |            | 0.03673    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224250.0 ave      224250 max      224250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224250
Ave neighs/atom = 112.12500
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 = 314.072582601562, Press = 0.204269793946606
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -17639.073   -17639.073   -17719.272   -17719.272    310.37709    310.37709    31898.805    31898.805    548.80794    548.80794 
   32000   -17636.753   -17636.753   -17718.397   -17718.397    315.97236    315.97236    31951.592    31951.592   -4513.2043   -4513.2043 
Loop time of 22.4297 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.852 ns/day, 6.230 hours/ns, 44.584 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    | 22.041     | 22.041     | 22.041     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066721   | 0.066721   | 0.066721   |   0.0 |  0.30
Output  | 9.8577e-05 | 9.8577e-05 | 9.8577e-05 |   0.0 |  0.00
Modify  | 0.2855     | 0.2855     | 0.2855     |   0.0 |  1.27
Other   |            | 0.03661    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224206.0 ave      224206 max      224206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224206
Ave neighs/atom = 112.10300
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 = 314.023412556745, Press = -0.799060101358431
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -17636.753   -17636.753   -17718.397   -17718.397    315.97236    315.97236    31951.592    31951.592   -4513.2043   -4513.2043 
   33000    -17640.17    -17640.17   -17719.338   -17719.338    306.38798    306.38798    31893.076    31893.076    1832.1932    1832.1932 
Loop time of 22.3595 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.864 ns/day, 6.211 hours/ns, 44.724 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    | 21.97      | 21.97      | 21.97      |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067065   | 0.067065   | 0.067065   |   0.0 |  0.30
Output  | 9.3814e-05 | 9.3814e-05 | 9.3814e-05 |   0.0 |  0.00
Modify  | 0.2855     | 0.2855     | 0.2855     |   0.0 |  1.28
Other   |            | 0.03662    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224192.0 ave      224192 max      224192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224192
Ave neighs/atom = 112.09600
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 = 314.014419481783, Press = 1.85883272775874
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000    -17640.17    -17640.17   -17719.338   -17719.338    306.38798    306.38798    31893.076    31893.076    1832.1932    1832.1932 
   34000   -17637.973   -17637.973   -17720.461   -17720.461    319.23823    319.23823    31938.122    31938.122   -3148.5577   -3148.5577 
Loop time of 22.3802 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.861 ns/day, 6.217 hours/ns, 44.682 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    | 21.991     | 21.991     | 21.991     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067295   | 0.067295   | 0.067295   |   0.0 |  0.30
Output  | 0.00014006 | 0.00014006 | 0.00014006 |   0.0 |  0.00
Modify  | 0.28551    | 0.28551    | 0.28551    |   0.0 |  1.28
Other   |            | 0.03669    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224188.0 ave      224188 max      224188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224188
Ave neighs/atom = 112.09400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.933803260698, Press = 0.70571310468754
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -17637.973   -17637.973   -17720.461   -17720.461    319.23823    319.23823    31938.122    31938.122   -3148.5577   -3148.5577 
   35000   -17636.758   -17636.758   -17718.446   -17718.446    316.14069    316.14069    31905.866    31905.866    270.98334    270.98334 
Loop time of 22.3221 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.871 ns/day, 6.201 hours/ns, 44.799 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    | 21.933     | 21.933     | 21.933     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066783   | 0.066783   | 0.066783   |   0.0 |  0.30
Output  | 8.907e-05  | 8.907e-05  | 8.907e-05  |   0.0 |  0.00
Modify  | 0.28545    | 0.28545    | 0.28545    |   0.0 |  1.28
Other   |            | 0.03686    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224148.0 ave      224148 max      224148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224148
Ave neighs/atom = 112.07400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.886817721679, Press = -2.30760876406912
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -17636.758   -17636.758   -17718.446   -17718.446    316.14069    316.14069    31905.866    31905.866    270.98334    270.98334 
   36000   -17640.843   -17640.843   -17721.839   -17721.839    313.46378    313.46378    31897.591    31897.591    273.33334    273.33334 
Loop time of 22.3424 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.867 ns/day, 6.206 hours/ns, 44.758 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    | 21.953     | 21.953     | 21.953     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066976   | 0.066976   | 0.066976   |   0.0 |  0.30
Output  | 8.9269e-05 | 8.9269e-05 | 8.9269e-05 |   0.0 |  0.00
Modify  | 0.28568    | 0.28568    | 0.28568    |   0.0 |  1.28
