# 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 6.581419467926026*${_u_distance}
variable latticeconst_converted equal 6.581419467926026*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  6.58141946792603
Lattice spacing in x,y,z = 6.5814195 6.5814195 6.5814195
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (65.814195 65.814195 65.814195)
  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 (65.814195 65.814195 65.814195)
  create_atoms CPU = 0.011 seconds

variable mass_converted equal 118.71*${_u_mass}
variable mass_converted equal 118.71*1

kim_interactions Sn

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

kim interactions Sn
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KoKimKwon_2018_Sn__MO_129364204512_002
pair_coeff * * Sn
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 118.71

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 285074.72533011    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 285074.72533011/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 285074.72533011/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 285074.72533011/(1*1*${_u_distance})
variable      V0_metal equal 285074.72533011/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 285074.72533011*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 285074.72533011 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_129364204512_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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.307 | 4.307 | 4.307 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -24733.044     -24733.044     -25077.505     -25077.505      333.15         333.15         285074.73      285074.73      1290.6243      1290.6243    
      1000  -24360.066     -24360.066     -24723.481     -24723.481      351.48197      351.48197      288233.98      288233.98     -641.81889     -641.81889    
Loop time of 143.358 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.603 ns/day, 39.822 hours/ns, 6.976 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.46     | 141.46     | 141.46     |   0.0 | 98.67
Neigh   | 0.067935   | 0.067935   | 0.067935   |   0.0 |  0.05
Comm    | 0.21541    | 0.21541    | 0.21541    |   0.0 |  0.15
Output  | 0.00033212 | 0.00033212 | 0.00033212 |   0.0 |  0.00
Modify  | 1.4499     | 1.4499     | 1.4499     |   0.0 |  1.01
Other   |            | 0.1696     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6718 ave        6718 max        6718 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:       282384 ave      282384 max      282384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282384
Ave neighs/atom = 35.298
Neighbor list builds = 1
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -24360.066     -24360.066     -24723.481     -24723.481      351.48197      351.48197      288233.98      288233.98     -641.81889     -641.81889    
      2000  -24373.987     -24373.987     -24706.36      -24706.36       321.45976      321.45976      288003.98      288003.98      156.79017      156.79017    
Loop time of 136.109 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.635 ns/day, 37.808 hours/ns, 7.347 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.26     | 134.26     | 134.26     |   0.0 | 98.64
Neigh   | 0.18087    | 0.18087    | 0.18087    |   0.0 |  0.13
Comm    | 0.20451    | 0.20451    | 0.20451    |   0.0 |  0.15
Output  | 0.00032822 | 0.00032822 | 0.00032822 |   0.0 |  0.00
Modify  | 1.3014     | 1.3014     | 1.3014     |   0.0 |  0.96
Other   |            | 0.1581     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6714 ave        6714 max        6714 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:       282566 ave      282566 max      282566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282566
Ave neighs/atom = 35.32075
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -24373.987     -24373.987     -24706.36      -24706.36       321.45976      321.45976      288003.98      288003.98      156.79017      156.79017    
      3000  -24364.718     -24364.718     -24716.125     -24716.125      339.86833      339.86833      288115.45      288115.45     -280.20772     -280.20772    
Loop time of 134.692 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.641 ns/day, 37.414 hours/ns, 7.424 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.88     | 132.88     | 132.88     |   0.0 | 98.65
Neigh   | 0.18052    | 0.18052    | 0.18052    |   0.0 |  0.13
Comm    | 0.20054    | 0.20054    | 0.20054    |   0.0 |  0.15
Output  | 0.00028468 | 0.00028468 | 0.00028468 |   0.0 |  0.00
Modify  | 1.2782     | 1.2782     | 1.2782     |   0.0 |  0.95
Other   |            | 0.157      |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6719 ave        6719 max        6719 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:       282774 ave      282774 max      282774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282774
Ave neighs/atom = 35.34675
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -24364.718     -24364.718     -24716.125     -24716.125      339.86833      339.86833      288115.45      288115.45     -280.20772     -280.20772    
      4000  -24353.056     -24353.056     -24718.432     -24718.432      353.37768      353.37768      288455.87      288455.87     -110.97347     -110.97347    
