# 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 3.566999986767769*${_u_distance}
variable latticeconst_converted equal 3.566999986767769*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.56699998676777
Lattice spacing in x,y,z = 3.567 3.567 3.567
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.67 35.67 35.67)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0 0 0) to (35.67 35.67 35.67)
  create_atoms CPU = 0.001 seconds

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

kim_interactions C

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

kim interactions C
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LiyanageKimHouze_2014_FeC__MO_075279800195_002
pair_coeff * * C
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 45384.6847579196    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45384.6847579196/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45384.6847579196/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45384.6847579196/(1*1*${_u_distance})
variable      V0_metal equal 45384.6847579196/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45384.6847579196*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45384.6847579196 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_075279800195_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -58615.539     -58615.539     -58960         -58960          333.15         333.15         45384.685      45384.685      8106.8278      8106.8278    
      1000  -58229.374     -58229.374     -58586.639     -58586.639      345.53335      345.53335      45860.789      45860.789     -3444.5413     -3444.5413    
Loop time of 98.9294 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.873 ns/day, 27.480 hours/ns, 10.108 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.596     | 98.596     | 98.596     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050904   | 0.050904   | 0.050904   |   0.0 |  0.05
Output  | 0.00023531 | 0.00023531 | 0.00023531 |   0.0 |  0.00
Modify  | 0.25173    | 0.25173    | 0.25173    |   0.0 |  0.25
Other   |            | 0.03058    |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:     1.52e+06 ave    1.52e+06 max    1.52e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520000
Ave neighs/atom = 190
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -58229.374     -58229.374     -58586.639     -58586.639      345.53335      345.53335      45860.789      45860.789     -3444.5413     -3444.5413    
      2000  -58266.975     -58266.975     -58608.065     -58608.065      329.88985      329.88985      45794.147      45794.147      832.64671      832.64671    
Loop time of 120.828 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.715 ns/day, 33.563 hours/ns, 8.276 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.5      | 120.5      | 120.5      |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049602   | 0.049602   | 0.049602   |   0.0 |  0.04
Output  | 0.00013314 | 0.00013314 | 0.00013314 |   0.0 |  0.00
Modify  | 0.24921    | 0.24921    | 0.24921    |   0.0 |  0.21
Other   |            | 0.02964    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51916e+06 ave 1.51916e+06 max 1.51916e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519162
Ave neighs/atom = 189.89525
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -58266.975     -58266.975     -58608.065     -58608.065      329.88985      329.88985      45794.147      45794.147      832.64671      832.64671    
      3000  -58248.315     -58248.315     -58594.169     -58594.169      334.4972       334.4972       45814.348      45814.348      151.22954      151.22954    
Loop time of 120.998 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.611 hours/ns, 8.265 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.67     | 120.67     | 120.67     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049614   | 0.049614   | 0.049614   |   0.0 |  0.04
Output  | 0.00013617 | 0.00013617 | 0.00013617 |   0.0 |  0.00
Modify  | 0.2484     | 0.2484     | 0.2484     |   0.0 |  0.21
Other   |            | 0.02921    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51948e+06 ave 1.51948e+06 max 1.51948e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519480
Ave neighs/atom = 189.935
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -58248.315     -58248.315     -58594.169     -58594.169      334.4972       334.4972       45814.348      45814.348      151.22954      151.22954    
      4000  -58256.747     -58256.747     -58600.936     -58600.936      332.88639      332.88639      45814.28       45814.28      -616.28498     -616.28498    
Loop time of 120.968 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.602 hours/ns, 8.267 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.64     | 120.64     | 120.64     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049483   | 0.049483   | 0.049483   |   0.0 |  0.04
Output  | 0.00012742 | 0.00012742 | 0.00012742 |   0.0 |  0.00
Modify  | 0.24865    | 0.24865    | 0.24865    |   0.0 |  0.21
Other   |            | 0.02923    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51924e+06 ave 1.51924e+06 max 1.51924e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519238
Ave neighs/atom = 189.90475
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -58256.747     -58256.747     -58600.936     -58600.936      332.88639      332.88639      45814.28       45814.28      -616.28498     -616.28498    
      5000  -58256.753     -58256.753     -58595.448     -58595.448      327.57333      327.57333      45794.943      45794.943      1646.982       1646.982     
Loop time of 120.965 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.601 hours/ns, 8.267 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.64     | 120.64     | 120.64     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049721   | 0.049721   | 0.049721   |   0.0 |  0.04
Output  | 9.571e-05  | 9.571e-05  | 9.571e-05  |   0.0 |  0.00
Modify  | 0.24936    | 0.24936    | 0.24936    |   0.0 |  0.21
Other   |            | 0.02944    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51907e+06 ave 1.51907e+06 max 1.51907e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519072
Ave neighs/atom = 189.884
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.689712582378, Press = 100.489830586076
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -58256.753     -58256.753     -58595.448     -58595.448      327.57333      327.57333      45794.943      45794.943      1646.982       1646.982     
      6000  -58250.267     -58250.267     -58596.257     -58596.257      334.62863      334.62863      45847.357      45847.357     -3323.8412     -3323.8412    
Loop time of 120.98 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.606 hours/ns, 8.266 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.64     | 120.64     | 120.64     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049661   | 0.049661   | 0.049661   |   0.0 |  0.04
Output  | 9.6651e-05 | 9.6651e-05 | 9.6651e-05 |   0.0 |  0.00
Modify  | 0.25923    | 0.25923    | 0.25923    |   0.0 |  0.21
Other   |            | 0.02947    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51921e+06 ave 1.51921e+06 max 1.51921e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519212
Ave neighs/atom = 189.9015
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.685438628777, Press = -12.2528044886637
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -58250.267     -58250.267     -58596.257     -58596.257      334.62863      334.62863      45847.357      45847.357     -3323.8412     -3323.8412    