Other   |            | 0.03673    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224210.0 ave      224210 max      224210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224210
Ave neighs/atom = 112.10500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.860938206732, Press = 0.0474313934522914
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -17640.843   -17640.843   -17721.839   -17721.839    313.46378    313.46378    31897.591    31897.591    273.33334    273.33334 
   37000   -17637.806   -17637.806   -17717.361   -17717.361    307.88703    307.88703    31897.845    31897.845    1331.3008    1331.3008 
Loop time of 22.3747 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.862 ns/day, 6.215 hours/ns, 44.693 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    | 21.984     | 21.984     | 21.984     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067314   | 0.067314   | 0.067314   |   0.0 |  0.30
Output  | 0.00013419 | 0.00013419 | 0.00013419 |   0.0 |  0.00
Modify  | 0.28599    | 0.28599    | 0.28599    |   0.0 |  1.28
Other   |            | 0.03678    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224194.0 ave      224194 max      224194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224194
Ave neighs/atom = 112.09700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.836636475095, Press = 2.57990243793737
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -17637.806   -17637.806   -17717.361   -17717.361    307.88703    307.88703    31897.845    31897.845    1331.3008    1331.3008 
   38000   -17642.061   -17642.061   -17722.837   -17722.837    312.61458    312.61458    31919.095    31919.095   -2062.8834   -2062.8834 
Loop time of 22.4032 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.857 ns/day, 6.223 hours/ns, 44.636 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    | 22.014     | 22.014     | 22.014     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066812   | 0.066812   | 0.066812   |   0.0 |  0.30
Output  | 8.8742e-05 | 8.8742e-05 | 8.8742e-05 |   0.0 |  0.00
Modify  | 0.28588    | 0.28588    | 0.28588    |   0.0 |  1.28
Other   |            | 0.03669    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224204.0 ave      224204 max      224204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224204
Ave neighs/atom = 112.10200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.738614941742, Press = -0.0950917003701487
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -17642.061   -17642.061   -17722.837   -17722.837    312.61458    312.61458    31919.095    31919.095   -2062.8834   -2062.8834 
   39000   -17639.371   -17639.371   -17719.832   -17719.832    311.39365    311.39365    31905.974    31905.974    112.12291    112.12291 
Loop time of 22.3299 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.869 ns/day, 6.203 hours/ns, 44.783 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    | 21.941     | 21.941     | 21.941     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06665    | 0.06665    | 0.06665    |   0.0 |  0.30
Output  | 9.1307e-05 | 9.1307e-05 | 9.1307e-05 |   0.0 |  0.00
Modify  | 0.28484    | 0.28484    | 0.28484    |   0.0 |  1.28
Other   |            | 0.03682    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224176.0 ave      224176 max      224176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224176
Ave neighs/atom = 112.08800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.725971447881, Press = -0.119805088554006
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -17639.371   -17639.371   -17719.832   -17719.832    311.39365    311.39365    31905.974    31905.974    112.12291    112.12291 
   40000   -17636.194   -17636.194   -17716.773   -17716.773    311.84998    311.84998    31898.367    31898.367    1114.4834    1114.4834 
Loop time of 22.3602 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.864 ns/day, 6.211 hours/ns, 44.722 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    | 21.97      | 21.97      | 21.97      |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067021   | 0.067021   | 0.067021   |   0.0 |  0.30
Output  | 8.7119e-05 | 8.7119e-05 | 8.7119e-05 |   0.0 |  0.00
Modify  | 0.28574    | 0.28574    | 0.28574    |   0.0 |  1.28
Other   |            | 0.03684    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224168.0 ave      224168 max      224168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224168
Ave neighs/atom = 112.08400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.696471066154, Press = -0.327588297095328
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -17636.194   -17636.194   -17716.773   -17716.773    311.84998    311.84998    31898.367    31898.367    1114.4834    1114.4834 
   41000   -17640.228   -17640.228   -17720.618   -17720.618    311.11823    311.11823    31906.844    31906.844   -603.34483   -603.34483 
Loop time of 22.3984 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.857 ns/day, 6.222 hours/ns, 44.646 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    | 22.009     | 22.009     | 22.009     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066786   | 0.066786   | 0.066786   |   0.0 |  0.30
Output  | 9.2952e-05 | 9.2952e-05 | 9.2952e-05 |   0.0 |  0.00
Modify  | 0.28593    | 0.28593    | 0.28593    |   0.0 |  1.28
Other   |            | 0.03683    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224200.0 ave      224200 max      224200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224200
