# 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 = 0.009 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_KimKoLee_2020_NaSn__MO_329881861557_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_329881861557_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.314 | 4.314 | 4.314 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      1290.6205      1290.6205    
      1000  -24360.066     -24360.066     -24723.481     -24723.481      351.48201      351.48201      288233.97      288233.97     -641.81673     -641.81673    
Loop time of 119.958 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.720 ns/day, 33.322 hours/ns, 8.336 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    | 118.25     | 118.25     | 118.25     |   0.0 | 98.57
Neigh   | 0.052644   | 0.052644   | 0.052644   |   0.0 |  0.04
Comm    | 0.20546    | 0.20546    | 0.20546    |   0.0 |  0.17
Output  | 0.00028243 | 0.00028243 | 0.00028243 |   0.0 |  0.00
Modify  | 1.2943     | 1.2943     | 1.2943     |   0.0 |  1.08
Other   |            | 0.1593     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6554 ave        6554 max        6554 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:       265714 ave      265714 max      265714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265714
Ave neighs/atom = 33.21425
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 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      351.48201      351.48201      288233.97      288233.97     -641.81673     -641.81673    
      2000  -24373.987     -24373.987     -24706.36      -24706.36       321.4598       321.4598       288003.99      288003.99      156.78628      156.78628    
Loop time of 115.122 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.751 ns/day, 31.978 hours/ns, 8.686 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    | 113.32     | 113.32     | 113.32     |   0.0 | 98.44
Neigh   | 0.15839    | 0.15839    | 0.15839    |   0.0 |  0.14
Comm    | 0.20482    | 0.20482    | 0.20482    |   0.0 |  0.18
Output  | 0.00027636 | 0.00027636 | 0.00027636 |   0.0 |  0.00
Modify  | 1.2769     | 1.2769     | 1.2769     |   0.0 |  1.11
Other   |            | 0.1573     |            |       |  0.14

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6542 ave        6542 max        6542 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:       265174 ave      265174 max      265174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265174
Ave neighs/atom = 33.14675
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 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       321.4598       321.4598       288003.99      288003.99      156.78628      156.78628    
      3000  -24364.718     -24364.718     -24716.125     -24716.125      339.86841      339.86841      288115.45      288115.45     -280.20439     -280.20439    
Loop time of 115.438 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.748 ns/day, 32.066 hours/ns, 8.663 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    | 113.64     | 113.64     | 113.64     |   0.0 | 98.44
Neigh   | 0.15842    | 0.15842    | 0.15842    |   0.0 |  0.14
Comm    | 0.20769    | 0.20769    | 0.20769    |   0.0 |  0.18
Output  | 0.00031581 | 0.00031581 | 0.00031581 |   0.0 |  0.00
Modify  | 1.2767     | 1.2767     | 1.2767     |   0.0 |  1.11
Other   |            | 0.1569     |            |       |  0.14

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6578 ave        6578 max        6578 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:       265392 ave      265392 max      265392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265392
Ave neighs/atom = 33.174
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 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      339.86841      339.86841      288115.45      288115.45     -280.20439     -280.20439    
      4000  -24353.056     -24353.056     -24718.432     -24718.432      353.37771      353.37771      288455.87      288455.87     -110.97944     -110.97944    
Loop time of 115.4 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.749 ns/day, 32.056 hours/ns, 8.665 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    | 113.6      | 113.6      | 113.6      |   0.0 | 98.44
Neigh   | 0.15855    | 0.15855    | 0.15855    |   0.0 |  0.14
Comm    | 0.20514    | 0.20514    | 0.20514    |   0.0 |  0.18
Output  | 0.0002759  | 0.0002759  | 0.0002759  |   0.0 |  0.00
Modify  | 1.2779     | 1.2779     | 1.2779     |   0.0 |  1.11
Other   |            | 0.1573     |            |       |  0.14

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6535 ave        6535 max        6535 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:       265106 ave      265106 max      265106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265106
Ave neighs/atom = 33.13825
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 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      353.37771      353.37771      288455.87      288455.87     -110.97944     -110.97944    
      5000  -24384.485     -24384.485     -24718.684     -24718.684      323.22429      323.22429      288008.72      288008.72      59.039449      59.039449    
Loop time of 115.515 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.748 ns/day, 32.088 hours/ns, 8.657 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    | 113.71     | 113.71     | 113.71     |   0.0 | 98.44
Neigh   | 0.15848    | 0.15848    | 0.15848    |   0.0 |  0.14
Comm    | 0.20706    | 0.20706    | 0.20706    |   0.0 |  0.18
Output  | 0.00028581 | 0.00028581 | 0.00028581 |   0.0 |  0.00
Modify  | 1.2803     | 1.2803     | 1.2803     |   0.0 |  1.11
Other   |            | 0.1572     |            |       |  0.14

