# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.5213917568326*${_u_distance}
variable latticeconst_converted equal 3.5213917568326*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.5213917568326
Lattice spacing in x,y,z = 3.5213918 3.5213918 3.5213918
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.213918 35.213918 35.213918)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (35.213918 35.213918 35.213918)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_002
pair_coeff * * Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43665.9617288553    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9617288553/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9617288553/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9617288553/(1*1*${_u_distance})
variable      V0_metal equal 43665.9617288553/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9617288553*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9617288553 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_050461957184_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 = 11 11 11
  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) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -17627.791     -17627.791     -17800         -17800          333.15         333.15         43665.962      43665.962      4212.3979      4212.3979    
      1000  -17442.438     -17442.438     -17628.994     -17628.994      360.90515      360.90515      44246.159      44246.159     -2220.1631     -2220.1631    
Loop time of 57.9723 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.490 ns/day, 16.103 hours/ns, 17.250 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.82      | 57.82      | 57.82      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022242   | 0.022242   | 0.022242   |   0.0 |  0.04
Output  | 0.00014989 | 0.00014989 | 0.00014989 |   0.0 |  0.00
Modify  | 0.11891    | 0.11891    | 0.11891    |   0.0 |  0.21
Other   |            | 0.01102    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       536000 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -17442.438     -17442.438     -17628.994     -17628.994      360.90515      360.90515      44246.159      44246.159     -2220.1631     -2220.1631    
      2000  -17455.219     -17455.219     -17622.72      -17622.72       324.04152      324.04152      44215.789      44215.789     -745.57916     -745.57916    
Loop time of 72.2627 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.196 ns/day, 20.073 hours/ns, 13.838 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.11      | 72.11      | 72.11      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022938   | 0.022938   | 0.022938   |   0.0 |  0.03
Output  | 8.9367e-05 | 8.9367e-05 | 8.9367e-05 |   0.0 |  0.00
Modify  | 0.11812    | 0.11812    | 0.11812    |   0.0 |  0.16
Other   |            | 0.01115    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6150 ave        6150 max        6150 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:       541164 ave      541164 max      541164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541164
Ave neighs/atom = 135.291
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -17455.219     -17455.219     -17622.72      -17622.72       324.04152      324.04152      44215.789      44215.789     -745.57916     -745.57916    
      3000  -17452.258     -17452.258     -17626.324     -17626.324      336.74169      336.74169      44192.667      44192.667      74.29429       74.29429     
Loop time of 72.0745 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.199 ns/day, 20.021 hours/ns, 13.875 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.922     | 71.922     | 71.922     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022994   | 0.022994   | 0.022994   |   0.0 |  0.03
Output  | 5.8771e-05 | 5.8771e-05 | 5.8771e-05 |   0.0 |  0.00
Modify  | 0.11817    | 0.11817    | 0.11817    |   0.0 |  0.16
Other   |            | 0.01103    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6140 ave        6140 max        6140 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:       541138 ave      541138 max      541138 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541138
Ave neighs/atom = 135.2845
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -17452.258     -17452.258     -17626.324     -17626.324      336.74169      336.74169      44192.667      44192.667      74.29429       74.29429     
      4000  -17451.338     -17451.338     -17621.658     -17621.658      329.49638      329.49638      44197.362      44197.362      352.84215      352.84215    
Loop time of 72.2286 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.196 ns/day, 20.063 hours/ns, 13.845 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.076     | 72.076     | 72.076     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023008   | 0.023008   | 0.023008   |   0.0 |  0.03
Output  | 9.1432e-05 | 9.1432e-05 | 9.1432e-05 |   0.0 |  0.00
Modify  | 0.11817    | 0.11817    | 0.11817    |   0.0 |  0.16
Other   |            | 0.01104    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6168 ave        6168 max        6168 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:       541332 ave      541332 max      541332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541332
Ave neighs/atom = 135.333
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -17451.338     -17451.338     -17621.658     -17621.658      329.49638      329.49638      44197.362      44197.362      352.84215      352.84215    
      5000  -17455.579     -17455.579     -17625.129     -17625.129      328.00619      328.00619      44196.823      44196.823     -96.089971     -96.089971    
Loop time of 72.3618 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.194 ns/day, 20.100 hours/ns, 13.819 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.21      | 72.21      | 72.21      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022807   | 0.022807   | 0.022807   |   0.0 |  0.03
