# 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 4.94974747300148*${_u_distance}
variable latticeconst_converted equal 4.94974747300148*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.94974747300148
Lattice spacing in x,y,z = 4.9497475 4.9497475 4.9497475
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (49.497475 49.497475 49.497475)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (49.497475 49.497475 49.497475)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 207.2*${_u_mass}
variable mass_converted equal 207.2*1

kim_interactions Pb

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

kim interactions Pb
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimLee_2017_MgPb__MO_325675357262_002
pair_coeff * * Pb
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 121268.813318623    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.813318623/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.813318623/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.813318623/(1*1*${_u_distance})
variable      V0_metal equal 121268.813318623/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 121268.813318623*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 121268.813318623 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_325675357262_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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -7998.1292     -7998.1292     -8160          -8160           313.15         313.15         121268.81      121268.81      1425.7349      1425.7349    
      1000  -7810.8199     -7810.8199     -7982.425      -7982.425       331.98175      331.98175      124574.13      124574.13      284.04567      284.04567    
Loop time of 60.546 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.427 ns/day, 16.818 hours/ns, 16.516 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    | 60.36      | 60.36      | 60.36      |   0.0 | 99.69
Neigh   | 0.033738   | 0.033738   | 0.033738   |   0.0 |  0.06
Comm    | 0.022494   | 0.022494   | 0.022494   |   0.0 |  0.04
Output  | 0.00016247 | 0.00016247 | 0.00016247 |   0.0 |  0.00
Modify  | 0.11852    | 0.11852    | 0.11852    |   0.0 |  0.20
Other   |            | 0.01088    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5835 ave        5835 max        5835 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:       283770 ave      283770 max      283770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283770
Ave neighs/atom = 70.9425
Neighbor list builds = 3
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -7810.8199     -7810.8199     -7982.425      -7982.425       331.98175      331.98175      124574.13      124574.13      284.04567      284.04567    
      2000  -7825.5097     -7825.5097     -7986.9647     -7986.9647      312.34556      312.34556      124655.27      124655.27     -253.88873     -253.88873    
Loop time of 59.5952 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.450 ns/day, 16.554 hours/ns, 16.780 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    | 59.411     | 59.411     | 59.411     |   0.0 | 99.69
Neigh   | 0.033668   | 0.033668   | 0.033668   |   0.0 |  0.06
Comm    | 0.02221    | 0.02221    | 0.02221    |   0.0 |  0.04
Output  | 6.9089e-05 | 6.9089e-05 | 6.9089e-05 |   0.0 |  0.00
Modify  | 0.11771    | 0.11771    | 0.11771    |   0.0 |  0.20
Other   |            | 0.01061    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       281382 ave      281382 max      281382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281382
Ave neighs/atom = 70.3455
Neighbor list builds = 3
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -7825.5097     -7825.5097     -7986.9647     -7986.9647      312.34556      312.34556      124655.27      124655.27     -253.88873     -253.88873    
      3000  -7820.9589     -7820.9589     -7983.2474     -7983.2474      313.95802      313.95802      124679.62      124679.62     -46.804218     -46.804218    
Loop time of 59.6903 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.447 ns/day, 16.581 hours/ns, 16.753 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    | 59.506     | 59.506     | 59.506     |   0.0 | 99.69
Neigh   | 0.033735   | 0.033735   | 0.033735   |   0.0 |  0.06
Comm    | 0.022217   | 0.022217   | 0.022217   |   0.0 |  0.04
Output  | 7.2196e-05 | 7.2196e-05 | 7.2196e-05 |   0.0 |  0.00
Modify  | 0.11768    | 0.11768    | 0.11768    |   0.0 |  0.20
