# 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 3.556477725505829*${_u_distance}
variable latticeconst_converted equal 3.556477725505829*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55647772550583
Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.564777 35.564777 35.564777)
  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 (35.564777 35.564777 35.564777)
  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_JeongLee_2020_PdC__MO_068985622065_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 44984.2287627534    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2287627534/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2287627534/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2287627534/(1*1*${_u_distance})
variable      V0_metal equal 44984.2287627534/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2287627534*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2287627534 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_068985622065_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         44984.229      44984.229      8178.8871      8178.8871    
      1000  -58240.634     -58240.634     -58588.032     -58588.032      335.98986      335.98986      45367.729      45367.729     -2906.6492     -2906.6492    
Loop time of 111.94 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.772 ns/day, 31.094 hours/ns, 8.933 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.62     | 111.62     | 111.62     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05051    | 0.05051    | 0.05051    |   0.0 |  0.05
Output  | 0.00019031 | 0.00019031 | 0.00019031 |   0.0 |  0.00
Modify  | 0.24364    | 0.24364    | 0.24364    |   0.0 |  0.22
Other   |            | 0.02988    |            |       |  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 = 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) = 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  -58240.634     -58240.634     -58588.032     -58588.032      335.98986      335.98986      45367.729      45367.729     -2906.6492     -2906.6492    
      2000  -58276.244     -58276.244     -58612.185     -58612.185      324.91023      324.91023      45311.937      45311.937      534.92266      534.92266    
Loop time of 139.357 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.620 ns/day, 38.710 hours/ns, 7.176 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    | 139.04     | 139.04     | 139.04     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049706   | 0.049706   | 0.049706   |   0.0 |  0.04
Output  | 0.0001138  | 0.0001138  | 0.0001138  |   0.0 |  0.00
Modify  | 0.24272    | 0.24272    | 0.24272    |   0.0 |  0.17
Other   |            | 0.02958    |            |       |  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:  1.51961e+06 ave 1.51961e+06 max 1.51961e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519606
Ave neighs/atom = 189.95075
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 = 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) = 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  -58276.244     -58276.244     -58612.185     -58612.185      324.91023      324.91023      45311.937      45311.937      534.92266      534.92266    
      3000  -58261.263     -58261.263     -58607.001     -58607.001      334.38461      334.38461      45318.348      45318.348      541.61002      541.61002    
Loop time of 139.664 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.619 ns/day, 38.795 hours/ns, 7.160 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    | 139.34     | 139.34     | 139.34     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049875   | 0.049875   | 0.049875   |   0.0 |  0.04
Output  | 0.00012024 | 0.00012024 | 0.00012024 |   0.0 |  0.00
Modify  | 0.24304    | 0.24304    | 0.24304    |   0.0 |  0.17
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:  1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519750
Ave neighs/atom = 189.96875
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 = 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) = 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  -58261.263     -58261.263     -58607.001     -58607.001      334.38461      334.38461      45318.348      45318.348      541.61002      541.61002    
      4000  -58264.441     -58264.441     -58609.873     -58609.873      334.08967      334.08967      45332.215      45332.215     -888.7274      -888.7274     
Loop time of 139.715 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.618 ns/day, 38.810 hours/ns, 7.157 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    | 139.39     | 139.39     | 139.39     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049887   | 0.049887   | 0.049887   |   0.0 |  0.04
Output  | 0.00011744 | 0.00011744 | 0.00011744 |   0.0 |  0.00
Modify  | 0.24268    | 0.24268    | 0.24268    |   0.0 |  0.17
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:  1.51976e+06 ave 1.51976e+06 max 1.51976e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519760
Ave neighs/atom = 189.97
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 = 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) = 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  -58264.441     -58264.441     -58609.873     -58609.873      334.08967      334.08967      45332.215      45332.215     -888.7274      -888.7274     
      5000  -58269.842     -58269.842     -58606.455     -58606.455      325.55965      325.55965      45299.414      45299.414      2190.736       2190.736     