Ave neighs/atom = 112.10000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.710814943809, Press = 1.19714853480772
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -17640.228   -17640.228   -17720.618   -17720.618    311.11823    311.11823    31906.844    31906.844   -603.34483   -603.34483 
   42000   -17637.012   -17637.012   -17718.254   -17718.254    314.41536    314.41536    31920.065    31920.065   -1451.5919   -1451.5919 
Loop time of 22.3645 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.863 ns/day, 6.212 hours/ns, 44.714 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    | 21.976     | 21.976     | 21.976     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066977   | 0.066977   | 0.066977   |   0.0 |  0.30
Output  | 0.00012527 | 0.00012527 | 0.00012527 |   0.0 |  0.00
Modify  | 0.28448    | 0.28448    | 0.28448    |   0.0 |  1.27
Other   |            | 0.03675    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224170.0 ave      224170 max      224170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224170
Ave neighs/atom = 112.08500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.664192021146, Press = 0.31465877529945
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -17637.012   -17637.012   -17718.254   -17718.254    314.41536    314.41536    31920.065    31920.065   -1451.5919   -1451.5919 
   43000   -17642.372   -17642.372   -17720.589   -17720.589    302.71075    302.71075    31903.735    31903.735   -826.38041   -826.38041 
Loop time of 22.4003 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.857 ns/day, 6.222 hours/ns, 44.642 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    | 22.011     | 22.011     | 22.011     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06704    | 0.06704    | 0.06704    |   0.0 |  0.30
Output  | 9.8656e-05 | 9.8656e-05 | 9.8656e-05 |   0.0 |  0.00
Modify  | 0.2856     | 0.2856     | 0.2856     |   0.0 |  1.27
Other   |            | 0.03678    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224196.0 ave      224196 max      224196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224196
Ave neighs/atom = 112.09800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.58632379889, Press = 0.546650115828068
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -17642.372   -17642.372   -17720.589   -17720.589    302.71075    302.71075    31903.735    31903.735   -826.38041   -826.38041 
   44000   -17636.242   -17636.242   -17719.177   -17719.177    320.96699    320.96699    31921.101    31921.101   -1422.3545   -1422.3545 
Loop time of 22.3903 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.859 ns/day, 6.220 hours/ns, 44.662 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    | 21.999     | 21.999     | 21.999     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06685    | 0.06685    | 0.06685    |   0.0 |  0.30
Output  | 9.8456e-05 | 9.8456e-05 | 9.8456e-05 |   0.0 |  0.00
Modify  | 0.28757    | 0.28757    | 0.28757    |   0.0 |  1.28
Other   |            | 0.03688    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224188.0 ave      224188 max      224188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224188
Ave neighs/atom = 112.09400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.557285302694, Press = 1.19858452504424
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -17636.242   -17636.242   -17719.177   -17719.177    320.96699    320.96699    31921.101    31921.101   -1422.3545   -1422.3545 
   45000   -17637.969   -17637.969   -17719.315   -17719.315    314.82003    314.82003    31903.001    31903.001    295.87853    295.87853 
Loop time of 22.0915 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.911 ns/day, 6.137 hours/ns, 45.266 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    | 21.705     | 21.705     | 21.705     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066122   | 0.066122   | 0.066122   |   0.0 |  0.30
Output  | 6.2778e-05 | 6.2778e-05 | 6.2778e-05 |   0.0 |  0.00
Modify  | 0.28437    | 0.28437    | 0.28437    |   0.0 |  1.29
Other   |            | 0.03632    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224162.0 ave      224162 max      224162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224162
Ave neighs/atom = 112.08100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.557493846518, Press = -0.694932648758203
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -17637.969   -17637.969   -17719.315   -17719.315    314.82003    314.82003    31903.001    31903.001    295.87853    295.87853 
   46000   -17638.073   -17638.073   -17720.473   -17720.473    318.89959    318.89959    31901.749    31901.749    411.73924    411.73924 
Loop time of 10.8013 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.999 ns/day, 3.000 hours/ns, 92.582 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    | 10.611     | 10.611     | 10.611     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032268   | 0.032268   | 0.032268   |   0.0 |  0.30
Output  | 6.5809e-05 | 6.5809e-05 | 6.5809e-05 |   0.0 |  0.00
Modify  | 0.13938    | 0.13938    | 0.13938    |   0.0 |  1.29
Other   |            | 0.0182     |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224188.0 ave      224188 max      224188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224188
