# 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_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  -58677.576     -58677.576     -58960         -58960          273.15         273.15         45384.685      45384.685      6646.7992      6646.7992    
      1000  -58362.254     -58362.254     -58652.054     -58652.054      280.28406      280.28406      45711.398      45711.398      3171.505       3171.505     
Loop time of 99.3734 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.869 ns/day, 27.604 hours/ns, 10.063 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    | 99.026     | 99.026     | 99.026     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052699   | 0.052699   | 0.052699   |   0.0 |  0.05
Output  | 0.00018405 | 0.00018405 | 0.00018405 |   0.0 |  0.00
Modify  | 0.25506    | 0.25506    | 0.25506    |   0.0 |  0.26
Other   |            | 0.03986    |            |       |  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  -58362.254     -58362.254     -58652.054     -58652.054      280.28406      280.28406      45711.398      45711.398      3171.505       3171.505     
      2000  -58392.712     -58392.712     -58673.864     -58673.864      271.91952      271.91952      45719.704      45719.704      348.31825      348.31825    
Loop time of 121.201 on 1 procs for 1000 steps with 8000 atoms

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

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.87     | 120.87     | 120.87     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050275   | 0.050275   | 0.050275   |   0.0 |  0.04
Output  | 0.00010677 | 0.00010677 | 0.00010677 |   0.0 |  0.00
Modify  | 0.24649    | 0.24649    | 0.24649    |   0.0 |  0.20
Other   |            | 0.02955    |            |       |  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 = 1519812
Ave neighs/atom = 189.9765
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  -58392.712     -58392.712     -58673.864     -58673.864      271.91952      271.91952      45719.704      45719.704      348.31825      348.31825    
      3000  -58378.218     -58378.218     -58663.883     -58663.883      276.28459      276.28459      45736.591      45736.591     -277.69908     -277.69908    
Loop time of 121.249 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.713 ns/day, 33.680 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    | 120.92     | 120.92     | 120.92     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050556   | 0.050556   | 0.050556   |   0.0 |  0.04
Output  | 0.00010608 | 0.00010608 | 0.00010608 |   0.0 |  0.00
Modify  | 0.24615    | 0.24615    | 0.24615    |   0.0 |  0.20
Other   |            | 0.02937    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51983e+06 ave 1.51983e+06 max 1.51983e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519828
Ave neighs/atom = 189.9785
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  -58378.218     -58378.218     -58663.883     -58663.883      276.28459      276.28459      45736.591      45736.591     -277.69908     -277.69908    
      4000  -58383.897     -58383.897     -58665.424     -58665.424      272.28259      272.28259      45737.964      45737.964     -664.85302     -664.85302    
Loop time of 120.77 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.715 ns/day, 33.547 hours/ns, 8.280 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    | 120.44     | 120.44     | 120.44     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05009    | 0.05009    | 0.05009    |   0.0 |  0.04
Output  | 0.00010992 | 0.00010992 | 0.00010992 |   0.0 |  0.00
Modify  | 0.2457     | 0.2457     | 0.2457     |   0.0 |  0.20
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:  1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519748
Ave neighs/atom = 189.9685
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  -58383.897     -58383.897     -58665.424     -58665.424      272.28259      272.28259      45737.964      45737.964     -664.85302     -664.85302    
      5000  -58385.229     -58385.229     -58671.271     -58671.271      276.64888      276.64888      45743.782      45743.782     -1548.5951     -1548.5951    
Loop time of 121.246 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.713 ns/day, 33.680 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    | 120.92     | 120.92     | 120.92     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049955   | 0.049955   | 0.049955   |   0.0 |  0.04
Output  | 8.2595e-05 | 8.2595e-05 | 8.2595e-05 |   0.0 |  0.00
Modify  | 0.24653    | 0.24653    | 0.24653    |   0.0 |  0.20
Other   |            | 0.02929    |            |       |  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 = 273.691532794085, Press = 278.023877953841
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  -58385.229     -58385.229     -58671.271     -58671.271      276.64888      276.64888      45743.782      45743.782     -1548.5951     -1548.5951    