      7000  -58260.543     -58260.543     -58597.661     -58597.661      326.04847      326.04847      45763.845      45763.845      4364.9833      4364.9833    
Loop time of 120.999 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.611 hours/ns, 8.265 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.66     | 120.66     | 120.66     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049793   | 0.049793   | 0.049793   |   0.0 |  0.04
Output  | 9.593e-05  | 9.593e-05  | 9.593e-05  |   0.0 |  0.00
Modify  | 0.25944    | 0.25944    | 0.25944    |   0.0 |  0.21
Other   |            | 0.0294     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51894e+06 ave 1.51894e+06 max 1.51894e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1518936
Ave neighs/atom = 189.867
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.069174416864, Press = -34.3918295570987
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -58260.543     -58260.543     -58597.661     -58597.661      326.04847      326.04847      45763.845      45763.845      4364.9833      4364.9833    
      8000  -58248.942     -58248.942     -58599.294     -58599.294      338.8473       338.8473       45828.775      45828.775     -1566.8489     -1566.8489    
Loop time of 120.953 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.598 hours/ns, 8.268 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.61     | 120.61     | 120.61     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049874   | 0.049874   | 0.049874   |   0.0 |  0.04
Output  | 9.8996e-05 | 9.8996e-05 | 9.8996e-05 |   0.0 |  0.00
Modify  | 0.25964    | 0.25964    | 0.25964    |   0.0 |  0.21
Other   |            | 0.02946    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51911e+06 ave 1.51911e+06 max 1.51911e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519106
Ave neighs/atom = 189.88825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.106300745446, Press = 18.9125620789893
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -58248.942     -58248.942     -58599.294     -58599.294      338.8473       338.8473       45828.775      45828.775     -1566.8489     -1566.8489    
      9000  -58259.544     -58259.544     -58602.042     -58602.042      331.25157      331.25157      45810.304      45810.304     -213.7542      -213.7542     
Loop time of 121.02 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.617 hours/ns, 8.263 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.68     | 120.68     | 120.68     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04982    | 0.04982    | 0.04982    |   0.0 |  0.04
Output  | 9.8565e-05 | 9.8565e-05 | 9.8565e-05 |   0.0 |  0.00
Modify  | 0.25955    | 0.25955    | 0.25955    |   0.0 |  0.21
Other   |            | 0.0295     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51907e+06 ave 1.51907e+06 max 1.51907e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519074
Ave neighs/atom = 189.88425
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.06806465574, Press = -14.3839441581561
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -58259.544     -58259.544     -58602.042     -58602.042      331.25157      331.25157      45810.304      45810.304     -213.7542      -213.7542     
     10000  -58252.9       -58252.9       -58598.513     -58598.513      334.26481      334.26481      45803.265      45803.265      783.2455       783.2455     
Loop time of 120.92 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.715 ns/day, 33.589 hours/ns, 8.270 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.58     | 120.58     | 120.58     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049839   | 0.049839   | 0.049839   |   0.0 |  0.04
Output  | 9.6722e-05 | 9.6722e-05 | 9.6722e-05 |   0.0 |  0.00
Modify  | 0.25981    | 0.25981    | 0.25981    |   0.0 |  0.21
Other   |            | 0.02956    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51921e+06 ave 1.51921e+06 max 1.51921e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519206
Ave neighs/atom = 189.90075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.155617306663, Press = 1.1080748692401
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -58252.9       -58252.9       -58598.513     -58598.513      334.26481      334.26481      45803.265      45803.265      783.2455       783.2455     
     11000  -58246.602     -58246.602     -58593.083     -58593.083      335.10327      335.10327      45833.62       45833.62      -1686.2149     -1686.2149    
Loop time of 120.857 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.715 ns/day, 33.571 hours/ns, 8.274 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.52     | 120.52     | 120.52     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049575   | 0.049575   | 0.049575   |   0.0 |  0.04
Output  | 9.9537e-05 | 9.9537e-05 | 9.9537e-05 |   0.0 |  0.00
Modify  | 0.25983    | 0.25983    | 0.25983    |   0.0 |  0.21
Other   |            | 0.02959    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51927e+06 ave 1.51927e+06 max 1.51927e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519272
Ave neighs/atom = 189.909
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.191429518306, Press = -5.30807580595443
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -58246.602     -58246.602     -58593.083     -58593.083      335.10327      335.10327      45833.62       45833.62      -1686.2149     -1686.2149    
     12000  -58256.004     -58256.004     -58600.807     -58600.807      333.48018      333.48018      45764.281      45764.281      4243.7275      4243.7275    
Loop time of 120.867 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.715 ns/day, 33.574 hours/ns, 8.274 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.53     | 120.53     | 120.53     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049617   | 0.049617   | 0.049617   |   0.0 |  0.04
Output  | 0.00010683 | 0.00010683 | 0.00010683 |   0.0 |  0.00
Modify  | 0.2597     | 0.2597     | 0.2597     |   0.0 |  0.21
Other   |            | 0.02946    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51901e+06 ave 1.51901e+06 max 1.51901e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519014
Ave neighs/atom = 189.87675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.376494632772, Press = -8.09988156932287
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -58256.004     -58256.004     -58600.807     -58600.807      333.48018      333.48018      45764.281      45764.281      4243.7275      4243.7275    
     13000  -58243.327     -58243.327     -58593.356     -58593.356      338.53524      338.53524      45839.284      45839.284     -2230.0735     -2230.0735    
Loop time of 120.808 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.715 ns/day, 33.558 hours/ns, 8.278 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.47     | 120.47     | 120.47     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049622   | 0.049622   | 0.049622   |   0.0 |  0.04
Output  | 9.7994e-05 | 9.7994e-05 | 9.7994e-05 |   0.0 |  0.00
Modify  | 0.2595     | 0.2595     | 0.2595     |   0.0 |  0.21
Other   |            | 0.02943    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51934e+06 ave 1.51934e+06 max 1.51934e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519344
Ave neighs/atom = 189.918
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.488443946519, Press = 9.47581782594148
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -58243.327     -58243.327     -58593.356     -58593.356      338.53524      338.53524      45839.284      45839.284     -2230.0735     -2230.0735    