Ave neighs/atom = 112.09400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.62850660186, Press = -0.290372628273933
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -17638.073   -17638.073   -17720.473   -17720.473    318.89959    318.89959    31901.749    31901.749    411.73924    411.73924 
   47000   -17638.632   -17638.632   -17718.661   -17718.661    309.72124    309.72124    31957.945    31957.945   -4544.3354   -4544.3354 
Loop time of 10.7966 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.003 ns/day, 2.999 hours/ns, 92.622 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    | 10.606     | 10.606     | 10.606     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032325   | 0.032325   | 0.032325   |   0.0 |  0.30
Output  | 7.5532e-05 | 7.5532e-05 | 7.5532e-05 |   0.0 |  0.00
Modify  | 0.13945    | 0.13945    | 0.13945    |   0.0 |  1.29
Other   |            | 0.01826    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224156.0 ave      224156 max      224156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224156
Ave neighs/atom = 112.07800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.613620347375, Press = 1.00450618105196
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -17638.632   -17638.632   -17718.661   -17718.661    309.72124    309.72124    31957.945    31957.945   -4544.3354   -4544.3354 
   48000   -17640.044   -17640.044   -17719.754   -17719.754    308.48729    308.48729    31901.329    31901.329    556.31725    556.31725 
Loop time of 10.7921 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.006 ns/day, 2.998 hours/ns, 92.661 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    | 10.602     | 10.602     | 10.602     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03234    | 0.03234    | 0.03234    |   0.0 |  0.30
Output  | 6.4636e-05 | 6.4636e-05 | 6.4636e-05 |   0.0 |  0.00
Modify  | 0.13928    | 0.13928    | 0.13928    |   0.0 |  1.29
Other   |            | 0.0181     |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224140.0 ave      224140 max      224140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224140
Ave neighs/atom = 112.07000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.63033198534, Press = 0.866413504902527
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -17640.044   -17640.044   -17719.754   -17719.754    308.48729    308.48729    31901.329    31901.329    556.31725    556.31725 
   49000   -17636.906   -17636.906   -17718.656   -17718.656    316.38168    316.38168    31924.694    31924.694    -1296.214    -1296.214 
Loop time of 10.8698 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.949 ns/day, 3.019 hours/ns, 91.998 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    | 10.678     | 10.678     | 10.678     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032451   | 0.032451   | 0.032451   |   0.0 |  0.30
Output  | 0.00013053 | 0.00013053 | 0.00013053 |   0.0 |  0.00
Modify  | 0.14061    | 0.14061    | 0.14061    |   0.0 |  1.29
Other   |            | 0.01846    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224190.0 ave      224190 max      224190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224190
Ave neighs/atom = 112.09500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.637872121498, Press = -0.360833517953672
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -17636.906   -17636.906   -17718.656   -17718.656    316.38168    316.38168    31924.694    31924.694    -1296.214    -1296.214 
   50000   -17639.361   -17639.361   -17721.051   -17721.051     316.1483     316.1483    31914.688    31914.688   -1233.6352   -1233.6352 
Loop time of 11.0575 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.814 ns/day, 3.072 hours/ns, 90.436 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    | 10.863     | 10.863     | 10.863     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033075   | 0.033075   | 0.033075   |   0.0 |  0.30
Output  | 6.5375e-05 | 6.5375e-05 | 6.5375e-05 |   0.0 |  0.00
Modify  | 0.1425     | 0.1425     | 0.1425     |   0.0 |  1.29
Other   |            | 0.01863    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224204.0 ave      224204 max      224204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224204
Ave neighs/atom = 112.10200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.60678958057, Press = 0.49967966937499
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -17639.361   -17639.361   -17721.051   -17721.051     316.1483     316.1483    31914.688    31914.688   -1233.6352   -1233.6352 
   51000    -17636.35    -17636.35   -17717.388   -17717.388    313.62611    313.62611    31892.724    31892.724    2088.6236    2088.6236 
Loop time of 10.7883 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.009 ns/day, 2.997 hours/ns, 92.693 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    | 10.598     | 10.598     | 10.598     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032347   | 0.032347   | 0.032347   |   0.0 |  0.30
Output  | 6.4222e-05 | 6.4222e-05 | 6.4222e-05 |   0.0 |  0.00
Modify  | 0.13979    | 0.13979    | 0.13979    |   0.0 |  1.30
Other   |            | 0.01824    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224166.0 ave      224166 max      224166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224166
Ave neighs/atom = 112.08300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.601782118208, Press = 1.92701034882957