Loop time of 134.858 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.641 ns/day, 37.461 hours/ns, 7.415 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.04     | 133.04     | 133.04     |   0.0 | 98.65
Neigh   | 0.18093    | 0.18093    | 0.18093    |   0.0 |  0.13
Comm    | 0.20183    | 0.20183    | 0.20183    |   0.0 |  0.15
Output  | 0.00032705 | 0.00032705 | 0.00032705 |   0.0 |  0.00
Modify  | 1.2825     | 1.2825     | 1.2825     |   0.0 |  0.95
Other   |            | 0.1566     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6708 ave        6708 max        6708 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:       283876 ave      283876 max      283876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283876
Ave neighs/atom = 35.4845
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -24353.056     -24353.056     -24718.432     -24718.432      353.37768      353.37768      288455.87      288455.87     -110.97347     -110.97347    
      5000  -24384.485     -24384.485     -24718.684     -24718.684      323.22439      323.22439      288008.71      288008.71      59.043054      59.043054    
Loop time of 136.275 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.634 ns/day, 37.854 hours/ns, 7.338 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.41     | 134.41     | 134.41     |   0.0 | 98.63
Neigh   | 0.18327    | 0.18327    | 0.18327    |   0.0 |  0.13
Comm    | 0.2118     | 0.2118     | 0.2118     |   0.0 |  0.16
Output  | 0.00025351 | 0.00025351 | 0.00025351 |   0.0 |  0.00
Modify  | 1.3064     | 1.3064     | 1.3064     |   0.0 |  0.96
Other   |            | 0.1585     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6712 ave        6712 max        6712 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:       282764 ave      282764 max      282764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282764
Ave neighs/atom = 35.3455
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 = 328.550388391577, Press = 113.579325961845
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -24384.485     -24384.485     -24718.684     -24718.684      323.22439      323.22439      288008.71      288008.71      59.043054      59.043054    
      6000  -24374.743     -24374.743     -24712.224     -24712.224      326.39916      326.39916      287795.23      287795.23      205.26848      205.26848    
Loop time of 135.814 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.636 ns/day, 37.726 hours/ns, 7.363 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.93     | 133.93     | 133.93     |   0.0 | 98.62
Neigh   | 0.18227    | 0.18227    | 0.18227    |   0.0 |  0.13
Comm    | 0.20889    | 0.20889    | 0.20889    |   0.0 |  0.15
Output  | 0.00028168 | 0.00028168 | 0.00028168 |   0.0 |  0.00
Modify  | 1.3303     | 1.3303     | 1.3303     |   0.0 |  0.98
Other   |            | 0.1581     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6717 ave        6717 max        6717 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:       282502 ave      282502 max      282502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282502
Ave neighs/atom = 35.31275
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 = 331.754068865619, Press = 11.0125878490065
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -24374.743     -24374.743     -24712.224     -24712.224      326.39916      326.39916      287795.23      287795.23      205.26848      205.26848    
      7000  -24379.667     -24379.667     -24719.908     -24719.908      329.06779      329.06779      288008.96      288008.96      87.700646      87.700646    
Loop time of 135.434 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.638 ns/day, 37.621 hours/ns, 7.384 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.56     | 133.56     | 133.56     |   0.0 | 98.62
Neigh   | 0.1812     | 0.1812     | 0.1812     |   0.0 |  0.13
Comm    | 0.20631    | 0.20631    | 0.20631    |   0.0 |  0.15
Output  | 0.00028389 | 0.00028389 | 0.00028389 |   0.0 |  0.00
Modify  | 1.3276     | 1.3276     | 1.3276     |   0.0 |  0.98
Other   |            | 0.1584     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6713 ave        6713 max        6713 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:       282880 ave      282880 max      282880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282880
Ave neighs/atom = 35.36
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 = 332.880758094605, Press = -4.08971988305567
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -24379.667     -24379.667     -24719.908     -24719.908      329.06779      329.06779      288008.96      288008.96      87.700646      87.700646    
      8000  -24375.88      -24375.88      -24725.045     -24725.045      337.70026      337.70026      288408.8       288408.8      -390.09988     -390.09988    
Loop time of 134.659 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.642 ns/day, 37.405 hours/ns, 7.426 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.8      | 132.8      | 132.8      |   0.0 | 98.62
Neigh   | 0.18044    | 0.18044    | 0.18044    |   0.0 |  0.13
Comm    | 0.20288    | 0.20288    | 0.20288    |   0.0 |  0.15
Output  | 0.00024052 | 0.00024052 | 0.00024052 |   0.0 |  0.00
Modify  | 1.3184     | 1.3184     | 1.3184     |   0.0 |  0.98
Other   |            | 0.1581     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6721 ave        6721 max        6721 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:       282174 ave      282174 max      282174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282174