Other   |            | 0.01055    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5836 ave        5836 max        5836 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:       281308 ave      281308 max      281308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281308
Ave neighs/atom = 70.327
Neighbor list builds = 3
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -7820.9589     -7820.9589     -7983.2474     -7983.2474      313.95802      313.95802      124679.62      124679.62     -46.804218     -46.804218    
      4000  -7827.53       -7827.53       -7986.7672     -7986.7672      308.05505      308.05505      124578.87      124578.87      92.801496      92.801496    
Loop time of 59.7649 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.446 ns/day, 16.601 hours/ns, 16.732 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    | 59.581     | 59.581     | 59.581     |   0.0 | 99.69
Neigh   | 0.033735   | 0.033735   | 0.033735   |   0.0 |  0.06
Comm    | 0.022374   | 0.022374   | 0.022374   |   0.0 |  0.04
Output  | 6.9761e-05 | 6.9761e-05 | 6.9761e-05 |   0.0 |  0.00
Modify  | 0.1175     | 0.1175     | 0.1175     |   0.0 |  0.20
Other   |            | 0.01058    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       281244 ave      281244 max      281244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281244
Ave neighs/atom = 70.311
Neighbor list builds = 3
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -7827.53       -7827.53       -7986.7672     -7986.7672      308.05505      308.05505      124578.87      124578.87      92.801496      92.801496    
      5000  -7820.5865     -7820.5865     -7986.9578     -7986.9578      321.85657      321.85657      124525.2       124525.2       328.51407      328.51407    
Loop time of 59.4749 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.453 ns/day, 16.521 hours/ns, 16.814 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    | 59.291     | 59.291     | 59.291     |   0.0 | 99.69
Neigh   | 0.033622   | 0.033622   | 0.033622   |   0.0 |  0.06
Comm    | 0.022198   | 0.022198   | 0.022198   |   0.0 |  0.04
Output  | 4.8841e-05 | 4.8841e-05 | 4.8841e-05 |   0.0 |  0.00
Modify  | 0.11797    | 0.11797    | 0.11797    |   0.0 |  0.20
Other   |            | 0.01057    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5840 ave        5840 max        5840 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:       279904 ave      279904 max      279904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279904
Ave neighs/atom = 69.976
Neighbor list builds = 3
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 = 320.132397407954, Press = 135.936794916582
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -7820.5865     -7820.5865     -7986.9578     -7986.9578      321.85657      321.85657      124525.2       124525.2       328.51407      328.51407    
      6000  -7831.3694     -7831.3694     -7993.5584     -7993.5584      313.76556      313.76556      124500.58      124500.58     -50.837061     -50.837061    
Loop time of 59.8845 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.443 ns/day, 16.635 hours/ns, 16.699 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    | 59.696     | 59.696     | 59.696     |   0.0 | 99.69
Neigh   | 0.033783   | 0.033783   | 0.033783   |   0.0 |  0.06
Comm    | 0.022224   | 0.022224   | 0.022224   |   0.0 |  0.04
Output  | 5.2078e-05 | 5.2078e-05 | 5.2078e-05 |   0.0 |  0.00
Modify  | 0.12199    | 0.12199    | 0.12199    |   0.0 |  0.20
Other   |            | 0.01056    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       281234 ave      281234 max      281234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281234
Ave neighs/atom = 70.3085
Neighbor list builds = 3
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 = 313.849902634571, Press = 9.39009798159171
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -7831.3694     -7831.3694     -7993.5584     -7993.5584      313.76556      313.76556      124500.58      124500.58     -50.837061     -50.837061    
      7000  -7829.6005     -7829.6005     -7990.8683     -7990.8683      311.98337      311.98337      124573.52      124573.52     -192.29316     -192.29316    
Loop time of 59.7322 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.446 ns/day, 16.592 hours/ns, 16.741 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    | 59.533     | 59.533     | 59.533     |   0.0 | 99.67