     14000  -58255.99      -58255.99      -58598.51      -58598.51       331.27321      331.27321      45809.689      45809.689      114.63835      114.63835    
Loop time of 120.864 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.715 ns/day, 33.573 hours/ns, 8.274 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.53     | 120.53     | 120.53     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04957    | 0.04957    | 0.04957    |   0.0 |  0.04
Output  | 7.7024e-05 | 7.7024e-05 | 7.7024e-05 |   0.0 |  0.00
Modify  | 0.26003    | 0.26003    | 0.26003    |   0.0 |  0.22
Other   |            | 0.02957    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51904e+06 ave 1.51904e+06 max 1.51904e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519044
Ave neighs/atom = 189.8805
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.524536543038, Press = -7.92271702070187
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -58255.99      -58255.99      -58598.51      -58598.51       331.27321      331.27321      45809.689      45809.689      114.63835      114.63835    
     15000  -58255.924     -58255.924     -58599.393     -58599.393      332.19031      332.19031      45797.688      45797.688      1069.8055      1069.8055    
Loop time of 120.698 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.716 ns/day, 33.527 hours/ns, 8.285 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.36     | 120.36     | 120.36     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049596   | 0.049596   | 0.049596   |   0.0 |  0.04
Output  | 9.609e-05  | 9.609e-05  | 9.609e-05  |   0.0 |  0.00
Modify  | 0.25963    | 0.25963    | 0.25963    |   0.0 |  0.22
Other   |            | 0.02944    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51925e+06 ave 1.51925e+06 max 1.51925e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519246
Ave neighs/atom = 189.90575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.52078858949, Press = 2.52333399674692
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -58255.924     -58255.924     -58599.393     -58599.393      332.19031      332.19031      45797.688      45797.688      1069.8055      1069.8055    
     16000  -58258.59      -58258.59      -58600.163     -58600.163      330.35642      330.35642      45827.198      45827.198     -1689.7683     -1689.7683    
Loop time of 120.715 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.716 ns/day, 33.532 hours/ns, 8.284 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.38     | 120.38     | 120.38     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049748   | 0.049748   | 0.049748   |   0.0 |  0.04
Output  | 0.00010039 | 0.00010039 | 0.00010039 |   0.0 |  0.00
Modify  | 0.25961    | 0.25961    | 0.25961    |   0.0 |  0.22
Other   |            | 0.02937    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51927e+06 ave 1.51927e+06 max 1.51927e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519270
Ave neighs/atom = 189.90875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.344375804891, Press = -3.94298944074819
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -58258.59      -58258.59      -58600.163     -58600.163      330.35642      330.35642      45827.198      45827.198     -1689.7683     -1689.7683    
     17000  -58253.448     -58253.448     -58599.344     -58599.344      334.53766      334.53766      45749.387      45749.387      5792.9058      5792.9058    
Loop time of 120.791 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.715 ns/day, 33.553 hours/ns, 8.279 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.45     | 120.45     | 120.45     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049742   | 0.049742   | 0.049742   |   0.0 |  0.04
Output  | 9.8564e-05 | 9.8564e-05 | 9.8564e-05 |   0.0 |  0.00
Modify  | 0.2595     | 0.2595     | 0.2595     |   0.0 |  0.21
Other   |            | 0.02954    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:   1.5192e+06 ave  1.5192e+06 max  1.5192e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519204
Ave neighs/atom = 189.9005
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.342088236522, Press = -1.97759238399449
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -58253.448     -58253.448     -58599.344     -58599.344      334.53766      334.53766      45749.387      45749.387      5792.9058      5792.9058    
     18000  -58260.393     -58260.393     -58602.889     -58602.889      331.24929      331.24929      45845.321      45845.321     -3769.7934     -3769.7934    
Loop time of 121.092 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.637 hours/ns, 8.258 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.75     | 120.75     | 120.75     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049945   | 0.049945   | 0.049945   |   0.0 |  0.04
Output  | 0.00010103 | 0.00010103 | 0.00010103 |   0.0 |  0.00
Modify  | 0.26014    | 0.26014    | 0.26014    |   0.0 |  0.21
Other   |            | 0.02936    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51933e+06 ave 1.51933e+06 max 1.51933e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519332
Ave neighs/atom = 189.9165
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.240138895733, Press = 4.382135372311
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -58260.393     -58260.393     -58602.889     -58602.889      331.24929      331.24929      45845.321      45845.321     -3769.7934     -3769.7934    
     19000  -58255.815     -58255.815     -58601.213     -58601.213      334.05616      334.05616      45803.61       45803.61       479.31184      479.31184    
Loop time of 120.912 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.715 ns/day, 33.587 hours/ns, 8.270 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.57     | 120.57     | 120.57     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049803   | 0.049803   | 0.049803   |   0.0 |  0.04
Output  | 9.8345e-05 | 9.8345e-05 | 9.8345e-05 |   0.0 |  0.00
Modify  | 0.26007    | 0.26007    | 0.26007    |   0.0 |  0.22
Other   |            | 0.02915    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51912e+06 ave 1.51912e+06 max 1.51912e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519116
Ave neighs/atom = 189.8895
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.1866003282, Press = -5.32261530771782
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -58255.815     -58255.815     -58601.213     -58601.213      334.05616      334.05616      45803.61       45803.61       479.31184      479.31184    
     20000  -58260.26      -58260.26      -58601.446     -58601.446      329.98221      329.98221      45800.937      45800.937      652.57506      652.57506    
Loop time of 121.073 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.631 hours/ns, 8.259 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.73     | 120.73     | 120.73     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049707   | 0.049707   | 0.049707   |   0.0 |  0.04
Output  | 9.3685e-05 | 9.3685e-05 | 9.3685e-05 |   0.0 |  0.00
Modify  | 0.25992    | 0.25992    | 0.25992    |   0.0 |  0.21
Other   |            | 0.02917    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51918e+06 ave 1.51918e+06 max 1.51918e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519180
Ave neighs/atom = 189.8975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.093936195213, Press = 2.73419178076895
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -58260.26      -58260.26      -58601.446     -58601.446      329.98221      329.98221      45800.937      45800.937      652.57506      652.57506    
