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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_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  -58636.218     -58636.218     -58960         -58960          313.15         313.15         45384.685      45384.685      7620.1516      7620.1516    
      1000  -58273.743     -58273.743     -58607.438     -58607.438      322.73716      322.73716      45827.227      45827.227     -2723.0776     -2723.0776    
Loop time of 99.7332 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.866 ns/day, 27.704 hours/ns, 10.027 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    | 99.387     | 99.387     | 99.387     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054165   | 0.054165   | 0.054165   |   0.0 |  0.05
Output  | 0.00020671 | 0.00020671 | 0.00020671 |   0.0 |  0.00
Modify  | 0.2558     | 0.2558     | 0.2558     |   0.0 |  0.26
Other   |            | 0.03603    |            |       |  0.04

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  -58273.743     -58273.743     -58607.438     -58607.438      322.73716      322.73716      45827.227      45827.227     -2723.0776     -2723.0776    
      2000  -58309.024     -58309.024     -58631.772     -58631.772      312.1499       312.1499       45775.183      45775.183      34.824311      34.824311    
Loop time of 120.985 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.607 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    | 120.65     | 120.65     | 120.65     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051526   | 0.051526   | 0.051526   |   0.0 |  0.04
Output  | 0.00010976 | 0.00010976 | 0.00010976 |   0.0 |  0.00
Modify  | 0.24741    | 0.24741    | 0.24741    |   0.0 |  0.20
Other   |            | 0.03132    |            |       |  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:  1.51942e+06 ave 1.51942e+06 max 1.51942e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519418
Ave neighs/atom = 189.92725
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  -58309.024     -58309.024     -58631.772     -58631.772      312.1499       312.1499       45775.183      45775.183      34.824311      34.824311    
      3000  -58291.767     -58291.767     -58617.532     -58617.532      315.06781      315.06781      45781.726      45781.726      543.12244      543.12244    
Loop time of 120.993 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 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051586   | 0.051586   | 0.051586   |   0.0 |  0.04
Output  | 0.00010974 | 0.00010974 | 0.00010974 |   0.0 |  0.00
Modify  | 0.24688    | 0.24688    | 0.24688    |   0.0 |  0.20
Other   |            | 0.03134    |            |       |  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:  1.51962e+06 ave 1.51962e+06 max 1.51962e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519620
Ave neighs/atom = 189.9525
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  -58291.767     -58291.767     -58617.532     -58617.532      315.06781      315.06781      45781.726      45781.726      543.12244      543.12244    
      4000  -58299.326     -58299.326     -58621.021     -58621.021      311.13202      311.13202      45791.024      45791.024     -745.59824     -745.59824    
Loop time of 120.972 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.603 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 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051293   | 0.051293   | 0.051293   |   0.0 |  0.04
Output  | 0.0001107  | 0.0001107  | 0.0001107  |   0.0 |  0.00
Modify  | 0.24688    | 0.24688    | 0.24688    |   0.0 |  0.20
Other   |            | 0.03116    |            |       |  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:  1.51952e+06 ave 1.51952e+06 max 1.51952e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519520
Ave neighs/atom = 189.94
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  -58299.326     -58299.326     -58621.021     -58621.021      311.13202      311.13202      45791.024      45791.024     -745.59824     -745.59824    
      5000  -58299.824     -58299.824     -58625.65      -58625.65       315.12719      315.12719      45768.217      45768.217      1103.4805      1103.4805    
Loop time of 120.962 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    | 120.63     | 120.63     | 120.63     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051574   | 0.051574   | 0.051574   |   0.0 |  0.04
Output  | 8.562e-05  | 8.562e-05  | 8.562e-05  |   0.0 |  0.00
Modify  | 0.24809    | 0.24809    | 0.24809    |   0.0 |  0.21
Other   |            | 0.03117    |            |       |  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:  1.51937e+06 ave 1.51937e+06 max 1.51937e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519372
Ave neighs/atom = 189.9215
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.557130045772, Press = 79.6960494365848
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  -58299.824     -58299.824     -58625.65      -58625.65       315.12719      315.12719      45768.217      45768.217      1103.4805      1103.4805    
      6000  -58293.117     -58293.117     -58618.011     -58618.011      314.22556      314.22556      45796.468      45796.468     -860.48667     -860.48667    