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000    -17636.35    -17636.35   -17717.388   -17717.388    313.62611    313.62611    31892.724    31892.724    2088.6236    2088.6236 
   52000   -17641.447   -17641.447   -17722.103   -17722.103     312.1478     312.1478    31911.958    31911.958   -926.80781   -926.80781 
Loop time of 10.7953 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.004 ns/day, 2.999 hours/ns, 92.633 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    | 10.605     | 10.605     | 10.605     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032181   | 0.032181   | 0.032181   |   0.0 |  0.30
Output  | 6.6321e-05 | 6.6321e-05 | 6.6321e-05 |   0.0 |  0.00
Modify  | 0.13946    | 0.13946    | 0.13946    |   0.0 |  1.29
Other   |            | 0.01829    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224198.0 ave      224198 max      224198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224198
Ave neighs/atom = 112.09900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.596763928693, Press = -0.241328236050216
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000   -17641.447   -17641.447   -17722.103   -17722.103     312.1478     312.1478    31911.958    31911.958   -926.80781   -926.80781 
   53000   -17634.198   -17634.198   -17718.354   -17718.354    325.68953    325.68953    31890.418    31890.418    1641.6904    1641.6904 
Loop time of 10.7909 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.007 ns/day, 2.997 hours/ns, 92.671 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    | 10.601     | 10.601     | 10.601     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032218   | 0.032218   | 0.032218   |   0.0 |  0.30
Output  | 6.5751e-05 | 6.5751e-05 | 6.5751e-05 |   0.0 |  0.00
Modify  | 0.13937    | 0.13937    | 0.13937    |   0.0 |  1.29
Other   |            | 0.01823    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224170.0 ave      224170 max      224170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224170
Ave neighs/atom = 112.08500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.624672220171, Press = -1.15623991983032
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000   -17634.198   -17634.198   -17718.354   -17718.354    325.68953    325.68953    31890.418    31890.418    1641.6904    1641.6904 
   54000   -17639.046   -17639.046   -17721.143   -17721.143    317.72678    317.72678    31886.044    31886.044    1439.0611    1439.0611 
Loop time of 10.8013 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.999 ns/day, 3.000 hours/ns, 92.582 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    | 10.611     | 10.611     | 10.611     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032198   | 0.032198   | 0.032198   |   0.0 |  0.30
Output  | 6.2678e-05 | 6.2678e-05 | 6.2678e-05 |   0.0 |  0.00
Modify  | 0.13959    | 0.13959    | 0.13959    |   0.0 |  1.29
Other   |            | 0.01827    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224210.0 ave      224210 max      224210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224210
Ave neighs/atom = 112.10500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.650365076697, Press = 1.45426681392553
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   54000   -17639.046   -17639.046   -17721.143   -17721.143    317.72678    317.72678    31886.044    31886.044    1439.0611    1439.0611 
   55000   -17638.568   -17638.568   -17717.591   -17717.591    305.82719    305.82719    31890.205    31890.205    1404.8373    1404.8373 
Loop time of 13.5518 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.376 ns/day, 3.764 hours/ns, 73.791 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    | 13.313     | 13.313     | 13.313     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040598   | 0.040598   | 0.040598   |   0.0 |  0.30
Output  | 0.00013381 | 0.00013381 | 0.00013381 |   0.0 |  0.00
Modify  | 0.17547    | 0.17547    | 0.17547    |   0.0 |  1.29
Other   |            | 0.02285    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224180.0 ave      224180 max      224180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224180
Ave neighs/atom = 112.09000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.667286405191, Press = 1.54058273619478
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   55000   -17638.568   -17638.568   -17717.591   -17717.591    305.82719    305.82719    31890.205    31890.205    1404.8373    1404.8373 
   56000   -17638.518   -17638.518   -17719.259   -17719.259    312.47917    312.47917    31911.205    31911.205   -450.86104   -450.86104 
Loop time of 15.702 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.502 ns/day, 4.362 hours/ns, 63.686 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    | 15.426     | 15.426     | 15.426     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046888   | 0.046888   | 0.046888   |   0.0 |  0.30
Output  | 8.0124e-05 | 8.0124e-05 | 8.0124e-05 |   0.0 |  0.00
Modify  | 0.20265    | 0.20265    | 0.20265    |   0.0 |  1.29
Other   |            | 0.02607    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224240.0 ave      224240 max      224240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224240
Ave neighs/atom = 112.12000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.642646443129, Press = 0.812266860335696