     21000  -58257.856     -58257.856     -58600.631     -58600.631      331.51869      331.51869      45826.446      45826.446     -1795.1208     -1795.1208    
Loop time of 120.928 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.591 hours/ns, 8.269 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.59     | 120.59     | 120.59     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04964    | 0.04964    | 0.04964    |   0.0 |  0.04
Output  | 0.00010196 | 0.00010196 | 0.00010196 |   0.0 |  0.00
Modify  | 0.25928    | 0.25928    | 0.25928    |   0.0 |  0.21
Other   |            | 0.02919    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51923e+06 ave 1.51923e+06 max 1.51923e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519228
Ave neighs/atom = 189.9035
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.145871425068, Press = -3.27452824049523
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -58257.856     -58257.856     -58600.631     -58600.631      331.51869      331.51869      45826.446      45826.446     -1795.1208     -1795.1208    
     22000  -58250.835     -58250.835     -58598.047     -58598.047      335.81052      335.81052      45764.535      45764.535      4430.5711      4430.5711    
Loop time of 120.943 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.595 hours/ns, 8.268 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.61     | 120.61     | 120.61     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049751   | 0.049751   | 0.049751   |   0.0 |  0.04
Output  | 9.7563e-05 | 9.7563e-05 | 9.7563e-05 |   0.0 |  0.00
Modify  | 0.25871    | 0.25871    | 0.25871    |   0.0 |  0.21
Other   |            | 0.02913    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51915e+06 ave 1.51915e+06 max 1.51915e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519148
Ave neighs/atom = 189.8935
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.182327298147, Press = 1.35795269571486
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -58250.835     -58250.835     -58598.047     -58598.047      335.81052      335.81052      45764.535      45764.535      4430.5711      4430.5711    
     23000  -58258.119     -58258.119     -58600.495     -58600.495      331.1333       331.1333       45862.68       45862.68      -5111.187      -5111.187     
Loop time of 120.757 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.715 ns/day, 33.544 hours/ns, 8.281 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.42     | 120.42     | 120.42     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049687   | 0.049687   | 0.049687   |   0.0 |  0.04
Output  | 0.00010084 | 0.00010084 | 0.00010084 |   0.0 |  0.00
Modify  | 0.25895    | 0.25895    | 0.25895    |   0.0 |  0.21
Other   |            | 0.02911    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51922e+06 ave 1.51922e+06 max 1.51922e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519216
Ave neighs/atom = 189.902
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.175628978967, Press = 2.2045462778034
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -58258.119     -58258.119     -58600.495     -58600.495      331.1333       331.1333       45862.68       45862.68      -5111.187      -5111.187     
     24000  -58255.875     -58255.875     -58599.618     -58599.618      332.45573      332.45573      45791.974      45791.974      1596.2375      1596.2375    
Loop time of 120.739 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.716 ns/day, 33.539 hours/ns, 8.282 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.4      | 120.4      | 120.4      |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049836   | 0.049836   | 0.049836   |   0.0 |  0.04
Output  | 0.00010069 | 0.00010069 | 0.00010069 |   0.0 |  0.00
Modify  | 0.25897    | 0.25897    | 0.25897    |   0.0 |  0.21
Other   |            | 0.02909    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:   1.5191e+06 ave  1.5191e+06 max  1.5191e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519104
Ave neighs/atom = 189.888
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.087534694208, Press = -2.63492848958743
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -58255.875     -58255.875     -58599.618     -58599.618      332.45573      332.45573      45791.974      45791.974      1596.2375      1596.2375    
     25000  -58258.696     -58258.696     -58601.12      -58601.12       331.17913      331.17913      45810.248      45810.248     -191.71766     -191.71766    
Loop time of 120.883 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.715 ns/day, 33.578 hours/ns, 8.272 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.54     | 120.54     | 120.54     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050027   | 0.050027   | 0.050027   |   0.0 |  0.04
Output  | 9.9797e-05 | 9.9797e-05 | 9.9797e-05 |   0.0 |  0.00
Modify  | 0.25912    | 0.25912    | 0.25912    |   0.0 |  0.21
Other   |            | 0.02904    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51923e+06 ave 1.51923e+06 max 1.51923e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519234
Ave neighs/atom = 189.90425
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.098208453326, Press = 2.6149006362077
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -58258.696     -58258.696     -58601.12      -58601.12       331.17913      331.17913      45810.248      45810.248     -191.71766     -191.71766    
     26000  -58253.053     -58253.053     -58598.576     -58598.576      334.17654      334.17654      45822.632      45822.632     -1166.8918     -1166.8918    
Loop time of 120.878 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.715 ns/day, 33.577 hours/ns, 8.273 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.54     | 120.54     | 120.54     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049936   | 0.049936   | 0.049936   |   0.0 |  0.04
Output  | 9.7293e-05 | 9.7293e-05 | 9.7293e-05 |   0.0 |  0.00
Modify  | 0.25903    | 0.25903    | 0.25903    |   0.0 |  0.21
Other   |            | 0.02901    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51924e+06 ave 1.51924e+06 max 1.51924e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519244
Ave neighs/atom = 189.9055
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.105499244984, Press = -3.19728604623391
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -58253.053     -58253.053     -58598.576     -58598.576      334.17654      334.17654      45822.632      45822.632     -1166.8918     -1166.8918    
     27000  -58254.886     -58254.886     -58600.245     -58600.245      334.01857      334.01857      45777.212      45777.212      2987.5342      2987.5342    
Loop time of 120.705 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.716 ns/day, 33.529 hours/ns, 8.285 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.37     | 120.37     | 120.37     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049686   | 0.049686   | 0.049686   |   0.0 |  0.04
Output  | 9.9567e-05 | 9.9567e-05 | 9.9567e-05 |   0.0 |  0.00
Modify  | 0.2589     | 0.2589     | 0.2589     |   0.0 |  0.21
Other   |            | 0.02897    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51921e+06 ave 1.51921e+06 max 1.51921e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519212
Ave neighs/atom = 189.9015
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.10083338762, Press = 2.59674856772253
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -58254.886     -58254.886     -58600.245     -58600.245      334.01857      334.01857      45777.212      45777.212      2987.5342      2987.5342    