Loop time of 121.013 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.615 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    | 120.67     | 120.67     | 120.67     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051693   | 0.051693   | 0.051693   |   0.0 |  0.04
Output  | 8.4178e-05 | 8.4178e-05 | 8.4178e-05 |   0.0 |  0.00
Modify  | 0.25549    | 0.25549    | 0.25549    |   0.0 |  0.21
Other   |            | 0.03111    |            |       |  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:   1.5195e+06 ave  1.5195e+06 max  1.5195e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519498
Ave neighs/atom = 189.93725
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 = 312.6905668252, Press = -73.237918274355
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  -58293.117     -58293.117     -58618.011     -58618.011      314.22556      314.22556      45796.468      45796.468     -860.48667     -860.48667    
      7000  -58303.017     -58303.017     -58622.752     -58622.752      309.23499      309.23499      45801.885      45801.885     -1863.531      -1863.531     
Loop time of 121.046 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.624 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    | 0.051407   | 0.051407   | 0.051407   |   0.0 |  0.04
Output  | 8.4609e-05 | 8.4609e-05 | 8.4609e-05 |   0.0 |  0.00
Modify  | 0.25559    | 0.25559    | 0.25559    |   0.0 |  0.21
Other   |            | 0.03108    |            |       |  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:  1.51944e+06 ave 1.51944e+06 max 1.51944e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519444
Ave neighs/atom = 189.9305
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.077575189164, Press = 40.1810042863508
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  -58303.017     -58303.017     -58622.752     -58622.752      309.23499      309.23499      45801.885      45801.885     -1863.531      -1863.531     
      8000  -58292.119     -58292.119     -58618.748     -58618.748      315.90404      315.90404      45753.47       45753.47       3031.0495      3031.0495    
Loop time of 120.916 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.715 ns/day, 33.588 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    | 0.051557   | 0.051557   | 0.051557   |   0.0 |  0.04
Output  | 8.6272e-05 | 8.6272e-05 | 8.6272e-05 |   0.0 |  0.00
Modify  | 0.25534    | 0.25534    | 0.25534    |   0.0 |  0.21
Other   |            | 0.0311     |            |       |  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:  1.51943e+06 ave 1.51943e+06 max 1.51943e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519434
Ave neighs/atom = 189.92925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.081991220337, Press = -11.9362386496875
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  -58292.119     -58292.119     -58618.748     -58618.748      315.90404      315.90404      45753.47       45753.47       3031.0495      3031.0495    
      9000  -58301.804     -58301.804     -58621.573     -58621.573      309.2679       309.2679       45800.176      45800.176     -1738.9333     -1738.9333    
Loop time of 121.063 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.629 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    | 120.72     | 120.72     | 120.72     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051479   | 0.051479   | 0.051479   |   0.0 |  0.04
Output  | 8.5971e-05 | 8.5971e-05 | 8.5971e-05 |   0.0 |  0.00
Modify  | 0.25575    | 0.25575    | 0.25575    |   0.0 |  0.21
Other   |            | 0.0312     |            |       |  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:  1.51938e+06 ave 1.51938e+06 max 1.51938e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519382
Ave neighs/atom = 189.92275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.054141287851, Press = -8.10081862032872
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  -58301.804     -58301.804     -58621.573     -58621.573      309.2679       309.2679       45800.176      45800.176     -1738.9333     -1738.9333    
     10000  -58296.075     -58296.075     -58620.498     -58620.498      313.77038      313.77038      45775.987      45775.987      791.25114      791.25114    
Loop time of 120.802 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.715 ns/day, 33.556 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    | 120.46     | 120.46     | 120.46     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051426   | 0.051426   | 0.051426   |   0.0 |  0.04
Output  | 9.085e-05  | 9.085e-05  | 9.085e-05  |   0.0 |  0.00
Modify  | 0.25578    | 0.25578    | 0.25578    |   0.0 |  0.21
Other   |            | 0.03134    |            |       |  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:  1.51944e+06 ave 1.51944e+06 max 1.51944e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519440
Ave neighs/atom = 189.93
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.14551465384, Press = 3.90689565102238
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  -58296.075     -58296.075     -58620.498     -58620.498      313.77038      313.77038      45775.987      45775.987      791.25114      791.25114    