Output  | 4.4905e-05 | 4.4905e-05 | 4.4905e-05 |   0.0 |  0.00
Modify  | 0.11825    | 0.11825    | 0.11825    |   0.0 |  0.16
Other   |            | 0.01106    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6193 ave        6193 max        6193 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:       541552 ave      541552 max      541552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541552
Ave neighs/atom = 135.388
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.928758592538, Press = 106.999204487491
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -17455.579     -17455.579     -17625.129     -17625.129      328.00619      328.00619      44196.823      44196.823     -96.089971     -96.089971    
      6000  -17450.432     -17450.432     -17624.655     -17624.655      337.04595      337.04595      44203.289      44203.289     -151.42561     -151.42561    
Loop time of 72.1786 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.197 ns/day, 20.050 hours/ns, 13.855 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.023     | 72.023     | 72.023     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022653   | 0.022653   | 0.022653   |   0.0 |  0.03
Output  | 4.5917e-05 | 4.5917e-05 | 4.5917e-05 |   0.0 |  0.00
Modify  | 0.12188    | 0.12188    | 0.12188    |   0.0 |  0.17
Other   |            | 0.011      |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6124 ave        6124 max        6124 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:       541396 ave      541396 max      541396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541396
Ave neighs/atom = 135.349
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.755846870127, Press = 1.47745888757915
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -17450.432     -17450.432     -17624.655     -17624.655      337.04595      337.04595      44203.289      44203.289     -151.42561     -151.42561    
      7000  -17456.513     -17456.513     -17626.056     -17626.056      327.99229      327.99229      44198.345      44198.345     -219.42516     -219.42516    
Loop time of 72.1974 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.197 ns/day, 20.055 hours/ns, 13.851 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.042     | 72.042     | 72.042     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022883   | 0.022883   | 0.022883   |   0.0 |  0.03
Output  | 4.5876e-05 | 4.5876e-05 | 4.5876e-05 |   0.0 |  0.00
Modify  | 0.12192    | 0.12192    | 0.12192    |   0.0 |  0.17
Other   |            | 0.01097    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6142 ave        6142 max        6142 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:       541308 ave      541308 max      541308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541308
Ave neighs/atom = 135.327
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.079944486156, Press = -3.32906713673501
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -17456.513     -17456.513     -17626.056     -17626.056      327.99229      327.99229      44198.345      44198.345     -219.42516     -219.42516    
      8000  -17453.155     -17453.155     -17623.551     -17623.551      329.64411      329.64411      44211.938      44211.938     -459.42732     -459.42732    
Loop time of 72.0052 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.200 ns/day, 20.001 hours/ns, 13.888 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.85      | 71.85      | 71.85      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022691   | 0.022691   | 0.022691   |   0.0 |  0.03
Output  | 4.5144e-05 | 4.5144e-05 | 4.5144e-05 |   0.0 |  0.00
Modify  | 0.12182    | 0.12182    | 0.12182    |   0.0 |  0.17
Other   |            | 0.01102    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6139 ave        6139 max        6139 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:       541232 ave      541232 max      541232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541232
Ave neighs/atom = 135.308
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.971012893057, Press = 10.7312732586789
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 = 11 11 11
  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) = 5.373 | 5.373 | 5.373 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -17453.155     -17453.155     -17623.551     -17623.551      329.64411      329.64411      44211.938      44211.938     -459.42732     -459.42732    
      9000  -17451.627     -17451.627     -17625.832     -17625.832      337.01203      337.01203      44142.929      44142.929      2244.5316      2244.5316    
Loop time of 72.1813 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.197 ns/day, 20.050 hours/ns, 13.854 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.025     | 72.025     | 72.025     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023076   | 0.023076   | 0.023076   |   0.0 |  0.03
Output  | 4.5505e-05 | 4.5505e-05 | 4.5505e-05 |   0.0 |  0.00
Modify  | 0.12178    | 0.12178    | 0.12178    |   0.0 |  0.17
Other   |            | 0.011      |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6217 ave        6217 max        6217 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:       541182 ave      541182 max      541182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541182
Ave neighs/atom = 135.2955
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.799030072755, Press = 6.04320604901739
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -17451.627     -17451.627     -17625.832     -17625.832      337.01203      337.01203      44142.929      44142.929      2244.5316      2244.5316    
     10000  -17456.735     -17456.735     -17625.018     -17625.018      325.55531      325.55531      44187.089      44187.089      321.43116      321.43116    
Loop time of 72.0778 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.199 ns/day, 20.022 hours/ns, 13.874 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.921     | 71.921     | 71.921     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023034   | 0.023034   | 0.023034   |   0.0 |  0.03