Loop time of 139.687 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.619 ns/day, 38.802 hours/ns, 7.159 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    | 139.36     | 139.36     | 139.36     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049878   | 0.049878   | 0.049878   |   0.0 |  0.04
Output  | 8.9389e-05 | 8.9389e-05 | 8.9389e-05 |   0.0 |  0.00
Modify  | 0.24362    | 0.24362    | 0.24362    |   0.0 |  0.17
Other   |            | 0.02968    |            |       |  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:  1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519746
Ave neighs/atom = 189.96825
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 = 332.327055146559, Press = -479.944893168107
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 = 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) = 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  -58269.842     -58269.842     -58606.455     -58606.455      325.55965      325.55965      45299.414      45299.414      2190.736       2190.736     
      6000  -58259.022     -58259.022     -58605.632     -58605.632      335.22848      335.22848      45349.425      45349.425     -2325.094      -2325.094     
Loop time of 139.876 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.618 ns/day, 38.855 hours/ns, 7.149 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    | 139.54     | 139.54     | 139.54     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049769   | 0.049769   | 0.049769   |   0.0 |  0.04
Output  | 9.577e-05  | 9.577e-05  | 9.577e-05  |   0.0 |  0.00
Modify  | 0.25249    | 0.25249    | 0.25249    |   0.0 |  0.18
Other   |            | 0.02941    |            |       |  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:  1.51971e+06 ave 1.51971e+06 max 1.51971e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519712
Ave neighs/atom = 189.964
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 = 332.727259597483, Press = 38.6710652440862
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 = 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) = 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  -58259.022     -58259.022     -58605.632     -58605.632      335.22848      335.22848      45349.425      45349.425     -2325.094      -2325.094     
      7000  -58271.616     -58271.616     -58615.125     -58615.125      332.22869      332.22869      45325.297      45325.297     -755.12618     -755.12618    
Loop time of 139.849 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.618 ns/day, 38.847 hours/ns, 7.151 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    | 139.52     | 139.52     | 139.52     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049946   | 0.049946   | 0.049946   |   0.0 |  0.04
Output  | 9.1533e-05 | 9.1533e-05 | 9.1533e-05 |   0.0 |  0.00
Modify  | 0.25268    | 0.25268    | 0.25268    |   0.0 |  0.18
Other   |            | 0.02942    |            |       |  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:  1.51974e+06 ave 1.51974e+06 max 1.51974e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519738
Ave neighs/atom = 189.96725
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 = 332.958604971869, Press = -70.2980702355674
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 = 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) = 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  -58271.616     -58271.616     -58615.125     -58615.125      332.22869      332.22869      45325.297      45325.297     -755.12618     -755.12618    
      8000  -58260.677     -58260.677     -58608.289     -58608.289      336.19796      336.19796      45304.332      45304.332      1835.3052      1835.3052    
Loop time of 139.819 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.618 ns/day, 38.839 hours/ns, 7.152 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    | 139.49     | 139.49     | 139.49     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049901   | 0.049901   | 0.049901   |   0.0 |  0.04
Output  | 9.3657e-05 | 9.3657e-05 | 9.3657e-05 |   0.0 |  0.00
Modify  | 0.25221    | 0.25221    | 0.25221    |   0.0 |  0.18
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:  1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519746
Ave neighs/atom = 189.96825
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 = 333.100581853713, Press = 2.94328906107735
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 = 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) = 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  -58260.677     -58260.677     -58608.289     -58608.289      336.19796      336.19796      45304.332      45304.332      1835.3052      1835.3052    
      9000  -58267.311     -58267.311     -58613.35      -58613.35       334.67654      334.67654      45335.777      45335.777     -1649.3805     -1649.3805    
Loop time of 139.953 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.876 hours/ns, 7.145 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    | 139.62     | 139.62     | 139.62     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049803   | 0.049803   | 0.049803   |   0.0 |  0.04
Output  | 8.963e-05  | 8.963e-05  | 8.963e-05  |   0.0 |  0.00
Modify  | 0.25259    | 0.25259    | 0.25259    |   0.0 |  0.18
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:  1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519752
Ave neighs/atom = 189.969
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 = 333.004540853558, Press = -9.33272496679632