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6561 ave        6561 max        6561 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:       265148 ave      265148 max      265148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265148
Ave neighs/atom = 33.1435
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 = 328.550280318066, Press = 113.573568962897
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 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      323.22429      323.22429      288008.72      288008.72      59.039449      59.039449    
      6000  -24374.742     -24374.742     -24712.223     -24712.223      326.39917      326.39917      287795.23      287795.23      205.26502      205.26502    
Loop time of 115.573 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.748 ns/day, 32.104 hours/ns, 8.653 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    | 113.74     | 113.74     | 113.74     |   0.0 | 98.41
Neigh   | 0.15883    | 0.15883    | 0.15883    |   0.0 |  0.14
Comm    | 0.20583    | 0.20583    | 0.20583    |   0.0 |  0.18
Output  | 0.00023806 | 0.00023806 | 0.00023806 |   0.0 |  0.00
Modify  | 1.3151     | 1.3151     | 1.3151     |   0.0 |  1.14
Other   |            | 0.1578     |            |       |  0.14

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6570 ave        6570 max        6570 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:       265858 ave      265858 max      265858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265858
Ave neighs/atom = 33.23225
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 = 331.754061688401, Press = 11.0122724328738
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -24374.742     -24374.742     -24712.223     -24712.223      326.39917      326.39917      287795.23      287795.23      205.26502      205.26502    
      7000  -24379.667     -24379.667     -24719.908     -24719.908      329.06782      329.06782      288008.95      288008.95      87.71145       87.71145     
Loop time of 129.976 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.665 ns/day, 36.104 hours/ns, 7.694 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    | 127.82     | 127.82     | 127.82     |   0.0 | 98.34
Neigh   | 0.17507    | 0.17507    | 0.17507    |   0.0 |  0.13
Comm    | 0.22572    | 0.22572    | 0.22572    |   0.0 |  0.17
Output  | 0.00032537 | 0.00032537 | 0.00032537 |   0.0 |  0.00
Modify  | 1.5814     | 1.5814     | 1.5814     |   0.0 |  1.22
Other   |            | 0.1774     |            |       |  0.14

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6535 ave        6535 max        6535 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:       265254 ave      265254 max      265254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265254
Ave neighs/atom = 33.15675
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 = 332.880755873296, Press = -4.08968659766097
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 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      329.06782      329.06782      288008.95      288008.95      87.71145       87.71145     
      8000  -24375.88      -24375.88      -24725.045     -24725.045      337.70028      337.70028      288408.79      288408.79     -390.10221     -390.10221    
Loop time of 133.691 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.646 ns/day, 37.136 hours/ns, 7.480 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    | 131.45     | 131.45     | 131.45     |   0.0 | 98.33
Neigh   | 0.17284    | 0.17284    | 0.17284    |   0.0 |  0.13
Comm    | 0.23369    | 0.23369    | 0.23369    |   0.0 |  0.17
Output  | 0.00024299 | 0.00024299 | 0.00024299 |   0.0 |  0.00
Modify  | 1.6484     | 1.6484     | 1.6484     |   0.0 |  1.23
Other   |            | 0.1828     |            |       |  0.14

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6602 ave        6602 max        6602 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:       265664 ave      265664 max      265664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265664
Ave neighs/atom = 33.208
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 = 333.033435169117, Press = -0.370795205513175
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 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      337.70028      337.70028      288408.79      288408.79     -390.10221     -390.10221    
      9000  -24375.108     -24375.108     -24715.421     -24715.421      329.138        329.138        288276.42      288276.42     -326.12956     -326.12956    
Loop time of 133.692 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.646 ns/day, 37.137 hours/ns, 7.480 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    | 131.46     | 131.46     | 131.46     |   0.0 | 98.33
Neigh   | 0.17405    | 0.17405    | 0.17405    |   0.0 |  0.13
Comm    | 0.2328     | 0.2328     | 0.2328     |   0.0 |  0.17
Output  | 0.00038838 | 0.00038838 | 0.00038838 |   0.0 |  0.00
Modify  | 1.6448     | 1.6448     | 1.6448     |   0.0 |  1.23
Other   |            | 0.1827     |            |       |  0.14