      6000  -58378.94      -58378.94      -58665.23      -58665.23       276.88858      276.88858      45760.289      45760.289     -2526.4049     -2526.4049    
Loop time of 121.278 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.712 ns/day, 33.688 hours/ns, 8.245 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    | 120.94     | 120.94     | 120.94     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050027   | 0.050027   | 0.050027   |   0.0 |  0.04
Output  | 8.2995e-05 | 8.2995e-05 | 8.2995e-05 |   0.0 |  0.00
Modify  | 0.25446    | 0.25446    | 0.25446    |   0.0 |  0.21
Other   |            | 0.0295     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51982e+06 ave 1.51982e+06 max 1.51982e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519820
Ave neighs/atom = 189.9775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.765845254079, Press = 2.74592843774566
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  -58378.94      -58378.94      -58665.23      -58665.23       276.88858      276.88858      45760.289      45760.289     -2526.4049     -2526.4049    
      7000  -58387.936     -58387.936     -58668.69      -58668.69       271.53504      271.53504      45756.881      45756.881     -2801.6795     -2801.6795    
Loop time of 121.202 on 1 procs for 1000 steps with 8000 atoms

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

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.87     | 120.87     | 120.87     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049964   | 0.049964   | 0.049964   |   0.0 |  0.04
Output  | 8.8355e-05 | 8.8355e-05 | 8.8355e-05 |   0.0 |  0.00
Modify  | 0.25453    | 0.25453    | 0.25453    |   0.0 |  0.21
Other   |            | 0.02925    |            |       |  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 = 1519754
Ave neighs/atom = 189.96925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.080532750436, Press = -24.1424873730582
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  -58387.936     -58387.936     -58668.69      -58668.69       271.53504      271.53504      45756.881      45756.881     -2801.6795     -2801.6795    
      8000  -58378.355     -58378.355     -58664.623     -58664.623      276.8674       276.8674       45740.829      45740.829     -668.12963     -668.12963    
Loop time of 121.458 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.711 ns/day, 33.738 hours/ns, 8.233 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    | 121.12     | 121.12     | 121.12     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050847   | 0.050847   | 0.050847   |   0.0 |  0.04
Output  | 8.9347e-05 | 8.9347e-05 | 8.9347e-05 |   0.0 |  0.00
Modify  | 0.25769    | 0.25769    | 0.25769    |   0.0 |  0.21
Other   |            | 0.03186    |            |       |  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:  1.51976e+06 ave 1.51976e+06 max 1.51976e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519762
Ave neighs/atom = 189.97025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.091426899081, Press = -16.0738524126162
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  -58378.355     -58378.355     -58664.623     -58664.623      276.8674       276.8674       45740.829      45740.829     -668.12963     -668.12963    
      9000  -58386.46      -58386.46      -58665.368     -58665.368      269.74991      269.74991      45722.442      45722.442      862.90883      862.90883    
Loop time of 122.305 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.706 ns/day, 33.974 hours/ns, 8.176 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    | 121.96     | 121.96     | 121.96     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051567   | 0.051567   | 0.051567   |   0.0 |  0.04
Output  | 0.00010243 | 0.00010243 | 0.00010243 |   0.0 |  0.00
Modify  | 0.26382    | 0.26382    | 0.26382    |   0.0 |  0.22
Other   |            | 0.03404    |            |       |  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:  1.51967e+06 ave 1.51967e+06 max 1.51967e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519670
Ave neighs/atom = 189.95875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.066951322552, Press = -2.13102315320777
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  -58386.46      -58386.46      -58665.368     -58665.368      269.74991      269.74991      45722.442      45722.442      862.90883      862.90883    
     10000  -58382.508     -58382.508     -58667.126     -58667.126      275.27199      275.27199      45721.613      45721.613      821.29032      821.29032    
Loop time of 122.87 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.703 ns/day, 34.130 hours/ns, 8.139 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.51     | 122.51     | 122.51     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051836   | 0.051836   | 0.051836   |   0.0 |  0.04
Output  | 0.00025631 | 0.00025631 | 0.00025631 |   0.0 |  0.00
Modify  | 0.27253    | 0.27253    | 0.27253    |   0.0 |  0.22
Other   |            | 0.03404    |            |       |  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:  1.51974e+06 ave 1.51974e+06 max 1.51974e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519740