     28000  -58267.139     -58267.139     -58600.874     -58600.874      322.77587      322.77587      45866.171      45866.171     -5867.6612     -5867.6612    
Loop time of 120.891 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.715 ns/day, 33.581 hours/ns, 8.272 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.55     | 120.55     | 120.55     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049682   | 0.049682   | 0.049682   |   0.0 |  0.04
Output  | 0.00010069 | 0.00010069 | 0.00010069 |   0.0 |  0.00
Modify  | 0.2591     | 0.2591     | 0.2591     |   0.0 |  0.21
Other   |            | 0.02905    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51924e+06 ave 1.51924e+06 max 1.51924e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519238
Ave neighs/atom = 189.90475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.078123814422, Press = -0.960114334445292
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -58267.139     -58267.139     -58600.874     -58600.874      322.77587      322.77587      45866.171      45866.171     -5867.6612     -5867.6612    
     29000  -58252.086     -58252.086     -58598.715     -58598.715      335.24629      335.24629      45781.486      45781.486      2749.8482      2749.8482    
Loop time of 121.001 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.611 hours/ns, 8.264 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.66     | 120.66     | 120.66     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049752   | 0.049752   | 0.049752   |   0.0 |  0.04
Output  | 9.8475e-05 | 9.8475e-05 | 9.8475e-05 |   0.0 |  0.00
Modify  | 0.25882    | 0.25882    | 0.25882    |   0.0 |  0.21
Other   |            | 0.02904    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51891e+06 ave 1.51891e+06 max 1.51891e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1518914
Ave neighs/atom = 189.86425
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.037477969996, Press = -1.62219644707294
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -58252.086     -58252.086     -58598.715     -58598.715      335.24629      335.24629      45781.486      45781.486      2749.8482      2749.8482    
     30000  -58262.003     -58262.003     -58606.164     -58606.164      332.86032      332.86032      45816.216      45816.216     -1186.8363     -1186.8363    
Loop time of 120.975 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.604 hours/ns, 8.266 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.64     | 120.64     | 120.64     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05005    | 0.05005    | 0.05005    |   0.0 |  0.04
Output  | 9.588e-05  | 9.588e-05  | 9.588e-05  |   0.0 |  0.00
Modify  | 0.25919    | 0.25919    | 0.25919    |   0.0 |  0.21
Other   |            | 0.02904    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51921e+06 ave 1.51921e+06 max 1.51921e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519210
Ave neighs/atom = 189.90125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.991059357767, Press = 1.29429792440794
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -58262.003     -58262.003     -58606.164     -58606.164      332.86032      332.86032      45816.216      45816.216     -1186.8363     -1186.8363    
     31000  -58257.064     -58257.064     -58602.899     -58602.899      334.47823      334.47823      45806.089      45806.089     -7.5689911     -7.5689911    
Loop time of 120.997 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.610 hours/ns, 8.265 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.66     | 120.66     | 120.66     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049847   | 0.049847   | 0.049847   |   0.0 |  0.04
Output  | 0.00010012 | 0.00010012 | 0.00010012 |   0.0 |  0.00
Modify  | 0.25908    | 0.25908    | 0.25908    |   0.0 |  0.21
Other   |            | 0.02905    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51929e+06 ave 1.51929e+06 max 1.51929e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519288
Ave neighs/atom = 189.911
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.00457175901, Press = -1.69591702102395
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -58257.064     -58257.064     -58602.899     -58602.899      334.47823      334.47823      45806.089      45806.089     -7.5689911     -7.5689911    
     32000  -58246.491     -58246.491     -58597.846     -58597.846      339.81743      339.81743      45804.397      45804.397      782.45037      782.45037    
Loop time of 121.067 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.630 hours/ns, 8.260 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.73     | 120.73     | 120.73     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04975    | 0.04975    | 0.04975    |   0.0 |  0.04
Output  | 9.8965e-05 | 9.8965e-05 | 9.8965e-05 |   0.0 |  0.00
Modify  | 0.2597     | 0.2597     | 0.2597     |   0.0 |  0.21
Other   |            | 0.02921    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:   1.5191e+06 ave  1.5191e+06 max  1.5191e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519100
Ave neighs/atom = 189.8875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.043053114133, Press = 2.12482060397473
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -58246.491     -58246.491     -58597.846     -58597.846      339.81743      339.81743      45804.397      45804.397      782.45037      782.45037    
     33000  -58256.655     -58256.655     -58597.223     -58597.223      329.38489      329.38489      45851.474      45851.474     -4023.0008     -4023.0008    
Loop time of 120.986 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.607 hours/ns, 8.265 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.65     | 120.65     | 120.65     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04984    | 0.04984    | 0.04984    |   0.0 |  0.04
Output  | 0.00010331 | 0.00010331 | 0.00010331 |   0.0 |  0.00
Modify  | 0.2594     | 0.2594     | 0.2594     |   0.0 |  0.21
Other   |            | 0.02903    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51912e+06 ave 1.51912e+06 max 1.51912e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519124
Ave neighs/atom = 189.8905
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.090009607866, Press = -2.58450077261681
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -58256.655     -58256.655     -58597.223     -58597.223      329.38489      329.38489      45851.474      45851.474     -4023.0008     -4023.0008    
     34000  -58258.539     -58258.539     -58601.428     -58601.428      331.62927      331.62927      45761.996      45761.996      4462.9987      4462.9987    
Loop time of 121.053 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.626 hours/ns, 8.261 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.71     | 120.71     | 120.71     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049723   | 0.049723   | 0.049723   |   0.0 |  0.04
Output  | 9.8304e-05 | 9.8304e-05 | 9.8304e-05 |   0.0 |  0.00
Modify  | 0.25942    | 0.25942    | 0.25942    |   0.0 |  0.21
Other   |            | 0.02906    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51894e+06 ave 1.51894e+06 max 1.51894e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1518938
Ave neighs/atom = 189.86725
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.120255960288, Press = 0.454076823923268
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -58258.539     -58258.539     -58601.428     -58601.428      331.62927      331.62927      45761.996      45761.996      4462.9987      4462.9987    