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 = 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) = 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  -58267.311     -58267.311     -58613.35      -58613.35       334.67654      334.67654      45335.777      45335.777     -1649.3805     -1649.3805    
     10000  -58268.189     -58268.189     -58609.089     -58609.089      329.70546      329.70546      45313.442      45313.442      772.25         772.25       
Loop time of 139.844 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.618 ns/day, 38.846 hours/ns, 7.151 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    | 139.51     | 139.51     | 139.51     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049934   | 0.049934   | 0.049934   |   0.0 |  0.04
Output  | 9.4659e-05 | 9.4659e-05 | 9.4659e-05 |   0.0 |  0.00
Modify  | 0.25206    | 0.25206    | 0.25206    |   0.0 |  0.18
Other   |            | 0.02951    |            |       |  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:  1.51972e+06 ave 1.51972e+06 max 1.51972e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519724
Ave neighs/atom = 189.9655
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 = 333.114242866426, Press = -11.0888673390889
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 = 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) = 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  -58268.189     -58268.189     -58609.089     -58609.089      329.70546      329.70546      45313.442      45313.442      772.25         772.25       
     11000  -58258.609     -58258.609     -58606.761     -58606.761      336.72051      336.72051      45324.824      45324.824     -107.58554     -107.58554    
Loop time of 139.868 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.618 ns/day, 38.852 hours/ns, 7.150 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    | 139.54     | 139.54     | 139.54     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04996    | 0.04996    | 0.04996    |   0.0 |  0.04
Output  | 9.3155e-05 | 9.3155e-05 | 9.3155e-05 |   0.0 |  0.00
Modify  | 0.25269    | 0.25269    | 0.25269    |   0.0 |  0.18
Other   |            | 0.02968    |            |       |  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:  1.51977e+06 ave 1.51977e+06 max 1.51977e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519768
Ave neighs/atom = 189.971
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 = 333.138368247464, Press = -0.375342001317274
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 = 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) = 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  -58258.609     -58258.609     -58606.761     -58606.761      336.72051      336.72051      45324.824      45324.824     -107.58554     -107.58554    
     12000  -58267.491     -58267.491     -58609.959     -58609.959      331.22169      331.22169      45353.569      45353.569     -3128.4967     -3128.4967    
Loop time of 139.69 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.619 ns/day, 38.803 hours/ns, 7.159 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    | 139.36     | 139.36     | 139.36     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049728   | 0.049728   | 0.049728   |   0.0 |  0.04
Output  | 9.4809e-05 | 9.4809e-05 | 9.4809e-05 |   0.0 |  0.00
Modify  | 0.25256    | 0.25256    | 0.25256    |   0.0 |  0.18
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:  1.51973e+06 ave 1.51973e+06 max 1.51973e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519732
Ave neighs/atom = 189.9665
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 = 333.298363314516, Press = -16.3302799079348
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 = 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) = 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  -58267.491     -58267.491     -58609.959     -58609.959      331.22169      331.22169      45353.569      45353.569     -3128.4967     -3128.4967    
     13000  -58258.071     -58258.071     -58606.535     -58606.535      337.02171      337.02171      45282.411      45282.411      4138.704       4138.704     
Loop time of 139.723 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.618 ns/day, 38.812 hours/ns, 7.157 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    | 139.39     | 139.39     | 139.39     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049813   | 0.049813   | 0.049813   |   0.0 |  0.04
Output  | 9.2755e-05 | 9.2755e-05 | 9.2755e-05 |   0.0 |  0.00
Modify  | 0.25219    | 0.25219    | 0.25219    |   0.0 |  0.18
Other   |            | 0.02935    |            |       |  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:  1.51972e+06 ave 1.51972e+06 max 1.51972e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519716
Ave neighs/atom = 189.9645
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 = 333.437471540845, Press = -3.20786897978471
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 = 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) = 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  -58258.071     -58258.071     -58606.535     -58606.535      337.02171      337.02171      45282.411      45282.411      4138.704       4138.704     
     14000  -58260.823     -58260.823     -58608.557     -58608.557      336.31535      336.31535      45341.789      45341.789     -1799.5703     -1799.5703    