Ave neighs/atom = 189.9675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.15315563966, Press = 1.49888845255329
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  -58382.508     -58382.508     -58667.126     -58667.126      275.27199      275.27199      45721.613      45721.613      821.29032      821.29032    
     11000  -58377.179     -58377.179     -58666.095     -58666.095      279.42889      279.42889      45720.449      45720.449      1022.0112      1022.0112    
Loop time of 121.417 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.712 ns/day, 33.727 hours/ns, 8.236 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    | 121.07     | 121.07     | 121.07     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050863   | 0.050863   | 0.050863   |   0.0 |  0.04
Output  | 9.8114e-05 | 9.8114e-05 | 9.8114e-05 |   0.0 |  0.00
Modify  | 0.26194    | 0.26194    | 0.26194    |   0.0 |  0.22
Other   |            | 0.02971    |            |       |  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 = 273.16933468007, Press = 3.70072448505475
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  -58377.179     -58377.179     -58666.095     -58666.095      279.42889      279.42889      45720.449      45720.449      1022.0112      1022.0112    
     12000  -58384.289     -58384.289     -58665.558     -58665.558      272.03247      272.03247      45688.807      45688.807      4008.3358      4008.3358    
Loop time of 121.141 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.713 ns/day, 33.650 hours/ns, 8.255 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    | 120.8      | 120.8      | 120.8      |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050585   | 0.050585   | 0.050585   |   0.0 |  0.04
Output  | 0.00011971 | 0.00011971 | 0.00011971 |   0.0 |  0.00
Modify  | 0.26182    | 0.26182    | 0.26182    |   0.0 |  0.22
Other   |            | 0.02948    |            |       |  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 = 273.326922810641, Press = 9.74818820681739
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  -58384.289     -58384.289     -58665.558     -58665.558      272.03247      272.03247      45688.807      45688.807      4008.3358      4008.3358    
     13000  -58375.585     -58375.585     -58659.726     -58659.726      274.8106       274.8106       45709.496      45709.496      2639.6913      2639.6913    
Loop time of 122.596 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.705 ns/day, 34.054 hours/ns, 8.157 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    | 122.25     | 122.25     | 122.25     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050887   | 0.050887   | 0.050887   |   0.0 |  0.04
Output  | 9.3907e-05 | 9.3907e-05 | 9.3907e-05 |   0.0 |  0.00
Modify  | 0.26206    | 0.26206    | 0.26206    |   0.0 |  0.21
Other   |            | 0.02944    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51974e+06 ave 1.51974e+06 max 1.51974e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519744
Ave neighs/atom = 189.968
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.427693722536, Press = 13.5359880716046
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  -58375.585     -58375.585     -58659.726     -58659.726      274.8106       274.8106       45709.496      45709.496      2639.6913      2639.6913    
     14000  -58379.677     -58379.677     -58661.638     -58661.638      272.70263      272.70263      45731.294      45731.294      355.61882      355.61882    
Loop time of 122.459 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.706 ns/day, 34.016 hours/ns, 8.166 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.12     | 122.12     | 122.12     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051099   | 0.051099   | 0.051099   |   0.0 |  0.04
Output  | 0.00010015 | 0.00010015 | 0.00010015 |   0.0 |  0.00
Modify  | 0.26183    | 0.26183    | 0.26183    |   0.0 |  0.21
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 = 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 = 273.403603398865, Press = 8.29897306023262
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  -58379.677     -58379.677     -58661.638     -58661.638      272.70263      272.70263      45731.294      45731.294      355.61882      355.61882    
     15000  -58390.074     -58390.074     -58667.825     -58667.825      268.63015      268.63015      45735.131      45735.131     -805.956       -805.956      
Loop time of 122.233 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.707 ns/day, 33.954 hours/ns, 8.181 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    | 121.89     | 121.89     | 121.89     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050595   | 0.050595   | 0.050595   |   0.0 |  0.04
Output  | 9.5859e-05 | 9.5859e-05 | 9.5859e-05 |   0.0 |  0.00
Modify  | 0.26168    | 0.26168    | 0.26168    |   0.0 |  0.21