Neigh   | 0.044856   | 0.044856   | 0.044856   |   0.0 |  0.08
Comm    | 0.022339   | 0.022339   | 0.022339   |   0.0 |  0.04
Output  | 4.9803e-05 | 4.9803e-05 | 4.9803e-05 |   0.0 |  0.00
Modify  | 0.12184    | 0.12184    | 0.12184    |   0.0 |  0.20
Other   |            | 0.01056    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       280674 ave      280674 max      280674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280674
Ave neighs/atom = 70.1685
Neighbor list builds = 4
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 = 313.317146141619, Press = 4.2150657017808
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -7829.6005     -7829.6005     -7990.8683     -7990.8683      311.98337      311.98337      124573.52      124573.52     -192.29316     -192.29316    
      8000  -7828.6996     -7828.6996     -7992.4525     -7992.4525      316.7911       316.7911       124538.61      124538.61     -148.07        -148.07       
Loop time of 59.5622 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.451 ns/day, 16.545 hours/ns, 16.789 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    | 59.374     | 59.374     | 59.374     |   0.0 | 99.68
Neigh   | 0.033704   | 0.033704   | 0.033704   |   0.0 |  0.06
Comm    | 0.022231   | 0.022231   | 0.022231   |   0.0 |  0.04
Output  | 5.0915e-05 | 5.0915e-05 | 5.0915e-05 |   0.0 |  0.00
Modify  | 0.12188    | 0.12188    | 0.12188    |   0.0 |  0.20
Other   |            | 0.01057    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5838 ave        5838 max        5838 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:       281222 ave      281222 max      281222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281222
Ave neighs/atom = 70.3055
Neighbor list builds = 3
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 = 313.333464127703, Press = 8.95924874100194
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -7828.6996     -7828.6996     -7992.4525     -7992.4525      316.7911       316.7911       124538.61      124538.61     -148.07        -148.07       
      9000  -7832.1383     -7832.1383     -7995.2945     -7995.2945      315.63683      315.63683      124608.66      124608.66     -548.05887     -548.05887    
Loop time of 59.8381 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.444 ns/day, 16.622 hours/ns, 16.712 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    | 59.65      | 59.65      | 59.65      |   0.0 | 99.69
Neigh   | 0.033646   | 0.033646   | 0.033646   |   0.0 |  0.06
Comm    | 0.02229    | 0.02229    | 0.02229    |   0.0 |  0.04
Output  | 5.1246e-05 | 5.1246e-05 | 5.1246e-05 |   0.0 |  0.00
Modify  | 0.12189    | 0.12189    | 0.12189    |   0.0 |  0.20
Other   |            | 0.0106     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5837 ave        5837 max        5837 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:       281764 ave      281764 max      281764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281764
Ave neighs/atom = 70.441
Neighbor list builds = 3
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 = 313.259900719707, Press = 3.23363651841127
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -7832.1383     -7832.1383     -7995.2945     -7995.2945      315.63683      315.63683      124608.66      124608.66     -548.05887     -548.05887    
     10000  -7826.4449     -7826.4449     -7989.8366     -7989.8366      316.0923       316.0923       124700.74      124700.74     -573.19703     -573.19703    
Loop time of 59.6519 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.448 ns/day, 16.570 hours/ns, 16.764 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    | 59.464     | 59.464     | 59.464     |   0.0 | 99.68
Neigh   | 0.033645   | 0.033645   | 0.033645   |   0.0 |  0.06
Comm    | 0.022224   | 0.022224   | 0.022224   |   0.0 |  0.04
Output  | 5.0185e-05 | 5.0185e-05 | 5.0185e-05 |   0.0 |  0.00
Modify  | 0.12158    | 0.12158    | 0.12158    |   0.0 |  0.20
Other   |            | 0.0106     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5840 ave        5840 max        5840 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:       280392 ave      280392 max      280392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280392
Ave neighs/atom = 70.098
Neighbor list builds = 3
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 = 313.318096201204, Press = 0.545879864290119