     35000  -58253.41      -58253.41      -58600.608     -58600.608      335.79648      335.79648      45839.82       45839.82      -2947.5379     -2947.5379    
Loop time of 121.2 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.713 ns/day, 33.667 hours/ns, 8.251 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.86     | 120.86     | 120.86     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049774   | 0.049774   | 0.049774   |   0.0 |  0.04
Output  | 0.000101   | 0.000101   | 0.000101   |   0.0 |  0.00
Modify  | 0.25935    | 0.25935    | 0.25935    |   0.0 |  0.21
Other   |            | 0.02906    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51937e+06 ave 1.51937e+06 max 1.51937e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519366
Ave neighs/atom = 189.92075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.094926101571, Press = 1.14398874380851
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -58253.41      -58253.41      -58600.608     -58600.608      335.79648      335.79648      45839.82       45839.82      -2947.5379     -2947.5379    
     36000  -58261.686     -58261.686     -58603.146     -58603.146      330.24697      330.24697      45791.913      45791.913      1364.3077      1364.3077    
Loop time of 121.043 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.623 hours/ns, 8.262 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.7      | 120.7      | 120.7      |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050074   | 0.050074   | 0.050074   |   0.0 |  0.04
Output  | 9.9056e-05 | 9.9056e-05 | 9.9056e-05 |   0.0 |  0.00
Modify  | 0.25981    | 0.25981    | 0.25981    |   0.0 |  0.21
Other   |            | 0.02909    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51916e+06 ave 1.51916e+06 max 1.51916e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519160
Ave neighs/atom = 189.895
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.047843803188, Press = -1.56188082156925
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -58261.686     -58261.686     -58603.146     -58603.146      330.24697      330.24697      45791.913      45791.913      1364.3077      1364.3077    
     37000  -58254.976     -58254.976     -58599.444     -58599.444      333.15692      333.15692      45806.342      45806.342      172.1464       172.1464     
Loop time of 120.949 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.597 hours/ns, 8.268 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.61     | 120.61     | 120.61     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050041   | 0.050041   | 0.050041   |   0.0 |  0.04
Output  | 9.8595e-05 | 9.8595e-05 | 9.8595e-05 |   0.0 |  0.00
Modify  | 0.26014    | 0.26014    | 0.26014    |   0.0 |  0.22
Other   |            | 0.02914    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51924e+06 ave 1.51924e+06 max 1.51924e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519240
Ave neighs/atom = 189.905
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.028933786014, Press = 2.01420789863614
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -58254.976     -58254.976     -58599.444     -58599.444      333.15692      333.15692      45806.342      45806.342      172.1464       172.1464     
     38000  -58248.676     -58248.676     -58594.458     -58594.458      334.42803      334.42803      45823.71       45823.71      -874.41407     -874.41407    
Loop time of 123.08 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.702 ns/day, 34.189 hours/ns, 8.125 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.72     | 122.72     | 122.72     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051755   | 0.051755   | 0.051755   |   0.0 |  0.04
Output  | 0.00017188 | 0.00017188 | 0.00017188 |   0.0 |  0.00
Modify  | 0.27276    | 0.27276    | 0.27276    |   0.0 |  0.22
Other   |            | 0.03586    |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51911e+06 ave 1.51911e+06 max 1.51911e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519114
Ave neighs/atom = 189.88925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.029208120582, Press = -0.948819084309297
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     38000  -58248.676     -58248.676     -58594.458     -58594.458      334.42803      334.42803      45823.71       45823.71      -874.41407     -874.41407    
     39000  -58255.176     -58255.176     -58597.494     -58597.494      331.07703      331.07703      45800.262      45800.262      1022.4628      1022.4628    
Loop time of 120.945 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.596 hours/ns, 8.268 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.6      | 120.6      | 120.6      |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050292   | 0.050292   | 0.050292   |   0.0 |  0.04
Output  | 9.7584e-05 | 9.7584e-05 | 9.7584e-05 |   0.0 |  0.00
Modify  | 0.26098    | 0.26098    | 0.26098    |   0.0 |  0.22
Other   |            | 0.02985    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51902e+06 ave 1.51902e+06 max 1.51902e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519016
Ave neighs/atom = 189.877
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.053557434737, Press = 0.472107769919942
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     39000  -58255.176     -58255.176     -58597.494     -58597.494      331.07703      331.07703      45800.262      45800.262      1022.4628      1022.4628    
     40000  -58255.869     -58255.869     -58598.694     -58598.694      331.56763      331.56763      45812.568      45812.568     -392.20703     -392.20703    
Loop time of 121.369 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.712 ns/day, 33.714 hours/ns, 8.239 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.03     | 121.03     | 121.03     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050157   | 0.050157   | 0.050157   |   0.0 |  0.04
Output  | 9.9877e-05 | 9.9877e-05 | 9.9877e-05 |   0.0 |  0.00
Modify  | 0.26046    | 0.26046    | 0.26046    |   0.0 |  0.21
Other   |            | 0.02947    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51914e+06 ave 1.51914e+06 max 1.51914e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519142
Ave neighs/atom = 189.89275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.103140138618, Press = 0.295793188109082
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     40000  -58255.869     -58255.869     -58598.694     -58598.694      331.56763      331.56763      45812.568      45812.568     -392.20703     -392.20703    
     41000  -58249.211     -58249.211     -58599.923     -58599.923      339.19576      339.19576      45811.555      45811.555     -44.970682     -44.970682    
Loop time of 120.988 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.608 hours/ns, 8.265 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.65     | 120.65     | 120.65     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050334   | 0.050334   | 0.050334   |   0.0 |  0.04
Output  | 9.9647e-05 | 9.9647e-05 | 9.9647e-05 |   0.0 |  0.00
Modify  | 0.25999    | 0.25999    | 0.25999    |   0.0 |  0.21
Other   |            | 0.02953    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51915e+06 ave 1.51915e+06 max 1.51915e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519150
Ave neighs/atom = 189.89375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.115364177291, Press = -0.317768464342838
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     41000  -58249.211     -58249.211     -58599.923     -58599.923      339.19576      339.19576      45811.555      45811.555     -44.970682     -44.970682    