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:  1.51968e+06 ave 1.51968e+06 max 1.51968e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519678
Ave neighs/atom = 189.95975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.284319838559, Press = 5.58264603934938
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  -58390.074     -58390.074     -58667.825     -58667.825      268.63015      268.63015      45735.131      45735.131     -805.956       -805.956      
     16000  -58382.802     -58382.802     -58666.679     -58666.679      274.55612      274.55612      45746.443      45746.443     -1568.7832     -1568.7832    
Loop time of 122.395 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.706 ns/day, 33.999 hours/ns, 8.170 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.05     | 122.05     | 122.05     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050928   | 0.050928   | 0.050928   |   0.0 |  0.04
Output  | 9.8204e-05 | 9.8204e-05 | 9.8204e-05 |   0.0 |  0.00
Modify  | 0.26209    | 0.26209    | 0.26209    |   0.0 |  0.21
Other   |            | 0.02949    |            |       |  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 = 273.240818366299, Press = 3.0699527759406
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  -58382.802     -58382.802     -58666.679     -58666.679      274.55612      274.55612      45746.443      45746.443     -1568.7832     -1568.7832    
     17000  -58385.854     -58385.854     -58669.599     -58669.599      274.42741      274.42741      45766.858      45766.858     -3773.3796     -3773.3796    
Loop time of 122.367 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.706 ns/day, 33.991 hours/ns, 8.172 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.03     | 122.03     | 122.03     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050861   | 0.050861   | 0.050861   |   0.0 |  0.04
Output  | 9.2633e-05 | 9.2633e-05 | 9.2633e-05 |   0.0 |  0.00
Modify  | 0.2615     | 0.2615     | 0.2615     |   0.0 |  0.21
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:  1.51974e+06 ave 1.51974e+06 max 1.51974e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519740
Ave neighs/atom = 189.9675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.114490504365, Press = 0.407579190486461
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  -58385.854     -58385.854     -58669.599     -58669.599      274.42741      274.42741      45766.858      45766.858     -3773.3796     -3773.3796    
     18000  -58385.609     -58385.609     -58666.68      -58666.68       271.84157      271.84157      45777.483      45777.483     -4512.7375     -4512.7375    
Loop time of 122.449 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.706 ns/day, 34.014 hours/ns, 8.167 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.11     | 122.11     | 122.11     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050834   | 0.050834   | 0.050834   |   0.0 |  0.04
Output  | 0.00010265 | 0.00010265 | 0.00010265 |   0.0 |  0.00
Modify  | 0.26184    | 0.26184    | 0.26184    |   0.0 |  0.21
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:  1.51969e+06 ave 1.51969e+06 max 1.51969e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519688
Ave neighs/atom = 189.961
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.130330229911, Press = -4.1321058980499
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  -58385.609     -58385.609     -58666.68      -58666.68       271.84157      271.84157      45777.483      45777.483     -4512.7375     -4512.7375    
     19000  -58379.62      -58379.62      -58663.887     -58663.887      274.93236      274.93236      45746.91       45746.91      -1239.839      -1239.839     
Loop time of 122.419 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.706 ns/day, 34.005 hours/ns, 8.169 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.08     | 122.08     | 122.08     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050625   | 0.050625   | 0.050625   |   0.0 |  0.04
Output  | 0.00010233 | 0.00010233 | 0.00010233 |   0.0 |  0.00
Modify  | 0.26184    | 0.26184    | 0.26184    |   0.0 |  0.21
Other   |            | 0.0293     |            |       |  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 = 1519706
Ave neighs/atom = 189.96325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.095142967924, Press = -2.72922402627755
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  -58379.62      -58379.62      -58663.887     -58663.887      274.93236      274.93236      45746.91       45746.91      -1239.839      -1239.839     
     20000  -58387.255     -58387.255     -58669.462     -58669.462      272.93994      272.93994      45726.51       45726.51       203.97142      203.97142    
Loop time of 122.417 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.706 ns/day, 34.005 hours/ns, 8.169 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.08     | 122.08     | 122.08     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050636   | 0.050636   | 0.050636   |   0.0 |  0.04