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -7826.4449     -7826.4449     -7989.8366     -7989.8366      316.0923       316.0923       124700.74      124700.74     -573.19703     -573.19703    
     11000  -7828.5362     -7828.5362     -7994.3566     -7994.3566      320.79084      320.79084      124400.08      124400.08      238.98072      238.98072    
Loop time of 59.6645 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.448 ns/day, 16.573 hours/ns, 16.760 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    | 59.465     | 59.465     | 59.465     |   0.0 | 99.67
Neigh   | 0.044799   | 0.044799   | 0.044799   |   0.0 |  0.08
Comm    | 0.02234    | 0.02234    | 0.02234    |   0.0 |  0.04
Output  | 5.0544e-05 | 5.0544e-05 | 5.0544e-05 |   0.0 |  0.00
Modify  | 0.12159    | 0.12159    | 0.12159    |   0.0 |  0.20
Other   |            | 0.01057    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       281086 ave      281086 max      281086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281086
Ave neighs/atom = 70.2715
Neighbor list builds = 4
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 = 313.665148885328, Press = -0.464289110897305
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -7828.5362     -7828.5362     -7994.3566     -7994.3566      320.79084      320.79084      124400.08      124400.08      238.98072      238.98072    
     12000  -7831.3214     -7831.3214     -7990.4134     -7990.4134      307.77437      307.77437      124426.54      124426.54      400.27135      400.27135    
Loop time of 59.7662 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.446 ns/day, 16.602 hours/ns, 16.732 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    | 59.566     | 59.566     | 59.566     |   0.0 | 99.67
Neigh   | 0.044968   | 0.044968   | 0.044968   |   0.0 |  0.08
Comm    | 0.02239    | 0.02239    | 0.02239    |   0.0 |  0.04
Output  | 5.2428e-05 | 5.2428e-05 | 5.2428e-05 |   0.0 |  0.00
Modify  | 0.12177    | 0.12177    | 0.12177    |   0.0 |  0.20
Other   |            | 0.01057    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       281176 ave      281176 max      281176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281176
Ave neighs/atom = 70.294
Neighbor list builds = 4
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 = 313.584470566146, Press = -0.282044713762605
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -7831.3214     -7831.3214     -7990.4134     -7990.4134      307.77437      307.77437      124426.54      124426.54      400.27135      400.27135    
     13000  -7828.1412     -7828.1412     -7988.0092     -7988.0092      309.2754       309.2754       124431.47      124431.47      524.62526      524.62526    
Loop time of 59.7412 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.446 ns/day, 16.595 hours/ns, 16.739 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    | 59.553     | 59.553     | 59.553     |   0.0 | 99.68
Neigh   | 0.033683   | 0.033683   | 0.033683   |   0.0 |  0.06
Comm    | 0.022315   | 0.022315   | 0.022315   |   0.0 |  0.04
Output  | 5.2439e-05 | 5.2439e-05 | 5.2439e-05 |   0.0 |  0.00
Modify  | 0.12172    | 0.12172    | 0.12172    |   0.0 |  0.20
Other   |            | 0.01061    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       280526 ave      280526 max      280526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280526
Ave neighs/atom = 70.1315
Neighbor list builds = 3
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 = 313.626660456042, Press = 2.26011817673156
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -7828.1412     -7828.1412     -7988.0092     -7988.0092      309.2754       309.2754       124431.47      124431.47      524.62526      524.62526    
     14000  -7826.3973     -7826.3973     -7990.9195     -7990.9195      318.2793       318.2793       124438.73      124438.73      370.92126      370.92126    
Loop time of 59.7418 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.446 ns/day, 16.595 hours/ns, 16.739 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    | 59.553     | 59.553     | 59.553     |   0.0 | 99.68
Neigh   | 0.033736   | 0.033736   | 0.033736   |   0.0 |  0.06
Comm    | 0.022263   | 0.022263   | 0.022263   |   0.0 |  0.04
Output  | 9.8775e-05 | 9.8775e-05 | 9.8775e-05 |   0.0 |  0.00
Modify  | 0.12173    | 0.12173    | 0.12173    |   0.0 |  0.20