Output  | 5.1587e-05 | 5.1587e-05 | 5.1587e-05 |   0.0 |  0.00
Modify  | 0.1222     | 0.1222     | 0.1222     |   0.0 |  0.17
Other   |            | 0.01106    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6187 ave        6187 max        6187 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:       541540 ave      541540 max      541540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541540
Ave neighs/atom = 135.385
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.668946113067, Press = -14.8193044008991
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 = 11 11 11
  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) = 5.373 | 5.373 | 5.373 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -17456.735     -17456.735     -17625.018     -17625.018      325.55531      325.55531      44187.089      44187.089      321.43116      321.43116    
     11000  -17451.753     -17451.753     -17623.298     -17623.298      331.86648      331.86648      44244.467      44244.467     -1776.092      -1776.092     
Loop time of 72.1585 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.197 ns/day, 20.044 hours/ns, 13.858 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.001     | 72.001     | 72.001     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024264   | 0.024264   | 0.024264   |   0.0 |  0.03
Output  | 4.7039e-05 | 4.7039e-05 | 4.7039e-05 |   0.0 |  0.00
Modify  | 0.12209    | 0.12209    | 0.12209    |   0.0 |  0.17
Other   |            | 0.01106    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6216 ave        6216 max        6216 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:       541414 ave      541414 max      541414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541414
Ave neighs/atom = 135.3535
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.712847654078, Press = 0.457148599924211
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -17451.753     -17451.753     -17623.298     -17623.298      331.86648      331.86648      44244.467      44244.467     -1776.092      -1776.092     
     12000  -17452.947     -17452.947     -17625.882     -17625.882      334.5546       334.5546       44197.941      44197.941     -51.209703     -51.209703    
Loop time of 72.0536 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.199 ns/day, 20.015 hours/ns, 13.879 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.898     | 71.898     | 71.898     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022777   | 0.022777   | 0.022777   |   0.0 |  0.03
Output  | 4.6287e-05 | 4.6287e-05 | 4.6287e-05 |   0.0 |  0.00
Modify  | 0.12205    | 0.12205    | 0.12205    |   0.0 |  0.17
Other   |            | 0.01107    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6124 ave        6124 max        6124 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:       541120 ave      541120 max      541120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541120
Ave neighs/atom = 135.28
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.798682747649, Press = 3.98633673376395
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -17452.947     -17452.947     -17625.882     -17625.882      334.5546       334.5546       44197.941      44197.941     -51.209703     -51.209703    
     13000  -17458.215     -17458.215     -17629.014     -17629.014      330.42386      330.42386      44173.261      44173.261      512.61784      512.61784    
Loop time of 72.1973 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.197 ns/day, 20.055 hours/ns, 13.851 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.042     | 72.042     | 72.042     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022804   | 0.022804   | 0.022804   |   0.0 |  0.03
Output  | 5.4603e-05 | 5.4603e-05 | 5.4603e-05 |   0.0 |  0.00
Modify  | 0.12176    | 0.12176    | 0.12176    |   0.0 |  0.17
Other   |            | 0.01104    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6177 ave        6177 max        6177 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:       541324 ave      541324 max      541324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541324
Ave neighs/atom = 135.331
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.814794987242, Press = 0.639356731885481
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -17458.215     -17458.215     -17629.014     -17629.014      330.42386      330.42386      44173.261      44173.261      512.61784      512.61784    
     14000  -17452.529     -17452.529     -17626.984     -17626.984      337.49387      337.49387      44205.266      44205.266     -470.79183     -470.79183    
Loop time of 72.2 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.197 ns/day, 20.056 hours/ns, 13.850 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.045     | 72.045     | 72.045     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022691   | 0.022691   | 0.022691   |   0.0 |  0.03
Output  | 9.8274e-05 | 9.8274e-05 | 9.8274e-05 |   0.0 |  0.00
Modify  | 0.12167    | 0.12167    | 0.12167    |   0.0 |  0.17
Other   |            | 0.01094    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6149 ave        6149 max        6149 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:       541416 ave      541416 max      541416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541416
Ave neighs/atom = 135.354
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.752978094794, Press = -4.0165152265616
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -17452.529     -17452.529     -17626.984     -17626.984      337.49387      337.49387      44205.266      44205.266     -470.79183     -470.79183    
     15000  -17456.606     -17456.606     -17626.762     -17626.762      329.17959      329.17959      44230.393      44230.393     -1580.4399     -1580.4399    