     42000  -58256.954     -58256.954     -58597.618     -58597.618      329.47692      329.47692      45798.182      45798.182      1155.2771      1155.2771    
Loop time of 121.184 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.713 ns/day, 33.662 hours/ns, 8.252 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.84     | 120.84     | 120.84     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050566   | 0.050566   | 0.050566   |   0.0 |  0.04
Output  | 9.8024e-05 | 9.8024e-05 | 9.8024e-05 |   0.0 |  0.00
Modify  | 0.26041    | 0.26041    | 0.26041    |   0.0 |  0.21
Other   |            | 0.02953    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:   1.5191e+06 ave  1.5191e+06 max  1.5191e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519102
Ave neighs/atom = 189.88775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.097238066284, Press = 0.89450840246104
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     42000  -58256.954     -58256.954     -58597.618     -58597.618      329.47692      329.47692      45798.182      45798.182      1155.2771      1155.2771    
     43000  -58248.942     -58248.942     -58595.09      -58595.09       334.78128      334.78128      45838.649      45838.649     -2208.1743     -2208.1743    
Loop time of 121.191 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.713 ns/day, 33.664 hours/ns, 8.251 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.85     | 120.85     | 120.85     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05018    | 0.05018    | 0.05018    |   0.0 |  0.04
Output  | 9.4998e-05 | 9.4998e-05 | 9.4998e-05 |   0.0 |  0.00
Modify  | 0.26001    | 0.26001    | 0.26001    |   0.0 |  0.21
Other   |            | 0.02954    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51926e+06 ave 1.51926e+06 max 1.51926e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519262
Ave neighs/atom = 189.90775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.094137186555, Press = -0.743716230175363
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     43000  -58248.942     -58248.942     -58595.09      -58595.09       334.78128      334.78128      45838.649      45838.649     -2208.1743     -2208.1743    
     44000  -58255.06      -58255.06      -58602.738     -58602.738      336.26135      336.26135      45771.843      45771.843      3401.5947      3401.5947    
Loop time of 120.937 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.594 hours/ns, 8.269 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.6      | 120.6      | 120.6      |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049595   | 0.049595   | 0.049595   |   0.0 |  0.04
Output  | 9.3305e-05 | 9.3305e-05 | 9.3305e-05 |   0.0 |  0.00
Modify  | 0.257      | 0.257      | 0.257      |   0.0 |  0.21
Other   |            | 0.02791    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51909e+06 ave 1.51909e+06 max 1.51909e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519088
Ave neighs/atom = 189.886
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.119749393262, Press = -0.263944050314065
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     44000  -58255.06      -58255.06      -58602.738     -58602.738      336.26135      336.26135      45771.843      45771.843      3401.5947      3401.5947    
     45000  -58251.136     -58251.136     -58597.397     -58597.397      334.89084      334.89084      45847.511      45847.511     -3382.2894     -3382.2894    
Loop time of 120.992 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.609 hours/ns, 8.265 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.66     | 120.66     | 120.66     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049558   | 0.049558   | 0.049558   |   0.0 |  0.04
Output  | 9.8955e-05 | 9.8955e-05 | 9.8955e-05 |   0.0 |  0.00
Modify  | 0.25692    | 0.25692    | 0.25692    |   0.0 |  0.21
Other   |            | 0.02746    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51934e+06 ave 1.51934e+06 max 1.51934e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519340
Ave neighs/atom = 189.9175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.137003355666, Press = 1.55559529745534
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     45000  -58251.136     -58251.136     -58597.397     -58597.397      334.89084      334.89084      45847.511      45847.511     -3382.2894     -3382.2894    
     46000  -58258.478     -58258.478     -58600.067     -58600.067      330.3725       330.3725       45799.768      45799.768      816.93918      816.93918    
Loop time of 121.099 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.713 ns/day, 33.639 hours/ns, 8.258 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.76     | 120.76     | 120.76     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049412   | 0.049412   | 0.049412   |   0.0 |  0.04
Output  | 9.5349e-05 | 9.5349e-05 | 9.5349e-05 |   0.0 |  0.00
Modify  | 0.25695    | 0.25695    | 0.25695    |   0.0 |  0.21
Other   |            | 0.02748    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51904e+06 ave 1.51904e+06 max 1.51904e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519038
Ave neighs/atom = 189.87975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.133066208319, Press = -1.29200495929981
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     46000  -58258.478     -58258.478     -58600.067     -58600.067      330.3725       330.3725       45799.768      45799.768      816.93918      816.93918    
     47000  -58259.566     -58259.566     -58600.946     -58600.946      330.1699       330.1699       45802.613      45802.613      445.72371      445.72371    
Loop time of 121.061 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.628 hours/ns, 8.260 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.73     | 120.73     | 120.73     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049572   | 0.049572   | 0.049572   |   0.0 |  0.04
Output  | 9.5309e-05 | 9.5309e-05 | 9.5309e-05 |   0.0 |  0.00
Modify  | 0.25739    | 0.25739    | 0.25739    |   0.0 |  0.21
Other   |            | 0.02749    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51912e+06 ave 1.51912e+06 max 1.51912e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519122
Ave neighs/atom = 189.89025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.139742393917, Press = 0.590685279689724
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     47000  -58259.566     -58259.566     -58600.946     -58600.946      330.1699       330.1699       45802.613      45802.613      445.72371      445.72371    
     48000  -58251.536     -58251.536     -58596.538     -58596.538      333.67314      333.67314      45822.418      45822.418     -965.38193     -965.38193    
Loop time of 121.087 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.635 hours/ns, 8.259 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.75     | 120.75     | 120.75     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04986    | 0.04986    | 0.04986    |   0.0 |  0.04
Output  | 9.559e-05  | 9.559e-05  | 9.559e-05  |   0.0 |  0.00
Modify  | 0.25787    | 0.25787    | 0.25787    |   0.0 |  0.21
Other   |            | 0.02757    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51919e+06 ave 1.51919e+06 max 1.51919e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519188
Ave neighs/atom = 189.8985
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.1222804712, Press = -0.595821920318083
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     48000  -58251.536     -58251.536     -58596.538     -58596.538      333.67314      333.67314      45822.418      45822.418     -965.38193     -965.38193    