Loop time of 139.902 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.618 ns/day, 38.862 hours/ns, 7.148 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    | 139.57     | 139.57     | 139.57     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049841   | 0.049841   | 0.049841   |   0.0 |  0.04
Output  | 8.9419e-05 | 8.9419e-05 | 8.9419e-05 |   0.0 |  0.00
Modify  | 0.25257    | 0.25257    | 0.25257    |   0.0 |  0.18
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:  1.51976e+06 ave 1.51976e+06 max 1.51976e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519756
Ave neighs/atom = 189.9695
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 = 333.416904322363, Press = -0.122351551025271
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 = 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) = 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  -58260.823     -58260.823     -58608.557     -58608.557      336.31535      336.31535      45341.789      45341.789     -1799.5703     -1799.5703    
     15000  -58273.968     -58273.968     -58613.518     -58613.518      328.40002      328.40002      45314.985      45314.985      225.33258      225.33258    
Loop time of 139.939 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.872 hours/ns, 7.146 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    | 139.61     | 139.61     | 139.61     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049846   | 0.049846   | 0.049846   |   0.0 |  0.04
Output  | 9.1212e-05 | 9.1212e-05 | 9.1212e-05 |   0.0 |  0.00
Modify  | 0.25229    | 0.25229    | 0.25229    |   0.0 |  0.18
Other   |            | 0.02952    |            |       |  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:  1.51969e+06 ave 1.51969e+06 max 1.51969e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519692
Ave neighs/atom = 189.9615
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 = 333.272296256879, Press = -7.59916779189079
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 = 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) = 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  -58273.968     -58273.968     -58613.518     -58613.518      328.40002      328.40002      45314.985      45314.985      225.33258      225.33258    
     16000  -58265.743     -58265.743     -58611.749     -58611.749      334.64469      334.64469      45310.788      45310.788      992.98598      992.98598    
Loop time of 139.872 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.618 ns/day, 38.853 hours/ns, 7.149 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    | 139.54     | 139.54     | 139.54     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049755   | 0.049755   | 0.049755   |   0.0 |  0.04
Output  | 9.5621e-05 | 9.5621e-05 | 9.5621e-05 |   0.0 |  0.00
Modify  | 0.25225    | 0.25225    | 0.25225    |   0.0 |  0.18
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:  1.51981e+06 ave 1.51981e+06 max 1.51981e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519806
Ave neighs/atom = 189.97575
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 = 333.20611907509, Press = -0.495262047204176
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 = 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) = 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  -58265.743     -58265.743     -58611.749     -58611.749      334.64469      334.64469      45310.788      45310.788      992.98598      992.98598    
     17000  -58261.093     -58261.093     -58609.568     -58609.568      337.03188      337.03188      45349.292      45349.292     -2638.9969     -2638.9969    
Loop time of 139.72 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.618 ns/day, 38.811 hours/ns, 7.157 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    | 139.39     | 139.39     | 139.39     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049841   | 0.049841   | 0.049841   |   0.0 |  0.04
Output  | 8.9138e-05 | 8.9138e-05 | 8.9138e-05 |   0.0 |  0.00
Modify  | 0.25267    | 0.25267    | 0.25267    |   0.0 |  0.18
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:  1.51978e+06 ave 1.51978e+06 max 1.51978e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519782
Ave neighs/atom = 189.97275
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 = 333.081945244481, Press = -4.36988849829679
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 = 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) = 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  -58261.093     -58261.093     -58609.568     -58609.568      337.03188      337.03188      45349.292      45349.292     -2638.9969     -2638.9969    
     18000  -58265.511     -58265.511     -58606.886     -58606.886      330.16508      330.16508      45278.604      45278.604      4211.6545      4211.6545    
Loop time of 139.755 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.618 ns/day, 38.821 hours/ns, 7.155 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    | 139.42     | 139.42     | 139.42     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049928   | 0.049928   | 0.049928   |   0.0 |  0.04
Output  | 9.3206e-05 | 9.3206e-05 | 9.3206e-05 |   0.0 |  0.00
Modify  | 0.25253    | 0.25253    | 0.25253    |   0.0 |  0.18
Other   |            | 0.02945    |            |       |  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:   1.5197e+06 ave  1.5197e+06 max  1.5197e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519698
Ave neighs/atom = 189.96225
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 = 333.105361669536, Press = -8.17567563684788