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   56000   -17638.518   -17638.518   -17719.259   -17719.259    312.47917    312.47917    31911.205    31911.205   -450.86104   -450.86104 
   57000   -17642.365   -17642.365   -17719.524   -17719.524    298.61152    298.61152    31928.625    31928.625   -2573.9109   -2573.9109 
Loop time of 21.7125 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.979 ns/day, 6.031 hours/ns, 46.056 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    | 21.332     | 21.332     | 21.332     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065261   | 0.065261   | 0.065261   |   0.0 |  0.30
Output  | 0.00014221 | 0.00014221 | 0.00014221 |   0.0 |  0.00
Modify  | 0.27908    | 0.27908    | 0.27908    |   0.0 |  1.29
Other   |            | 0.03604    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224174.0 ave      224174 max      224174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224174
Ave neighs/atom = 112.08700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.612661337809, Press = -0.317049285309633
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   57000   -17642.365   -17642.365   -17719.524   -17719.524    298.61152    298.61152    31928.625    31928.625   -2573.9109   -2573.9109 
   58000   -17638.198   -17638.198    -17718.46    -17718.46    310.62088    310.62088    31886.203    31886.203    2119.2811    2119.2811 
Loop time of 22.3315 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.869 ns/day, 6.203 hours/ns, 44.780 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.942     | 21.942     | 21.942     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066804   | 0.066804   | 0.066804   |   0.0 |  0.30
Output  | 0.00028212 | 0.00028212 | 0.00028212 |   0.0 |  0.00
Modify  | 0.28539    | 0.28539    | 0.28539    |   0.0 |  1.28
Other   |            | 0.03676    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224116.0 ave      224116 max      224116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224116
Ave neighs/atom = 112.05800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.605110567446, Press = 0.685234486862666
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   58000   -17638.198   -17638.198    -17718.46    -17718.46    310.62088    310.62088    31886.203    31886.203    2119.2811    2119.2811 
   59000   -17642.117   -17642.117   -17721.267   -17721.267    306.31757    306.31757    31881.909    31881.909    1793.5842    1793.5842 
Loop time of 22.3837 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.860 ns/day, 6.218 hours/ns, 44.675 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    | 21.995     | 21.995     | 21.995     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066857   | 0.066857   | 0.066857   |   0.0 |  0.30
Output  | 0.00014056 | 0.00014056 | 0.00014056 |   0.0 |  0.00
Modify  | 0.28518    | 0.28518    | 0.28518    |   0.0 |  1.27
Other   |            | 0.03673    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224190.0 ave      224190 max      224190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224190
Ave neighs/atom = 112.09500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.589063918165, Press = 0.00600035122696201
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   59000   -17642.117   -17642.117   -17721.267   -17721.267    306.31757    306.31757    31881.909    31881.909    1793.5842    1793.5842 
   60000   -17637.764   -17637.764   -17718.768   -17718.768    313.49701    313.49701    31895.182    31895.182    1230.8308    1230.8308 
Loop time of 22.3438 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.867 ns/day, 6.207 hours/ns, 44.755 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.955     | 21.955     | 21.955     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066895   | 0.066895   | 0.066895   |   0.0 |  0.30
Output  | 0.00014316 | 0.00014316 | 0.00014316 |   0.0 |  0.00
Modify  | 0.28536    | 0.28536    | 0.28536    |   0.0 |  1.28
Other   |            | 0.03679    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224156.0 ave      224156 max      224156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224156
Ave neighs/atom = 112.07800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.526350665389, Press = 0.275273771782363
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   60000   -17637.764   -17637.764   -17718.768   -17718.768    313.49701    313.49701    31895.182    31895.182    1230.8308    1230.8308 
   61000   -17642.478   -17642.478   -17723.185   -17723.185    312.34556    312.34556    31856.742    31856.742    3451.9137    3451.9137 
Loop time of 22.3835 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.860 ns/day, 6.218 hours/ns, 44.676 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    | 21.994     | 21.994     | 21.994     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066762   | 0.066762   | 0.066762   |   0.0 |  0.30
Output  | 0.00010262 | 0.00010262 | 0.00010262 |   0.0 |  0.00
Modify  | 0.28579    | 0.28579    | 0.28579    |   0.0 |  1.28
Other   |            | 0.03714    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224186.0 ave      224186 max      224186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224186
Ave neighs/atom = 112.09300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.496382994049, Press = 0.393555676668055