Output  | 9.9597e-05 | 9.9597e-05 | 9.9597e-05 |   0.0 |  0.00
Modify  | 0.26171    | 0.26171    | 0.26171    |   0.0 |  0.21
Other   |            | 0.02909    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51978e+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 = 273.040109103585, Press = -1.75821578608898
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  -58387.255     -58387.255     -58669.462     -58669.462      272.93994      272.93994      45726.51       45726.51       203.97142      203.97142    
     21000  -58381.829     -58381.829     -58665.611     -58665.611      274.4632       274.4632       45716.587      45716.587      1434.4267      1434.4267    
Loop time of 122.332 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.706 ns/day, 33.981 hours/ns, 8.174 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    | 121.99     | 121.99     | 121.99     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050572   | 0.050572   | 0.050572   |   0.0 |  0.04
Output  | 7.7565e-05 | 7.7565e-05 | 7.7565e-05 |   0.0 |  0.00
Modify  | 0.26172    | 0.26172    | 0.26172    |   0.0 |  0.21
Other   |            | 0.02919    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:   1.5198e+06 ave  1.5198e+06 max  1.5198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519802
Ave neighs/atom = 189.97525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.084778683697, Press = -0.766593860914484
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  -58381.829     -58381.829     -58665.611     -58665.611      274.4632       274.4632       45716.587      45716.587      1434.4267      1434.4267    
     22000  -58383.659     -58383.659     -58664.794     -58664.794      271.90363      271.90363      45704.726      45704.726      2499.0685      2499.0685    
Loop time of 122.466 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.705 ns/day, 34.018 hours/ns, 8.166 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.13     | 122.13     | 122.13     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050508   | 0.050508   | 0.050508   |   0.0 |  0.04
Output  | 9.5309e-05 | 9.5309e-05 | 9.5309e-05 |   0.0 |  0.00
Modify  | 0.26137    | 0.26137    | 0.26137    |   0.0 |  0.21
Other   |            | 0.02919    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51976e+06 ave 1.51976e+06 max 1.51976e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519762
Ave neighs/atom = 189.97025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.124143428336, Press = 0.86963113108024
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  -58383.659     -58383.659     -58664.794     -58664.794      271.90363      271.90363      45704.726      45704.726      2499.0685      2499.0685    
     23000  -58390.59      -58390.59      -58671.005     -58671.005      271.20697      271.20697      45675.211      45675.211      4869.4017      4869.4017    
Loop time of 122.363 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.706 ns/day, 33.990 hours/ns, 8.172 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.02     | 122.02     | 122.02     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050592   | 0.050592   | 0.050592   |   0.0 |  0.04
Output  | 9.7062e-05 | 9.7062e-05 | 9.7062e-05 |   0.0 |  0.00
Modify  | 0.26177    | 0.26177    | 0.26177    |   0.0 |  0.21
Other   |            | 0.0291     |            |       |  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:  1.51982e+06 ave 1.51982e+06 max 1.51982e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519822
Ave neighs/atom = 189.97775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.12341023174, Press = 3.96843670166564
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  -58390.59      -58390.59      -58671.005     -58671.005      271.20697      271.20697      45675.211      45675.211      4869.4017      4869.4017    
     24000  -58381.643     -58381.643     -58667.709     -58667.709      276.67232      276.67232      45702.273      45702.273      2684.1115      2684.1115    
Loop time of 122.143 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.707 ns/day, 33.929 hours/ns, 8.187 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 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050383   | 0.050383   | 0.050383   |   0.0 |  0.04
Output  | 0.00010344 | 0.00010344 | 0.00010344 |   0.0 |  0.00
Modify  | 0.26195    | 0.26195    | 0.26195    |   0.0 |  0.21
Other   |            | 0.02918    |            |       |  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:  1.51983e+06 ave 1.51983e+06 max 1.51983e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519834
Ave neighs/atom = 189.97925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.083256046095, Press = 5.86057356377272
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  -58381.643     -58381.643     -58667.709     -58667.709      276.67232      276.67232      45702.273      45702.273      2684.1115      2684.1115    
     25000  -58384.098     -58384.098     -58666.615     -58666.615      273.23959      273.23959      45726.505      45726.505      390.29957      390.29957    