Ave neighs/atom = 35.27175
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 = 333.03343468818, Press = -0.370641950417819
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -24375.88      -24375.88      -24725.045     -24725.045      337.70026      337.70026      288408.8       288408.8      -390.09988     -390.09988    
      9000  -24375.109     -24375.109     -24715.421     -24715.421      329.13776      329.13776      288276.41      288276.41     -326.09978     -326.09978    
Loop time of 134.655 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.642 ns/day, 37.404 hours/ns, 7.426 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.79     | 132.79     | 132.79     |   0.0 | 98.62
Neigh   | 0.18053    | 0.18053    | 0.18053    |   0.0 |  0.13
Comm    | 0.2033     | 0.2033     | 0.2033     |   0.0 |  0.15
Output  | 0.00023989 | 0.00023989 | 0.00023989 |   0.0 |  0.00
Modify  | 1.3188     | 1.3188     | 1.3188     |   0.0 |  0.98
Other   |            | 0.1599     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6696 ave        6696 max        6696 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:       282322 ave      282322 max      282322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282322
Ave neighs/atom = 35.29025
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 = 332.857724547011, Press = 2.8427373443798
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -24375.109     -24375.109     -24715.421     -24715.421      329.13776      329.13776      288276.41      288276.41     -326.09978     -326.09978    
     10000  -24375.635     -24375.635     -24716.985     -24716.985      330.14115      330.14115      288116.44      288116.44     -48.579683     -48.579683    
Loop time of 134.561 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.642 ns/day, 37.378 hours/ns, 7.432 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.7      | 132.7      | 132.7      |   0.0 | 98.62
Neigh   | 0.1805     | 0.1805     | 0.1805     |   0.0 |  0.13
Comm    | 0.2023     | 0.2023     | 0.2023     |   0.0 |  0.15
Output  | 0.00028942 | 0.00028942 | 0.00028942 |   0.0 |  0.00
Modify  | 1.3186     | 1.3186     | 1.3186     |   0.0 |  0.98
Other   |            | 0.1581     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6720 ave        6720 max        6720 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:       283178 ave      283178 max      283178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283178
Ave neighs/atom = 35.39725
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 = 333.144864127272, Press = 3.2157891440995
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -24375.635     -24375.635     -24716.985     -24716.985      330.14115      330.14115      288116.44      288116.44     -48.579683     -48.579683    
     11000  -24374.864     -24374.864     -24723.78      -24723.78       337.45803      337.45803      287834.36      287834.36      295.50288      295.50288    
Loop time of 134.987 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.640 ns/day, 37.497 hours/ns, 7.408 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.11     | 133.11     | 133.11     |   0.0 | 98.61
Neigh   | 0.18117    | 0.18117    | 0.18117    |   0.0 |  0.13
Comm    | 0.20571    | 0.20571    | 0.20571    |   0.0 |  0.15
Output  | 0.00023817 | 0.00023817 | 0.00023817 |   0.0 |  0.00
Modify  | 1.3265     | 1.3265     | 1.3265     |   0.0 |  0.98
Other   |            | 0.1594     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       283202 ave      283202 max      283202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283202
Ave neighs/atom = 35.40025
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 = 333.108284476076, Press = 2.06868818481285
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -24374.864     -24374.864     -24723.78      -24723.78       337.45803      337.45803      287834.36      287834.36      295.50288      295.50288    
     12000  -24369.959     -24369.959     -24720.207     -24720.207      338.74742      338.74742      288169.34      288169.34      42.048156      42.048156    
Loop time of 135.033 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.640 ns/day, 37.509 hours/ns, 7.406 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.16     | 133.16     | 133.16     |   0.0 | 98.61
Neigh   | 0.18091    | 0.18091    | 0.18091    |   0.0 |  0.13
Comm    | 0.20566    | 0.20566    | 0.20566    |   0.0 |  0.15
Output  | 0.00024089 | 0.00024089 | 0.00024089 |   0.0 |  0.00
Modify  | 1.328      | 1.328      | 1.328      |   0.0 |  0.98
Other   |            | 0.1588     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6714 ave        6714 max        6714 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:       283258 ave      283258 max      283258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283258
Ave neighs/atom = 35.40725
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 = 332.940742908473, Press = 0.123412233667056
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -24369.959     -24369.959     -24720.207     -24720.207      338.74742      338.74742      288169.34      288169.34      42.048156      42.048156    
     13000  -24376.813     -24376.813     -24722.107     -24722.107      333.95563      333.95563      288195.85      288195.85     -148.15724     -148.15724    