     11000  -58290.795     -58290.795     -58617.601     -58617.601      316.07485      316.07485      45784.008      45784.008      310.53676      310.53676    
Loop time of 121.034 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.621 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    | 0.051342   | 0.051342   | 0.051342   |   0.0 |  0.04
Output  | 8.6372e-05 | 8.6372e-05 | 8.6372e-05 |   0.0 |  0.00
Modify  | 0.25574    | 0.25574    | 0.25574    |   0.0 |  0.21
Other   |            | 0.03129    |            |       |  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:  1.51941e+06 ave 1.51941e+06 max 1.51941e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519408
Ave neighs/atom = 189.926
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.1632566588, Press = -7.67500568493458
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  -58290.795     -58290.795     -58617.601     -58617.601      316.07485      316.07485      45784.008      45784.008      310.53676      310.53676    
     12000  -58299.143     -58299.143     -58622.304     -58622.304      312.54889      312.54889      45822.85       45822.85      -3911.2418     -3911.2418    
Loop time of 120.856 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    | 0.051336   | 0.051336   | 0.051336   |   0.0 |  0.04
Output  | 8.3166e-05 | 8.3166e-05 | 8.3166e-05 |   0.0 |  0.00
Modify  | 0.25605    | 0.25605    | 0.25605    |   0.0 |  0.21
Other   |            | 0.03122    |            |       |  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:  1.51938e+06 ave 1.51938e+06 max 1.51938e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519376
Ave neighs/atom = 189.922
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.343517802522, Press = 5.79632661249861
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  -58299.143     -58299.143     -58622.304     -58622.304      312.54889      312.54889      45822.85       45822.85      -3911.2418     -3911.2418    
     13000  -58289.08      -58289.08      -58618.401     -58618.401      318.50803      318.50803      45738.81       45738.81       4531.5248      4531.5248    
Loop time of 120.944 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    | 0.051334   | 0.051334   | 0.051334   |   0.0 |  0.04
Output  | 8.4399e-05 | 8.4399e-05 | 8.4399e-05 |   0.0 |  0.00
Modify  | 0.25578    | 0.25578    | 0.25578    |   0.0 |  0.21
Other   |            | 0.03117    |            |       |  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:  1.51927e+06 ave 1.51927e+06 max 1.51927e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519268
Ave neighs/atom = 189.9085
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.459648227189, Press = 2.51575612118932
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  -58289.08      -58289.08      -58618.401     -58618.401      318.50803      318.50803      45738.81       45738.81       4531.5248      4531.5248    
     14000  -58294.426     -58294.426     -58617.352     -58617.352      312.32222      312.32222      45802.255      45802.255     -1360.9038     -1360.9038    
Loop time of 120.939 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    | 0.051503   | 0.051503   | 0.051503   |   0.0 |  0.04
Output  | 8.4107e-05 | 8.4107e-05 | 8.4107e-05 |   0.0 |  0.00
Modify  | 0.25593    | 0.25593    | 0.25593    |   0.0 |  0.21
Other   |            | 0.03123    |            |       |  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:  1.51946e+06 ave 1.51946e+06 max 1.51946e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519460
Ave neighs/atom = 189.9325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.436653858117, Press = -6.79889844897065
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  -58294.426     -58294.426     -58617.352     -58617.352      312.32222      312.32222      45802.255      45802.255     -1360.9038     -1360.9038    
     15000  -58302.621     -58302.621     -58626.621     -58626.621      313.36149      313.36149      45783.561      45783.561     -595.73471     -595.73471    
Loop time of 120.961 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.600 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    | 120.62     | 120.62     | 120.62     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051364   | 0.051364   | 0.051364   |   0.0 |  0.04
Output  | 8.5129e-05 | 8.5129e-05 | 8.5129e-05 |   0.0 |  0.00
Modify  | 0.25582    | 0.25582    | 0.25582    |   0.0 |  0.21
Other   |            | 0.03125    |            |       |  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:  1.51937e+06 ave 1.51937e+06 max 1.51937e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519372
Ave neighs/atom = 189.9215
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.381815877412, Press = 3.43023380115931
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  -58302.621     -58302.621     -58626.621     -58626.621      313.36149      313.36149      45783.561      45783.561     -595.73471     -595.73471    
     16000  -58297.355     -58297.355     -58617.392     -58617.392      309.528        309.528        45767.791      45767.791      1879.144       1879.144     