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   61000   -17642.478   -17642.478   -17723.185   -17723.185    312.34556    312.34556    31856.742    31856.742    3451.9137    3451.9137 
   62000   -17638.288   -17638.288   -17719.417   -17719.417    313.97737    313.97737    31895.604    31895.604    784.49193    784.49193 
Loop time of 22.3841 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.860 ns/day, 6.218 hours/ns, 44.675 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    | 21.995     | 21.995     | 21.995     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066743   | 0.066743   | 0.066743   |   0.0 |  0.30
Output  | 0.00014388 | 0.00014388 | 0.00014388 |   0.0 |  0.00
Modify  | 0.28526    | 0.28526    | 0.28526    |   0.0 |  1.27
Other   |            | 0.0368     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224186.0 ave      224186 max      224186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224186
Ave neighs/atom = 112.09300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.462141688517, Press = 0.91385333656105
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   62000   -17638.288   -17638.288   -17719.417   -17719.417    313.97737    313.97737    31895.604    31895.604    784.49193    784.49193 
   63000   -17637.241   -17637.241   -17718.643   -17718.643    315.03279    315.03279    31916.697    31916.697   -843.75512   -843.75512 
Loop time of 22.4043 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.856 ns/day, 6.223 hours/ns, 44.634 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    | 22.016     | 22.016     | 22.016     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066563   | 0.066563   | 0.066563   |   0.0 |  0.30
Output  | 0.00010242 | 0.00010242 | 0.00010242 |   0.0 |  0.00
Modify  | 0.28505    | 0.28505    | 0.28505    |   0.0 |  1.27
Other   |            | 0.03702    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224244.0 ave      224244 max      224244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224244
Ave neighs/atom = 112.12200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.463454419477, Press = -0.284891007640496
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   63000   -17637.241   -17637.241   -17718.643   -17718.643    315.03279    315.03279    31916.697    31916.697   -843.75512   -843.75512 
   64000   -17639.738   -17639.738   -17719.133   -17719.133    307.26715    307.26715    31922.131    31922.131   -1650.7942   -1650.7942 
Loop time of 22.3718 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.862 ns/day, 6.214 hours/ns, 44.699 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    | 21.983     | 21.983     | 21.983     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066588   | 0.066588   | 0.066588   |   0.0 |  0.30
Output  | 0.00012927 | 0.00012927 | 0.00012927 |   0.0 |  0.00
Modify  | 0.28507    | 0.28507    | 0.28507    |   0.0 |  1.27
Other   |            | 0.03687    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224194.0 ave      224194 max      224194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224194
Ave neighs/atom = 112.09700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.504969240429, Press = 0.879361548331869
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   64000   -17639.738   -17639.738   -17719.133   -17719.133    307.26715    307.26715    31922.131    31922.131   -1650.7942   -1650.7942 
   65000   -17636.499   -17636.499    -17717.83    -17717.83    314.75958    314.75958    31926.579    31926.579   -1733.3359   -1733.3359 
Loop time of 22.3421 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.867 ns/day, 6.206 hours/ns, 44.758 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    | 21.953     | 21.953     | 21.953     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0669     | 0.0669     | 0.0669     |   0.0 |  0.30
Output  | 0.00010262 | 0.00010262 | 0.00010262 |   0.0 |  0.00
Modify  | 0.28491    | 0.28491    | 0.28491    |   0.0 |  1.28
Other   |            | 0.03692    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224168.0 ave      224168 max      224168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224168
Ave neighs/atom = 112.08400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.50101966071, Press = -0.150909948583348
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   65000   -17636.499   -17636.499    -17717.83    -17717.83    314.75958    314.75958    31926.579    31926.579   -1733.3359   -1733.3359 
   66000   -17641.536   -17641.536   -17720.113   -17720.113    304.10064    304.10064    31869.914    31869.914     2970.424     2970.424 
Loop time of 22.3555 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.865 ns/day, 6.210 hours/ns, 44.732 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    | 21.967     | 21.967     | 21.967     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066377   | 0.066377   | 0.066377   |   0.0 |  0.30
Output  | 0.0001055  | 0.0001055  | 0.0001055  |   0.0 |  0.00
Modify  | 0.28507    | 0.28507    | 0.28507    |   0.0 |  1.28
Other   |            | 0.03668    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224194.0 ave      224194 max      224194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224194
Ave neighs/atom = 112.09700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.462031850733, Press = 1.17121150986035