Other   |            | 0.01056    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       282136 ave      282136 max      282136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282136
Ave neighs/atom = 70.534
Neighbor list builds = 3
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 = 313.510715769921, Press = 3.72297416133897
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -7826.3973     -7826.3973     -7990.9195     -7990.9195      318.2793       318.2793       124438.73      124438.73      370.92126      370.92126    
     15000  -7831.0568     -7831.0568     -7992.2472     -7992.2472      311.83389      311.83389      124517.53      124517.53     -44.183819     -44.183819    
Loop time of 59.9152 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.442 ns/day, 16.643 hours/ns, 16.690 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    | 59.715     | 59.715     | 59.715     |   0.0 | 99.67
Neigh   | 0.045002   | 0.045002   | 0.045002   |   0.0 |  0.08
Comm    | 0.022384   | 0.022384   | 0.022384   |   0.0 |  0.04
Output  | 5.0385e-05 | 5.0385e-05 | 5.0385e-05 |   0.0 |  0.00
Modify  | 0.12181    | 0.12181    | 0.12181    |   0.0 |  0.20
Other   |            | 0.01054    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       281214 ave      281214 max      281214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281214
Ave neighs/atom = 70.3035
Neighbor list builds = 4
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 = 313.55803849788, Press = 2.70566076151598
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -7831.0568     -7831.0568     -7992.2472     -7992.2472      311.83389      311.83389      124517.53      124517.53     -44.183819     -44.183819    
     16000  -7831.2612     -7831.2612     -7991.9763     -7991.9763      310.91424      310.91424      124572.34      124572.34     -232.82459     -232.82459    
Loop time of 59.8244 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.444 ns/day, 16.618 hours/ns, 16.716 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    | 59.635     | 59.635     | 59.635     |   0.0 | 99.68
Neigh   | 0.033769   | 0.033769   | 0.033769   |   0.0 |  0.06
Comm    | 0.022286   | 0.022286   | 0.022286   |   0.0 |  0.04
Output  | 5.5464e-05 | 5.5464e-05 | 5.5464e-05 |   0.0 |  0.00
Modify  | 0.12227    | 0.12227    | 0.12227    |   0.0 |  0.20
Other   |            | 0.01057    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5837 ave        5837 max        5837 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:       280754 ave      280754 max      280754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280754
Ave neighs/atom = 70.1885
Neighbor list builds = 3
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 = 313.50589864567, Press = -0.0620484631477544
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -7831.2612     -7831.2612     -7991.9763     -7991.9763      310.91424      310.91424      124572.34      124572.34     -232.82459     -232.82459    
     17000  -7830.9811     -7830.9811     -7992.6964     -7992.6964      312.84925      312.84925      124607.81      124607.81     -439.87204     -439.87204    
Loop time of 59.8506 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.444 ns/day, 16.625 hours/ns, 16.708 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    | 59.662     | 59.662     | 59.662     |   0.0 | 99.69
Neigh   | 0.033762   | 0.033762   | 0.033762   |   0.0 |  0.06
Comm    | 0.022235   | 0.022235   | 0.022235   |   0.0 |  0.04
Output  | 5.1757e-05 | 5.1757e-05 | 5.1757e-05 |   0.0 |  0.00
Modify  | 0.12171    | 0.12171    | 0.12171    |   0.0 |  0.20
Other   |            | 0.01055    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       281498 ave      281498 max      281498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281498
Ave neighs/atom = 70.3745
Neighbor list builds = 3
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 = 313.439205910992, Press = 0.860859627570345
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -7830.9811     -7830.9811     -7992.6964     -7992.6964      312.84925      312.84925      124607.81      124607.81     -439.87204     -439.87204    
     18000  -7829.0865     -7829.0865     -7990.9313     -7990.9313      313.09987      313.09987      124549.02      124549.02     -94.599358     -94.599358    
Loop time of 59.8073 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.445 ns/day, 16.613 hours/ns, 16.720 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    | 59.619     | 59.619     | 59.619     |   0.0 | 99.69