Loop time of 120.926 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    | 0.051297   | 0.051297   | 0.051297   |   0.0 |  0.04
Output  | 9.1512e-05 | 9.1512e-05 | 9.1512e-05 |   0.0 |  0.00
Modify  | 0.25587    | 0.25587    | 0.25587    |   0.0 |  0.21
Other   |            | 0.03113    |            |       |  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:  1.51938e+06 ave 1.51938e+06 max 1.51938e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519378
Ave neighs/atom = 189.92225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.232137434259, Press = -3.06258806100389
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  -58297.355     -58297.355     -58617.392     -58617.392      309.528        309.528        45767.791      45767.791      1879.144       1879.144     
     17000  -58299.399     -58299.399     -58621.04      -58621.04       311.07905      311.07905      45821.261      45821.261     -3743.2692     -3743.2692    
Loop time of 121.073 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.631 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    | 0.051382   | 0.051382   | 0.051382   |   0.0 |  0.04
Output  | 8.7173e-05 | 8.7173e-05 | 8.7173e-05 |   0.0 |  0.00
Modify  | 0.25608    | 0.25608    | 0.25608    |   0.0 |  0.21
Other   |            | 0.03115    |            |       |  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:  1.51933e+06 ave 1.51933e+06 max 1.51933e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519334
Ave neighs/atom = 189.91675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.238786221864, Press = -3.01498959259564
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  -58299.399     -58299.399     -58621.04      -58621.04       311.07905      311.07905      45821.261      45821.261     -3743.2692     -3743.2692    
     18000  -58294.588     -58294.588     -58620.038     -58620.038      314.76346      314.76346      45740.64       45740.64       4322.335       4322.335     
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    | 0.051502   | 0.051502   | 0.051502   |   0.0 |  0.04
Output  | 9.0059e-05 | 9.0059e-05 | 9.0059e-05 |   0.0 |  0.00
Modify  | 0.25616    | 0.25616    | 0.25616    |   0.0 |  0.21
Other   |            | 0.03113    |            |       |  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:  1.51923e+06 ave 1.51923e+06 max 1.51923e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519232
Ave neighs/atom = 189.904
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.284533014033, Press = 8.62741022604139
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  -58294.588     -58294.588     -58620.038     -58620.038      314.76346      314.76346      45740.64       45740.64       4322.335       4322.335     
     19000  -58302.222     -58302.222     -58621.333     -58621.333      308.63284      308.63284      45781.683      45781.683      84.702082      84.702082    
Loop time of 120.96 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.600 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    | 120.62     | 120.62     | 120.62     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051339   | 0.051339   | 0.051339   |   0.0 |  0.04
Output  | 8.6923e-05 | 8.6923e-05 | 8.6923e-05 |   0.0 |  0.00
Modify  | 0.25597    | 0.25597    | 0.25597    |   0.0 |  0.21
Other   |            | 0.03122    |            |       |  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:  1.51949e+06 ave 1.51949e+06 max 1.51949e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519486
Ave neighs/atom = 189.93575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.328119569364, Press = -6.20263406491639
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  -58302.222     -58302.222     -58621.333     -58621.333      308.63284      308.63284      45781.683      45781.683      84.702082      84.702082    
     20000  -58296.088     -58296.088     -58619.375     -58619.375      312.67088      312.67088      45800.124      45800.124     -1443.831      -1443.831     
Loop time of 120.978 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.714 ns/day, 33.605 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    | 0.051563   | 0.051563   | 0.051563   |   0.0 |  0.04
Output  | 8.53e-05   | 8.53e-05   | 8.53e-05   |   0.0 |  0.00
Modify  | 0.25616    | 0.25616    | 0.25616    |   0.0 |  0.21
Other   |            | 0.03121    |            |       |  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:   1.5193e+06 ave  1.5193e+06 max  1.5193e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519296
Ave neighs/atom = 189.912
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.297757907404, Press = 2.00712521690948
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  -58296.088     -58296.088     -58619.375     -58619.375      312.67088      312.67088      45800.124      45800.124     -1443.831      -1443.831     
     21000  -58298.812     -58298.812     -58621.068     -58621.068      311.67465      311.67465      45762.576      45762.576      2023.9269      2023.9269    