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 = 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) = 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  -58265.511     -58265.511     -58606.886     -58606.886      330.16508      330.16508      45278.604      45278.604      4211.6545      4211.6545    
     19000  -58266.48      -58266.48      -58607.78      -58607.78       330.09318      330.09318      45326.141      45326.141     -455.44724     -455.44724    
Loop time of 139.65 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.619 ns/day, 38.792 hours/ns, 7.161 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    | 139.32     | 139.32     | 139.32     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049776   | 0.049776   | 0.049776   |   0.0 |  0.04
Output  | 8.9408e-05 | 8.9408e-05 | 8.9408e-05 |   0.0 |  0.00
Modify  | 0.25223    | 0.25223    | 0.25223    |   0.0 |  0.18
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:  1.51977e+06 ave 1.51977e+06 max 1.51977e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519768
Ave neighs/atom = 189.971
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 = 333.222397668388, Press = 4.96828366757568
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 = 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) = 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  -58266.48      -58266.48      -58607.78      -58607.78       330.09318      330.09318      45326.141      45326.141     -455.44724     -455.44724    
     20000  -58262.346     -58262.346     -58609.651     -58609.651      335.89997      335.89997      45338.628      45338.628     -1618.6076     -1618.6076    
Loop time of 139.739 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.618 ns/day, 38.816 hours/ns, 7.156 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    | 139.41     | 139.41     | 139.41     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049774   | 0.049774   | 0.049774   |   0.0 |  0.04
Output  | 7.929e-05  | 7.929e-05  | 7.929e-05  |   0.0 |  0.00
Modify  | 0.2523     | 0.2523     | 0.2523     |   0.0 |  0.18
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:  1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519746
Ave neighs/atom = 189.96825
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 = 333.276127525827, Press = -5.8669364594283
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 = 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) = 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  -58262.346     -58262.346     -58609.651     -58609.651      335.89997      335.89997      45338.628      45338.628     -1618.6076     -1618.6076    
     21000  -58270.775     -58270.775     -58611.042     -58611.042      329.09384      329.09384      45296.854      45296.854      2278.9738      2278.9738    
Loop time of 139.808 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.618 ns/day, 38.836 hours/ns, 7.153 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    | 139.48     | 139.48     | 139.48     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049792   | 0.049792   | 0.049792   |   0.0 |  0.04
Output  | 9.0521e-05 | 9.0521e-05 | 9.0521e-05 |   0.0 |  0.00
Modify  | 0.25248    | 0.25248    | 0.25248    |   0.0 |  0.18
Other   |            | 0.02942    |            |       |  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:  1.51973e+06 ave 1.51973e+06 max 1.51973e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519734
Ave neighs/atom = 189.96675
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 = 333.301990206187, Press = -0.673052646281027
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 = 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) = 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  -58270.775     -58270.775     -58611.042     -58611.042      329.09384      329.09384      45296.854      45296.854      2278.9738      2278.9738    
     22000  -58265.445     -58265.445     -58609.972     -58609.972      333.21367      333.21367      45346.112      45346.112     -2359.3459     -2359.3459    
Loop time of 139.811 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.618 ns/day, 38.836 hours/ns, 7.153 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    | 139.48     | 139.48     | 139.48     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04984    | 0.04984    | 0.04984    |   0.0 |  0.04
Output  | 9.2615e-05 | 9.2615e-05 | 9.2615e-05 |   0.0 |  0.00
Modify  | 0.25228    | 0.25228    | 0.25228    |   0.0 |  0.18
Other   |            | 0.02934    |            |       |  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:  1.51979e+06 ave 1.51979e+06 max 1.51979e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519786
Ave neighs/atom = 189.97325
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 = 333.27534515171, Press = -1.20524397747875
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 = 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) = 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  -58265.445     -58265.445     -58609.972     -58609.972      333.21367      333.21367      45346.112      45346.112     -2359.3459     -2359.3459    
     23000  -58264.365     -58264.365     -58607.277     -58607.277      331.65246      331.65246      45307.019      45307.019      1513.7797      1513.7797    
Loop time of 139.785 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.618 ns/day, 38.829 hours/ns, 7.154 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    | 139.45     | 139.45     | 139.45     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049769   | 0.049769   | 0.049769   |   0.0 |  0.04