Loop time of 134.965 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.640 ns/day, 37.490 hours/ns, 7.409 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.09     | 133.09     | 133.09     |   0.0 | 98.61
Neigh   | 0.18095    | 0.18095    | 0.18095    |   0.0 |  0.13
Comm    | 0.20534    | 0.20534    | 0.20534    |   0.0 |  0.15
Output  | 0.00023928 | 0.00023928 | 0.00023928 |   0.0 |  0.00
Modify  | 1.3278     | 1.3278     | 1.3278     |   0.0 |  0.98
Other   |            | 0.1593     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6724 ave        6724 max        6724 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:       282980 ave      282980 max      282980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282980
Ave neighs/atom = 35.3725
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 = 332.90836602674, Press = 0.331421211200914
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -24376.813     -24376.813     -24722.107     -24722.107      333.95563      333.95563      288195.85      288195.85     -148.15724     -148.15724    
     14000  -24368.598     -24368.598     -24715.112     -24715.112      335.13523      335.13523      288158.25      288158.25     -46.892873     -46.892873    
Loop time of 136.124 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.635 ns/day, 37.812 hours/ns, 7.346 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.17     | 134.17     | 134.17     |   0.0 | 98.57
Neigh   | 0.24219    | 0.24219    | 0.24219    |   0.0 |  0.18
Comm    | 0.20987    | 0.20987    | 0.20987    |   0.0 |  0.15
Output  | 0.00024276 | 0.00024276 | 0.00024276 |   0.0 |  0.00
Modify  | 1.3396     | 1.3396     | 1.3396     |   0.0 |  0.98
Other   |            | 0.1589     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6714 ave        6714 max        6714 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:       282934 ave      282934 max      282934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282934
Ave neighs/atom = 35.36675
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 = 332.869735997549, Press = 1.32393951963903
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -24368.598     -24368.598     -24715.112     -24715.112      335.13523      335.13523      288158.25      288158.25     -46.892873     -46.892873    
     15000  -24381.192     -24381.192     -24722.994     -24722.994      330.57895      330.57895      287956.78      287956.78      86.89787       86.89787     
Loop time of 135.973 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.635 ns/day, 37.770 hours/ns, 7.354 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.08     | 134.08     | 134.08     |   0.0 | 98.61
Neigh   | 0.18182    | 0.18182    | 0.18182    |   0.0 |  0.13
Comm    | 0.21012    | 0.21012    | 0.21012    |   0.0 |  0.15
Output  | 0.00025201 | 0.00025201 | 0.00025201 |   0.0 |  0.00
Modify  | 1.3382     | 1.3382     | 1.3382     |   0.0 |  0.98
Other   |            | 0.1594     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6723 ave        6723 max        6723 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:       282844 ave      282844 max      282844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282844
Ave neighs/atom = 35.3555
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 = 332.949558452939, Press = 1.85410373523729
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -24381.192     -24381.192     -24722.994     -24722.994      330.57895      330.57895      287956.78      287956.78      86.89787       86.89787     
     16000  -24373.198     -24373.198     -24714.625     -24714.625      330.21525      330.21525      287681.99      287681.99      470.38442      470.38442    
Loop time of 136.035 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.635 ns/day, 37.787 hours/ns, 7.351 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.14     | 134.14     | 134.14     |   0.0 | 98.61
Neigh   | 0.18202    | 0.18202    | 0.18202    |   0.0 |  0.13
Comm    | 0.20953    | 0.20953    | 0.20953    |   0.0 |  0.15
Output  | 0.00024317 | 0.00024317 | 0.00024317 |   0.0 |  0.00
Modify  | 1.3397     | 1.3397     | 1.3397     |   0.0 |  0.98
Other   |            | 0.1594     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6709 ave        6709 max        6709 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:       282720 ave      282720 max      282720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282720
Ave neighs/atom = 35.34
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 = 332.860649824632, Press = 1.3707206037665
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -24373.198     -24373.198     -24714.625     -24714.625      330.21525      330.21525      287681.99      287681.99      470.38442      470.38442    
     17000  -24368.705     -24368.705     -24714.586     -24714.586      334.52339      334.52339      287873.52      287873.52      246.83384      246.83384    
Loop time of 137.112 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.630 ns/day, 38.087 hours/ns, 7.293 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.21     | 135.21     | 135.21     |   0.0 | 98.61
Neigh   | 0.18272    | 0.18272    | 0.18272    |   0.0 |  0.13
Comm    | 0.21289    | 0.21289    | 0.21289    |   0.0 |  0.16
Output  | 0.00024358 | 0.00024358 | 0.00024358 |   0.0 |  0.00
Modify  | 1.3499     | 1.3499     | 1.3499     |   0.0 |  0.98