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6537 ave        6537 max        6537 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:       265212 ave      265212 max      265212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265212
Ave neighs/atom = 33.1515
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 = 332.857723656643, Press = 2.84262070700118
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -24375.108     -24375.108     -24715.421     -24715.421      329.138        329.138        288276.42      288276.42     -326.12956     -326.12956    
     10000  -24375.635     -24375.635     -24716.985     -24716.985      330.14108      330.14108      288116.45      288116.45     -48.596156     -48.596156    
Loop time of 133.497 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.647 ns/day, 37.082 hours/ns, 7.491 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    | 131.26     | 131.26     | 131.26     |   0.0 | 98.32
Neigh   | 0.1732     | 0.1732     | 0.1732     |   0.0 |  0.13
Comm    | 0.23203    | 0.23203    | 0.23203    |   0.0 |  0.17
Output  | 0.00024197 | 0.00024197 | 0.00024197 |   0.0 |  0.00
Modify  | 1.6518     | 1.6518     | 1.6518     |   0.0 |  1.24
Other   |            | 0.1819     |            |       |  0.14

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6551 ave        6551 max        6551 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:       265198 ave      265198 max      265198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265198
Ave neighs/atom = 33.14975
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 = 333.144864284804, Press = 3.2157536006391
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 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      330.14108      330.14108      288116.45      288116.45     -48.596156     -48.596156    
     11000  -24374.865     -24374.865     -24723.78      -24723.78       337.45794      337.45794      287834.38      287834.38      295.4903       295.4903     
Loop time of 133.796 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.646 ns/day, 37.166 hours/ns, 7.474 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    | 131.56     | 131.56     | 131.56     |   0.0 | 98.33
Neigh   | 0.17304    | 0.17304    | 0.17304    |   0.0 |  0.13
Comm    | 0.23322    | 0.23322    | 0.23322    |   0.0 |  0.17
Output  | 0.00036224 | 0.00036224 | 0.00036224 |   0.0 |  0.00
Modify  | 1.6477     | 1.6477     | 1.6477     |   0.0 |  1.23
Other   |            | 0.1831     |            |       |  0.14

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6546 ave        6546 max        6546 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:       265316 ave      265316 max      265316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265316
Ave neighs/atom = 33.1645
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 = 333.108286285206, Press = 2.06861060269361
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -24374.865     -24374.865     -24723.78      -24723.78       337.45794      337.45794      287834.38      287834.38      295.4903       295.4903     
     12000  -24369.959     -24369.959     -24720.208     -24720.208      338.7473       338.7473       288169.35      288169.35      42.030838      42.030838    
Loop time of 133.745 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.646 ns/day, 37.152 hours/ns, 7.477 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 131.53     | 131.53     | 131.53     |   0.0 | 98.34
Neigh   | 0.17126    | 0.17126    | 0.17126    |   0.0 |  0.13
Comm    | 0.22952    | 0.22952    | 0.22952    |   0.0 |  0.17
Output  | 0.00028479 | 0.00028479 | 0.00028479 |   0.0 |  0.00
Modify  | 1.6384     | 1.6384     | 1.6384     |   0.0 |  1.22
Other   |            | 0.1803     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6513 ave        6513 max        6513 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:       265528 ave      265528 max      265528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265528
Ave neighs/atom = 33.191
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 = 332.940746106287, Press = 0.123410870983826
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 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     -24720.208     -24720.208      338.7473       338.7473       288169.35      288169.35      42.030838      42.030838    
     13000  -24376.814     -24376.814     -24722.107     -24722.107      333.95503      333.95503      288195.85      288195.85     -148.15663     -148.15663    
Loop time of 133.738 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.646 ns/day, 37.150 hours/ns, 7.477 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    | 131.51     | 131.51     | 131.51     |   0.0 | 98.33
Neigh   | 0.17104    | 0.17104    | 0.17104    |   0.0 |  0.13
Comm    | 0.22976    | 0.22976    | 0.22976    |   0.0 |  0.17
Output  | 0.00024241 | 0.00024241 | 0.00024241 |   0.0 |  0.00
Modify  | 1.6502     | 1.6502     | 1.6502     |   0.0 |  1.23
Other   |            | 0.1797     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6583 ave        6583 max        6583 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:       265630 ave      265630 max      265630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265630
Ave neighs/atom = 33.20375
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 = 332.908360069432, Press = 0.331421893451144
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -24376.814     -24376.814     -24722.107     -24722.107      333.95503      333.95503      288195.85      288195.85     -148.15663     -148.15663    
     14000  -24368.598     -24368.598     -24715.112     -24715.112      335.13549      335.13549      288158.24      288158.24     -46.878732     -46.878732    
Loop time of 133.277 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.648 ns/day, 37.021 hours/ns, 7.503 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    | 131        | 131        | 131        |   0.0 | 98.29
Neigh   | 0.22904    | 0.22904    | 0.22904    |   0.0 |  0.17
Comm    | 0.22853    | 0.22853    | 0.22853    |   0.0 |  0.17
Output  | 0.00027537 | 0.00027537 | 0.00027537 |   0.0 |  0.00
Modify  | 1.6355     | 1.6355     | 1.6355     |   0.0 |  1.23
Other   |            | 0.1801     |            |       |  0.14