Output  | 9.1512e-05 | 9.1512e-05 | 9.1512e-05 |   0.0 |  0.00
Modify  | 0.25221    | 0.25221    | 0.25221    |   0.0 |  0.18
Other   |            | 0.02933    |            |       |  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:  1.51972e+06 ave 1.51972e+06 max 1.51972e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519724
Ave neighs/atom = 189.9655
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 = 333.178711723825, Press = -5.86793243993516
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 = 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) = 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  -58264.365     -58264.365     -58607.277     -58607.277      331.65246      331.65246      45307.019      45307.019      1513.7797      1513.7797    
     24000  -58271.311     -58271.311     -58613.95      -58613.95       331.38752      331.38752      45299.445      45299.445      1799.661       1799.661     
Loop time of 139.94 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.872 hours/ns, 7.146 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    | 139.61     | 139.61     | 139.61     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049804   | 0.049804   | 0.049804   |   0.0 |  0.04
Output  | 9.3616e-05 | 9.3616e-05 | 9.3616e-05 |   0.0 |  0.00
Modify  | 0.25236    | 0.25236    | 0.25236    |   0.0 |  0.18
Other   |            | 0.02933    |            |       |  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:  1.51977e+06 ave 1.51977e+06 max 1.51977e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519772
Ave neighs/atom = 189.9715
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 = 333.131052542304, Press = 6.7834840090549
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 = 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) = 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  -58271.311     -58271.311     -58613.95      -58613.95       331.38752      331.38752      45299.445      45299.445      1799.661       1799.661     
     25000  -58265.886     -58265.886     -58604.834     -58604.834      327.81728      327.81728      45353.983      45353.983     -2895.5982     -2895.5982    
Loop time of 139.808 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.618 ns/day, 38.836 hours/ns, 7.153 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    | 139.48     | 139.48     | 139.48     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049861   | 0.049861   | 0.049861   |   0.0 |  0.04
Output  | 9.4438e-05 | 9.4438e-05 | 9.4438e-05 |   0.0 |  0.00
Modify  | 0.2524     | 0.2524     | 0.2524     |   0.0 |  0.18
Other   |            | 0.02941    |            |       |  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:  1.51979e+06 ave 1.51979e+06 max 1.51979e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519794
Ave neighs/atom = 189.97425
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 = 333.122338368019, Press = -4.47702107743428
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 = 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) = 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  -58265.886     -58265.886     -58604.834     -58604.834      327.81728      327.81728      45353.983      45353.983     -2895.5982     -2895.5982    
     26000  -58254.741     -58254.741     -58607.091     -58607.091      340.77935      340.77935      45307.976      45307.976      1693.62        1693.62      
Loop time of 139.937 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.871 hours/ns, 7.146 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    | 139.61     | 139.61     | 139.61     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050184   | 0.050184   | 0.050184   |   0.0 |  0.04
Output  | 9.0961e-05 | 9.0961e-05 | 9.0961e-05 |   0.0 |  0.00
Modify  | 0.25242    | 0.25242    | 0.25242    |   0.0 |  0.18
Other   |            | 0.02958    |            |       |  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:  1.51972e+06 ave 1.51972e+06 max 1.51972e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519716
Ave neighs/atom = 189.9645
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 = 333.15550431, Press = -1.62644230466941
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 = 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) = 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  -58254.741     -58254.741     -58607.091     -58607.091      340.77935      340.77935      45307.976      45307.976      1693.62        1693.62      
     27000  -58266.697     -58266.697     -58612.031     -58612.031      333.99429      333.99429      45330.828      45330.828     -1070.9237     -1070.9237    
Loop time of 139.982 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.884 hours/ns, 7.144 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    | 139.65     | 139.65     | 139.65     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049912   | 0.049912   | 0.049912   |   0.0 |  0.04
Output  | 9.7264e-05 | 9.7264e-05 | 9.7264e-05 |   0.0 |  0.00
Modify  | 0.25245    | 0.25245    | 0.25245    |   0.0 |  0.18
Other   |            | 0.02963    |            |       |  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:  1.51981e+06 ave 1.51981e+06 max 1.51981e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519808
Ave neighs/atom = 189.976
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
45321.6574166804

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0