Loop time of 122.511 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.705 ns/day, 34.031 hours/ns, 8.163 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.17     | 122.17     | 122.17     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050555   | 0.050555   | 0.050555   |   0.0 |  0.04
Output  | 0.00010025 | 0.00010025 | 0.00010025 |   0.0 |  0.00
Modify  | 0.26207    | 0.26207    | 0.26207    |   0.0 |  0.21
Other   |            | 0.02916    |            |       |  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 = 1519776
Ave neighs/atom = 189.972
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.093348752334, Press = 4.02800981874546
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -58384.098     -58384.098     -58666.615     -58666.615      273.23959      273.23959      45726.505      45726.505      390.29957      390.29957    
     26000  -58375.418     -58375.418     -58660.971     -58660.971      276.17591      276.17591      45743.366      45743.366     -600.48383     -600.48383    
Loop time of 122.506 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.705 ns/day, 34.029 hours/ns, 8.163 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.16     | 122.16     | 122.16     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050657   | 0.050657   | 0.050657   |   0.0 |  0.04
Output  | 0.00010187 | 0.00010187 | 0.00010187 |   0.0 |  0.00
Modify  | 0.26151    | 0.26151    | 0.26151    |   0.0 |  0.21
Other   |            | 0.02915    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51973e+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 = 273.145803978208, Press = 3.33770835371416
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -58375.418     -58375.418     -58660.971     -58660.971      276.17591      276.17591      45743.366      45743.366     -600.48383     -600.48383    
     27000  -58380.119     -58380.119     -58664.429     -58664.429      274.97414      274.97414      45750.509      45750.509     -1590.0669     -1590.0669    
Loop time of 122.476 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.705 ns/day, 34.021 hours/ns, 8.165 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.13     | 122.13     | 122.13     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0507     | 0.0507     | 0.0507     |   0.0 |  0.04
Output  | 9.9877e-05 | 9.9877e-05 | 9.9877e-05 |   0.0 |  0.00
Modify  | 0.26162    | 0.26162    | 0.26162    |   0.0 |  0.21
Other   |            | 0.02906    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51974e+06 ave 1.51974e+06 max 1.51974e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519744
Ave neighs/atom = 189.968
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.141895214655, Press = 3.07050335345694
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -58380.119     -58380.119     -58664.429     -58664.429      274.97414      274.97414      45750.509      45750.509     -1590.0669     -1590.0669    
     28000  -58386.655     -58386.655     -58664.12      -58664.12       268.35393      268.35393      45775.319      45775.319     -4229.3475     -4229.3475    
Loop time of 122.302 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.706 ns/day, 33.973 hours/ns, 8.176 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    | 121.96     | 121.96     | 121.96     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050811   | 0.050811   | 0.050811   |   0.0 |  0.04
Output  | 9.9677e-05 | 9.9677e-05 | 9.9677e-05 |   0.0 |  0.00
Modify  | 0.26167    | 0.26167    | 0.26167    |   0.0 |  0.21
Other   |            | 0.02917    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51971e+06 ave 1.51971e+06 max 1.51971e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519708
Ave neighs/atom = 189.9635
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.158766268893, Press = 2.1975392503746
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -58386.655     -58386.655     -58664.12      -58664.12       268.35393      268.35393      45775.319      45775.319     -4229.3475     -4229.3475    
     29000  -58382.778     -58382.778     -58662.767     -58662.767      270.7949       270.7949       45782.597      45782.597     -4696.3556     -4696.3556    
Loop time of 122.45 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.706 ns/day, 34.014 hours/ns, 8.167 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.11     | 122.11     | 122.11     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050528   | 0.050528   | 0.050528   |   0.0 |  0.04
Output  | 9.9336e-05 | 9.9336e-05 | 9.9336e-05 |   0.0 |  0.00
Modify  | 0.26177    | 0.26177    | 0.26177    |   0.0 |  0.21
Other   |            | 0.02911    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51972e+06 ave 1.51972e+06 max 1.51972e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519718
Ave neighs/atom = 189.96475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
45731.6409711359

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0