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6534 ave        6534 max        6534 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:       265240 ave      265240 max      265240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265240
Ave neighs/atom = 33.155
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 = 332.869736597474, Press = 1.32390882350328
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 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      335.13549      335.13549      288158.24      288158.24     -46.878732     -46.878732    
     15000  -24381.192     -24381.192     -24722.994     -24722.994      330.57901      330.57901      287956.78      287956.78      86.897053      86.897053    
Loop time of 133.28 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.648 ns/day, 37.022 hours/ns, 7.503 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    | 131.06     | 131.06     | 131.06     |   0.0 | 98.33
Neigh   | 0.17096    | 0.17096    | 0.17096    |   0.0 |  0.13
Comm    | 0.22747    | 0.22747    | 0.22747    |   0.0 |  0.17
Output  | 0.00035554 | 0.00035554 | 0.00035554 |   0.0 |  0.00
Modify  | 1.6424     | 1.6424     | 1.6424     |   0.0 |  1.23
Other   |            | 0.1793     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6564 ave        6564 max        6564 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:       265252 ave      265252 max      265252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265252
Ave neighs/atom = 33.1565
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 = 332.949558275906, Press = 1.85403220770643
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 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      330.57901      330.57901      287956.78      287956.78      86.897053      86.897053    
     16000  -24373.198     -24373.198     -24714.625     -24714.625      330.21508      330.21508      287681.99      287681.99      470.39172      470.39172    
Loop time of 133.43 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.648 ns/day, 37.064 hours/ns, 7.495 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    | 131.21     | 131.21     | 131.21     |   0.0 | 98.34
Neigh   | 0.17123    | 0.17123    | 0.17123    |   0.0 |  0.13
Comm    | 0.22882    | 0.22882    | 0.22882    |   0.0 |  0.17
Output  | 0.0002873  | 0.0002873  | 0.0002873  |   0.0 |  0.00
Modify  | 1.6375     | 1.6375     | 1.6375     |   0.0 |  1.23
Other   |            | 0.1803     |            |       |  0.14

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6519 ave        6519 max        6519 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:       265426 ave      265426 max      265426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265426
Ave neighs/atom = 33.17825
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 = 332.860649924095, Press = 1.37059992224199
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 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      330.21508      330.21508      287681.99      287681.99      470.39172      470.39172    
     17000  -24368.705     -24368.705     -24714.587     -24714.587      334.52424      334.52424      287873.54      287873.54      246.79818      246.79818    
Loop time of 133.138 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.649 ns/day, 36.983 hours/ns, 7.511 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    | 130.93     | 130.93     | 130.93     |   0.0 | 98.34
Neigh   | 0.17138    | 0.17138    | 0.17138    |   0.0 |  0.13
Comm    | 0.22608    | 0.22608    | 0.22608    |   0.0 |  0.17
Output  | 0.00023946 | 0.00023946 | 0.00023946 |   0.0 |  0.00
Modify  | 1.6344     | 1.6344     | 1.6344     |   0.0 |  1.23
Other   |            | 0.1791     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6534 ave        6534 max        6534 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:       265342 ave      265342 max      265342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265342
Ave neighs/atom = 33.16775
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 = 332.757042200906, Press = -0.477377804715209
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 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     -24714.587     -24714.587      334.52424      334.52424      287873.54      287873.54      246.79818      246.79818    
     18000  -24369.977     -24369.977     -24713.444     -24713.444      332.18906      332.18906      288326.5       288326.5      -331.53493     -331.53493    
Loop time of 132.619 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.651 ns/day, 36.839 hours/ns, 7.540 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    | 130.4      | 130.4      | 130.4      |   0.0 | 98.33
Neigh   | 0.17191    | 0.17191    | 0.17191    |   0.0 |  0.13
Comm    | 0.22797    | 0.22797    | 0.22797    |   0.0 |  0.17
Output  | 0.00036885 | 0.00036885 | 0.00036885 |   0.0 |  0.00
Modify  | 1.6316     | 1.6316     | 1.6316     |   0.0 |  1.23
Other   |            | 0.1821     |            |       |  0.14