     49000  -58258.926     -58258.926     -58601.463     -58601.463      331.28944      331.28944      45787.314      45787.314      2044.2391      2044.2391    
Loop time of 121.391 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.712 ns/day, 33.720 hours/ns, 8.238 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.04     | 121.04     | 121.04     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051532   | 0.051532   | 0.051532   |   0.0 |  0.04
Output  | 8.8225e-05 | 8.8225e-05 | 8.8225e-05 |   0.0 |  0.00
Modify  | 0.2639     | 0.2639     | 0.2639     |   0.0 |  0.22
Other   |            | 0.03119    |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51922e+06 ave 1.51922e+06 max 1.51922e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519220
Ave neighs/atom = 189.9025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.087024299784, Press = 0.219852744365701
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     49000  -58258.926     -58258.926     -58601.463     -58601.463      331.28944      331.28944      45787.314      45787.314      2044.2391      2044.2391    
     50000  -58253.214     -58253.214     -58598.57      -58598.57       334.01565      334.01565      45845.023      45845.023     -3256.2178     -3256.2178    
Loop time of 121.804 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.709 ns/day, 33.834 hours/ns, 8.210 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.45     | 121.45     | 121.45     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052381   | 0.052381   | 0.052381   |   0.0 |  0.04
Output  | 8.6462e-05 | 8.6462e-05 | 8.6462e-05 |   0.0 |  0.00
Modify  | 0.26666    | 0.26666    | 0.26666    |   0.0 |  0.22
Other   |            | 0.03262    |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51926e+06 ave 1.51926e+06 max 1.51926e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519262
Ave neighs/atom = 189.90775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.088103490339, Press = 0.410386618403388
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     50000  -58253.214     -58253.214     -58598.57      -58598.57       334.01565      334.01565      45845.023      45845.023     -3256.2178     -3256.2178    
     51000  -58244.897     -58244.897     -58590.376     -58590.376      334.13526      334.13526      45794.35       45794.35       2280.9823      2280.9823    
Loop time of 121.668 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.710 ns/day, 33.797 hours/ns, 8.219 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.32     | 121.32     | 121.32     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051366   | 0.051366   | 0.051366   |   0.0 |  0.04
Output  | 8.8546e-05 | 8.8546e-05 | 8.8546e-05 |   0.0 |  0.00
Modify  | 0.26439    | 0.26439    | 0.26439    |   0.0 |  0.22
Other   |            | 0.03418    |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51908e+06 ave 1.51908e+06 max 1.51908e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519084
Ave neighs/atom = 189.8855
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.096069037422, Press = -1.76143700390947
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     51000  -58244.897     -58244.897     -58590.376     -58590.376      334.13526      334.13526      45794.35       45794.35       2280.9823      2280.9823    
     52000  -58256.266     -58256.266     -58600.296     -58600.296      332.73306      332.73306      45808.261      45808.261      60.333987      60.333987    
Loop time of 121.729 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.710 ns/day, 33.814 hours/ns, 8.215 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.38     | 121.38     | 121.38     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051927   | 0.051927   | 0.051927   |   0.0 |  0.04
Output  | 8.8346e-05 | 8.8346e-05 | 8.8346e-05 |   0.0 |  0.00
Modify  | 0.26479    | 0.26479    | 0.26479    |   0.0 |  0.22
Other   |            | 0.03268    |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51918e+06 ave 1.51918e+06 max 1.51918e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519176
Ave neighs/atom = 189.897
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.120480005902, Press = 1.63201872056232
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     52000  -58256.266     -58256.266     -58600.296     -58600.296      332.73306      332.73306      45808.261      45808.261      60.333987      60.333987    
     53000  -58247.266     -58247.266     -58592.757     -58592.757      334.14652      334.14652      45828.047      45828.047     -1088.8009     -1088.8009    
Loop time of 121.006 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.613 hours/ns, 8.264 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.67     | 120.67     | 120.67     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049661   | 0.049661   | 0.049661   |   0.0 |  0.04
Output  | 7.6123e-05 | 7.6123e-05 | 7.6123e-05 |   0.0 |  0.00
Modify  | 0.25877    | 0.25877    | 0.25877    |   0.0 |  0.21
Other   |            | 0.02798    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51917e+06 ave 1.51917e+06 max 1.51917e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519172
Ave neighs/atom = 189.8965
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.146123856394, Press = -1.13713124375063
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     53000  -58247.266     -58247.266     -58592.757     -58592.757      334.14652      334.14652      45828.047      45828.047     -1088.8009     -1088.8009    
     54000  -58258.75      -58258.75      -58605.207     -58605.207      335.08009      335.08009      45787.828      45787.828      1764.7378      1764.7378    
Loop time of 122.061 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.708 ns/day, 33.906 hours/ns, 8.193 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.71     | 121.71     | 121.71     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050827   | 0.050827   | 0.050827   |   0.0 |  0.04
Output  | 8.2164e-05 | 8.2164e-05 | 8.2164e-05 |   0.0 |  0.00
Modify  | 0.26389    | 0.26389    | 0.26389    |   0.0 |  0.22
Other   |            | 0.03173    |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51904e+06 ave 1.51904e+06 max 1.51904e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519044
Ave neighs/atom = 189.8805
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.158628713769, Press = 0.538954332025624
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     54000  -58258.75      -58258.75      -58605.207     -58605.207      335.08009      335.08009      45787.828      45787.828      1764.7378      1764.7378    
     55000  -58251.533     -58251.533     -58597.44      -58597.44       334.5489       334.5489       45825.64       45825.64      -1340.1012     -1340.1012    
Loop time of 121.261 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.713 ns/day, 33.684 hours/ns, 8.247 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.92     | 120.92     | 120.92     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050001   | 0.050001   | 0.050001   |   0.0 |  0.04
Output  | 9.036e-05  | 9.036e-05  | 9.036e-05  |   0.0 |  0.00
Modify  | 0.26027    | 0.26027    | 0.26027    |   0.0 |  0.21
Other   |            | 0.02956    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51924e+06 ave 1.51924e+06 max 1.51924e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519244
Ave neighs/atom = 189.9055
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
45809.892542687

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0