Other   |            | 0.1608     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6721 ave        6721 max        6721 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:       283292 ave      283292 max      283292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283292
Ave neighs/atom = 35.4115
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 = 332.757041118038, Press = -0.477150222598538
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -24368.705     -24368.705     -24714.586     -24714.586      334.52339      334.52339      287873.52      287873.52      246.83384      246.83384    
     18000  -24369.977     -24369.977     -24713.444     -24713.444      332.18873      332.18873      288326.5       288326.5      -331.53041     -331.53041    
Loop time of 136.777 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.632 ns/day, 37.994 hours/ns, 7.311 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.87     | 134.87     | 134.87     |   0.0 | 98.61
Neigh   | 0.18275    | 0.18275    | 0.18275    |   0.0 |  0.13
Comm    | 0.21507    | 0.21507    | 0.21507    |   0.0 |  0.16
Output  | 0.00029368 | 0.00029368 | 0.00029368 |   0.0 |  0.00
Modify  | 1.3478     | 1.3478     | 1.3478     |   0.0 |  0.99
Other   |            | 0.1592     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6717 ave        6717 max        6717 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:       282536 ave      282536 max      282536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282536
Ave neighs/atom = 35.317
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 = 332.787349554623, Press = 0.20761828941577
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -24369.977     -24369.977     -24713.444     -24713.444      332.18873      332.18873      288326.5       288326.5      -331.53041     -331.53041    
     19000  -24376.121     -24376.121     -24716.6       -24716.6        329.29883      329.29883      288085.84      288085.84     -21.912693     -21.912693    
Loop time of 140.23 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.616 ns/day, 38.953 hours/ns, 7.131 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.26     | 138.26     | 138.26     |   0.0 | 98.60
Neigh   | 0.18245    | 0.18245    | 0.18245    |   0.0 |  0.13
Comm    | 0.21661    | 0.21661    | 0.21661    |   0.0 |  0.15
Output  | 0.00024388 | 0.00024388 | 0.00024388 |   0.0 |  0.00
Modify  | 1.4033     | 1.4033     | 1.4033     |   0.0 |  1.00
Other   |            | 0.1631     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6713 ave        6713 max        6713 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:       282570 ave      282570 max      282570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282570
Ave neighs/atom = 35.32125
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 = 332.939458389767, Press = 0.726327050751285
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -24376.121     -24376.121     -24716.6       -24716.6        329.29883      329.29883      288085.84      288085.84     -21.912693     -21.912693    
     20000  -24380.293     -24380.293     -24726.755     -24726.755      335.08494      335.08494      287977.36      287977.36      98.415891      98.415891    
Loop time of 155.94 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.554 ns/day, 43.317 hours/ns, 6.413 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 153.66     | 153.66     | 153.66     |   0.0 | 98.54
Neigh   | 0.1974     | 0.1974     | 0.1974     |   0.0 |  0.13
Comm    | 0.23418    | 0.23418    | 0.23418    |   0.0 |  0.15
Output  | 0.00024207 | 0.00024207 | 0.00024207 |   0.0 |  0.00
Modify  | 1.6629     | 1.6629     | 1.6629     |   0.0 |  1.07
Other   |            | 0.1819     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6724 ave        6724 max        6724 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:       282358 ave      282358 max      282358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282358
Ave neighs/atom = 35.29475
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 = 333.019094932838, Press = 0.774640812017063
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -24380.293     -24380.293     -24726.755     -24726.755      335.08494      335.08494      287977.36      287977.36      98.415891      98.415891    
     21000  -24367.129     -24367.129     -24714.236     -24714.236      335.70917      335.70917      287918.68      287918.68      258.46153      258.46153    
Loop time of 155.952 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.554 ns/day, 43.320 hours/ns, 6.412 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 153.68     | 153.68     | 153.68     |   0.0 | 98.54
Neigh   | 0.19891    | 0.19891    | 0.19891    |   0.0 |  0.13
Comm    | 0.23424    | 0.23424    | 0.23424    |   0.0 |  0.15
Output  | 0.00024537 | 0.00024537 | 0.00024537 |   0.0 |  0.00
Modify  | 1.6579     | 1.6579     | 1.6579     |   0.0 |  1.06
Other   |            | 0.1814     |            |       |  0.12

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6717 ave        6717 max        6717 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:       282742 ave      282742 max      282742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282742
Ave neighs/atom = 35.34275
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
288070.59083221

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0