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6542 ave        6542 max        6542 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:       265170 ave      265170 max      265170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265170
Ave neighs/atom = 33.14625
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 = 332.787349484313, Press = 0.207638124452978
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 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      332.18906      332.18906      288326.5       288326.5      -331.53493     -331.53493    
     19000  -24376.12      -24376.12      -24716.6       -24716.6        329.29985      329.29985      288085.84      288085.84     -21.930305     -21.930305    
Loop time of 132.497 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.652 ns/day, 36.805 hours/ns, 7.547 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    | 130.28     | 130.28     | 130.28     |   0.0 | 98.33
Neigh   | 0.17088    | 0.17088    | 0.17088    |   0.0 |  0.13
Comm    | 0.22826    | 0.22826    | 0.22826    |   0.0 |  0.17
Output  | 0.00032179 | 0.00032179 | 0.00032179 |   0.0 |  0.00
Modify  | 1.6383     | 1.6383     | 1.6383     |   0.0 |  1.24
Other   |            | 0.1814     |            |       |  0.14

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6531 ave        6531 max        6531 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:       264848 ave      264848 max      264848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 264848
Ave neighs/atom = 33.106
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 = 332.93947106874, Press = 0.726274647378241
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.314 | 4.314 | 4.314 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -24376.12      -24376.12      -24716.6       -24716.6        329.29985      329.29985      288085.84      288085.84     -21.930305     -21.930305    
     20000  -24380.293     -24380.293     -24726.755     -24726.755      335.08481      335.08481      287977.34      287977.34      98.432905      98.432905    
Loop time of 133.758 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.646 ns/day, 37.155 hours/ns, 7.476 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    | 131.52     | 131.52     | 131.52     |   0.0 | 98.33
Neigh   | 0.17261    | 0.17261    | 0.17261    |   0.0 |  0.13
Comm    | 0.22914    | 0.22914    | 0.22914    |   0.0 |  0.17
Output  | 0.0003164  | 0.0003164  | 0.0003164  |   0.0 |  0.00
Modify  | 1.6502     | 1.6502     | 1.6502     |   0.0 |  1.23
Other   |            | 0.1816     |            |       |  0.14

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6566 ave        6566 max        6566 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:       265276 ave      265276 max      265276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265276
Ave neighs/atom = 33.1595
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 = 333.019117634977, Press = 0.774716790255835
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.315 | 4.315 | 4.315 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      335.08481      335.08481      287977.34      287977.34      98.432905      98.432905    
     21000  -24367.129     -24367.129     -24714.237     -24714.237      335.71046      335.71046      287918.64      287918.64      258.49751      258.49751    
Loop time of 122.294 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.706 ns/day, 33.971 hours/ns, 8.177 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.31     | 120.31     | 120.31     |   0.0 | 98.38
Neigh   | 0.16354    | 0.16354    | 0.16354    |   0.0 |  0.13
Comm    | 0.21433    | 0.21433    | 0.21433    |   0.0 |  0.18
Output  | 0.000241   | 0.000241   | 0.000241   |   0.0 |  0.00
Modify  | 1.4417     | 1.4417     | 1.4417     |   0.0 |  1.18
Other   |            | 0.1669     |            |       |  0.14

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6538 ave        6538 max        6538 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:       265034 ave      265034 max      265034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 265034
Ave neighs/atom = 33.12925
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
288070.588572546

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0