Loop time of 122.162 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.707 ns/day, 33.934 hours/ns, 8.186 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    | 121.8      | 121.8      | 121.8      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053674   | 0.053674   | 0.053674   |   0.0 |  0.04
Output  | 9.3836e-05 | 9.3836e-05 | 9.3836e-05 |   0.0 |  0.00
Modify  | 0.26987    | 0.26987    | 0.26987    |   0.0 |  0.22
Other   |            | 0.04188    |            |       |  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:  1.51933e+06 ave 1.51933e+06 max 1.51933e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519328
Ave neighs/atom = 189.916
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.267368740685, Press = -1.27361251048525
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  -58298.812     -58298.812     -58621.068     -58621.068      311.67465      311.67465      45762.576      45762.576      2023.9269      2023.9269    
     22000  -58297.441     -58297.441     -58619.141     -58619.141      311.13625      311.13625      45805.411      45805.411     -1927.3357     -1927.3357    
Loop time of 121.335 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.712 ns/day, 33.704 hours/ns, 8.242 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    | 120.99     | 120.99     | 120.99     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053155   | 0.053155   | 0.053155   |   0.0 |  0.04
Output  | 8.8316e-05 | 8.8316e-05 | 8.8316e-05 |   0.0 |  0.00
Modify  | 0.26165    | 0.26165    | 0.26165    |   0.0 |  0.22
Other   |            | 0.03444    |            |       |  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:  1.51946e+06 ave 1.51946e+06 max 1.51946e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519458
Ave neighs/atom = 189.93225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.180652535363, Press = -2.75989496414879
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  -58297.441     -58297.441     -58619.141     -58619.141      311.13625      311.13625      45805.411      45805.411     -1927.3357     -1927.3357    
     23000  -58302.934     -58302.934     -58625.275     -58625.275      311.7564       311.7564       45759.425      45759.425      1915.0967      1915.0967    
Loop time of 121.245 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.713 ns/day, 33.679 hours/ns, 8.248 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    | 120.9      | 120.9      | 120.9      |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052933   | 0.052933   | 0.052933   |   0.0 |  0.04
Output  | 8.4568e-05 | 8.4568e-05 | 8.4568e-05 |   0.0 |  0.00
Modify  | 0.25896    | 0.25896    | 0.25896    |   0.0 |  0.21
Other   |            | 0.03389    |            |       |  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:  1.51925e+06 ave 1.51925e+06 max 1.51925e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519252
Ave neighs/atom = 189.9065
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.140694797494, Press = 5.28541409053196
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  -58302.934     -58302.934     -58625.275     -58625.275      311.7564       311.7564       45759.425      45759.425      1915.0967      1915.0967    
     24000  -58294.246     -58294.246     -58619.648     -58619.648      314.71738      314.71738      45771.678      45771.678      1335.3387      1335.3387    
Loop time of 121.303 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.712 ns/day, 33.695 hours/ns, 8.244 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    | 120.96     | 120.96     | 120.96     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052752   | 0.052752   | 0.052752   |   0.0 |  0.04
Output  | 8.3246e-05 | 8.3246e-05 | 8.3246e-05 |   0.0 |  0.00
Modify  | 0.25863    | 0.25863    | 0.25863    |   0.0 |  0.21
Other   |            | 0.03387    |            |       |  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:  1.51948e+06 ave 1.51948e+06 max 1.51948e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519476
Ave neighs/atom = 189.9345
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.116608642483, Press = -6.13072197498964
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  -58294.246     -58294.246     -58619.648     -58619.648      314.71738      314.71738      45771.678      45771.678      1335.3387      1335.3387    
     25000  -58300.039     -58300.039     -58620.547     -58620.547      309.9831       309.9831       45802.825      45802.825     -1871.2921     -1871.2921    
Loop time of 121.222 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.713 ns/day, 33.673 hours/ns, 8.249 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    | 120.88     | 120.88     | 120.88     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052912   | 0.052912   | 0.052912   |   0.0 |  0.04
Output  | 8.6322e-05 | 8.6322e-05 | 8.6322e-05 |   0.0 |  0.00
Modify  | 0.25817    | 0.25817    | 0.25817    |   0.0 |  0.21
Other   |            | 0.03356    |            |       |  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:  1.51936e+06 ave 1.51936e+06 max 1.51936e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519356
Ave neighs/atom = 189.9195
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
45783.2756236029

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0