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   66000   -17641.536   -17641.536   -17720.113   -17720.113    304.10064    304.10064    31869.914    31869.914     2970.424     2970.424 
   67000   -17638.075   -17638.075   -17717.486   -17717.486       307.33       307.33    31902.308    31902.308    375.22287    375.22287 
Loop time of 22.3627 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.864 ns/day, 6.212 hours/ns, 44.717 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    | 21.974     | 21.974     | 21.974     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066779   | 0.066779   | 0.066779   |   0.0 |  0.30
Output  | 0.00014085 | 0.00014085 | 0.00014085 |   0.0 |  0.00
Modify  | 0.28491    | 0.28491    | 0.28491    |   0.0 |  1.27
Other   |            | 0.03675    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224204.0 ave      224204 max      224204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224204
Ave neighs/atom = 112.10200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.456750418078, Press = 0.609968955052882
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   67000   -17638.075   -17638.075   -17717.486   -17717.486       307.33       307.33    31902.308    31902.308    375.22287    375.22287 
   68000   -17641.325   -17641.325   -17719.851   -17719.851     303.9016     303.9016    31935.606    31935.606   -3118.1202   -3118.1202 
Loop time of 22.3225 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.871 ns/day, 6.201 hours/ns, 44.798 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    | 21.934     | 21.934     | 21.934     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066708   | 0.066708   | 0.066708   |   0.0 |  0.30
Output  | 0.00010279 | 0.00010279 | 0.00010279 |   0.0 |  0.00
Modify  | 0.28511    | 0.28511    | 0.28511    |   0.0 |  1.28
Other   |            | 0.03687    |            |       |  0.17

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224230.0 ave      224230 max      224230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224230
Ave neighs/atom = 112.11500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.409959699746, Press = 0.142645721152184
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   68000   -17641.325   -17641.325   -17719.851   -17719.851     303.9016     303.9016    31935.606    31935.606   -3118.1202   -3118.1202 
   69000   -17636.824   -17636.824   -17718.828   -17718.828    317.36457    317.36457    31902.704    31902.704    292.91308    292.91308 
Loop time of 22.3527 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.865 ns/day, 6.209 hours/ns, 44.737 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    | 21.964     | 21.964     | 21.964     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066693   | 0.066693   | 0.066693   |   0.0 |  0.30
Output  | 0.00010015 | 0.00010015 | 0.00010015 |   0.0 |  0.00
Modify  | 0.28523    | 0.28523    | 0.28523    |   0.0 |  1.28
Other   |            | 0.03681    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224114.0 ave      224114 max      224114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224114
Ave neighs/atom = 112.05700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.398758850065, Press = 0.162948445564235
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   69000   -17636.824   -17636.824   -17718.828   -17718.828    317.36457    317.36457    31902.704    31902.704    292.91308    292.91308 
   70000    -17641.29    -17641.29   -17721.387   -17721.387    309.98634    309.98634    31895.533    31895.533    641.09988    641.09988 
Loop time of 22.3668 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.863 ns/day, 6.213 hours/ns, 44.709 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    | 21.978     | 21.978     | 21.978     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066525   | 0.066525   | 0.066525   |   0.0 |  0.30
Output  | 0.00014307 | 0.00014307 | 0.00014307 |   0.0 |  0.00
Modify  | 0.28515    | 0.28515    | 0.28515    |   0.0 |  1.27
Other   |            | 0.03687    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224186.0 ave      224186 max      224186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224186
Ave neighs/atom = 112.09300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.349023577486, Press = 0.912368334941942
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   70000    -17641.29    -17641.29   -17721.387   -17721.387    309.98634    309.98634    31895.533    31895.533    641.09988    641.09988 
   71000   -17638.217   -17638.217   -17718.721   -17718.721    311.55879    311.55879    31903.304    31903.304    522.20092    522.20092 
Loop time of 22.3192 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.871 ns/day, 6.200 hours/ns, 44.804 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    | 21.93      | 21.93      | 21.93      |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067122   | 0.067122   | 0.067122   |   0.0 |  0.30
Output  | 0.00010225 | 0.00010225 | 0.00010225 |   0.0 |  0.00
Modify  | 0.285      | 0.285      | 0.285      |   0.0 |  1.28
Other   |            | 0.03677    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224168.0 ave      224168 max      224168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224168
Ave neighs/atom = 112.08400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
31906.0176206657

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0