Neigh   | 0.033655   | 0.033655   | 0.033655   |   0.0 |  0.06
Comm    | 0.022199   | 0.022199   | 0.022199   |   0.0 |  0.04
Output  | 4.9503e-05 | 4.9503e-05 | 4.9503e-05 |   0.0 |  0.00
Modify  | 0.12169    | 0.12169    | 0.12169    |   0.0 |  0.20
Other   |            | 0.01053    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       280550 ave      280550 max      280550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280550
Ave neighs/atom = 70.1375
Neighbor list builds = 3
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 = 313.370807104006, Press = 0.50836471551215
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -7829.0865     -7829.0865     -7990.9313     -7990.9313      313.09987      313.09987      124549.02      124549.02     -94.599358     -94.599358    
     19000  -7828.4291     -7828.4291     -7989.1508     -7989.1508      310.927        310.927        124648.74      124648.74     -352.31895     -352.31895    
Loop time of 59.7066 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.447 ns/day, 16.585 hours/ns, 16.749 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    | 59.507     | 59.507     | 59.507     |   0.0 | 99.67
Neigh   | 0.044919   | 0.044919   | 0.044919   |   0.0 |  0.08
Comm    | 0.022326   | 0.022326   | 0.022326   |   0.0 |  0.04
Output  | 5.1957e-05 | 5.1957e-05 | 5.1957e-05 |   0.0 |  0.00
Modify  | 0.12171    | 0.12171    | 0.12171    |   0.0 |  0.20
Other   |            | 0.01052    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       280790 ave      280790 max      280790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280790
Ave neighs/atom = 70.1975
Neighbor list builds = 4
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 = 313.340855404336, Press = -0.875085582789503
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -7828.4291     -7828.4291     -7989.1508     -7989.1508      310.927        310.927        124648.74      124648.74     -352.31895     -352.31895    
     20000  -7826.0879     -7826.0879     -7989.4338     -7989.4338      316.00367      316.00367      124431.97      124431.97      455.72803      455.72803    
Loop time of 59.8796 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.443 ns/day, 16.633 hours/ns, 16.700 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    | 59.68      | 59.68      | 59.68      |   0.0 | 99.67
Neigh   | 0.044965   | 0.044965   | 0.044965   |   0.0 |  0.08
Comm    | 0.022368   | 0.022368   | 0.022368   |   0.0 |  0.04
Output  | 5.2318e-05 | 5.2318e-05 | 5.2318e-05 |   0.0 |  0.00
Modify  | 0.12174    | 0.12174    | 0.12174    |   0.0 |  0.20
Other   |            | 0.01052    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5839 ave        5839 max        5839 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:       280104 ave      280104 max      280104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280104
Ave neighs/atom = 70.026
Neighbor list builds = 4
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 = 313.178433411395, Press = -0.830331707121556
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -7826.0879     -7826.0879     -7989.4338     -7989.4338      316.00367      316.00367      124431.97      124431.97      455.72803      455.72803    
     21000  -7827.5842     -7827.5842     -7988.6372     -7988.6372      311.56811      311.56811      124418.94      124418.94      528.58779      528.58779    
Loop time of 59.5493 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.451 ns/day, 16.541 hours/ns, 16.793 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    | 59.361     | 59.361     | 59.361     |   0.0 | 99.68
Neigh   | 0.033656   | 0.033656   | 0.033656   |   0.0 |  0.06
Comm    | 0.022297   | 0.022297   | 0.022297   |   0.0 |  0.04
Output  | 5.1857e-05 | 5.1857e-05 | 5.1857e-05 |   0.0 |  0.00
Modify  | 0.12177    | 0.12177    | 0.12177    |   0.0 |  0.20
Other   |            | 0.01056    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5831 ave        5831 max        5831 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:       280632 ave      280632 max      280632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280632
Ave neighs/atom = 70.158
Neighbor list builds = 3
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
124534.261719048

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0