Loop time of 72.2036 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.197 ns/day, 20.057 hours/ns, 13.850 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.048     | 72.048     | 72.048     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022877   | 0.022877   | 0.022877   |   0.0 |  0.03
Output  | 5.2188e-05 | 5.2188e-05 | 5.2188e-05 |   0.0 |  0.00
Modify  | 0.12165    | 0.12165    | 0.12165    |   0.0 |  0.17
Other   |            | 0.01104    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6193 ave        6193 max        6193 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:       541362 ave      541362 max      541362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541362
Ave neighs/atom = 135.3405
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.694449044186, Press = 0.70016482166033
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -17456.606     -17456.606     -17626.762     -17626.762      329.17959      329.17959      44230.393      44230.393     -1580.4399     -1580.4399    
     16000  -17452.02      -17452.02      -17624.94      -17624.94       334.52493      334.52493      44183.587      44183.587      652.16161      652.16161    
Loop time of 72.1837 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.197 ns/day, 20.051 hours/ns, 13.854 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.028     | 72.028     | 72.028     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022855   | 0.022855   | 0.022855   |   0.0 |  0.03
Output  | 5.4502e-05 | 5.4502e-05 | 5.4502e-05 |   0.0 |  0.00
Modify  | 0.12222    | 0.12222    | 0.12222    |   0.0 |  0.17
Other   |            | 0.01102    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6136 ave        6136 max        6136 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:       541100 ave      541100 max      541100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541100
Ave neighs/atom = 135.275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.809123052082, Press = 3.30772995716931
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 = 11 11 11
  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) = 5.373 | 5.373 | 5.373 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -17452.02      -17452.02      -17624.94      -17624.94       334.52493      334.52493      44183.587      44183.587      652.16161      652.16161    
     17000  -17457.082     -17457.082     -17628.911     -17628.911      332.41494      332.41494      44157.988      44157.988      1243.3066      1243.3066    
Loop time of 71.9813 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.200 ns/day, 19.995 hours/ns, 13.892 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.824     | 71.824     | 71.824     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024277   | 0.024277   | 0.024277   |   0.0 |  0.03
Output  | 4.2971e-05 | 4.2971e-05 | 4.2971e-05 |   0.0 |  0.00
Modify  | 0.12207    | 0.12207    | 0.12207    |   0.0 |  0.17
Other   |            | 0.01109    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6242 ave        6242 max        6242 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:       541360 ave      541360 max      541360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541360
Ave neighs/atom = 135.34
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.803600347713, Press = -2.38570181616645
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -17457.082     -17457.082     -17628.911     -17628.911      332.41494      332.41494      44157.988      44157.988      1243.3066      1243.3066    
     18000  -17453.307     -17453.307     -17625.772     -17625.772      333.64418      333.64418      44268.461      44268.461     -2871.8076     -2871.8076    
Loop time of 72.0101 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.200 ns/day, 20.003 hours/ns, 13.887 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.854     | 71.854     | 71.854     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02287    | 0.02287    | 0.02287    |   0.0 |  0.03
Output  | 5.2789e-05 | 5.2789e-05 | 5.2789e-05 |   0.0 |  0.00
Modify  | 0.12198    | 0.12198    | 0.12198    |   0.0 |  0.17
Other   |            | 0.01105    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6158 ave        6158 max        6158 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:       541398 ave      541398 max      541398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541398
Ave neighs/atom = 135.3495
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.858462339033, Press = -3.75264342166652
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -17453.307     -17453.307     -17625.772     -17625.772      333.64418      333.64418      44268.461      44268.461     -2871.8076     -2871.8076    
     19000  -17449.689     -17449.689     -17625.303     -17625.303      339.73706      339.73706      44227.66       44227.66      -1147.5537     -1147.5537    
Loop time of 71.9751 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.200 ns/day, 19.993 hours/ns, 13.894 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.819     | 71.819     | 71.819     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022824   | 0.022824   | 0.022824   |   0.0 |  0.03
Output  | 4.6848e-05 | 4.6848e-05 | 4.6848e-05 |   0.0 |  0.00
Modify  | 0.12167    | 0.12167    | 0.12167    |   0.0 |  0.17
Other   |            | 0.01108    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6180 ave        6180 max        6180 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:       540916 ave      540916 max      540916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540916
Ave neighs/atom = 135.229
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.883794559301, Press = 10.2138594184719
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -17449.689     -17449.689     -17625.303     -17625.303      339.73706      339.73706      44227.66       44227.66      -1147.5537     -1147.5537    
     20000  -17454.719     -17454.719     -17624.94      -17624.94       329.30474      329.30474      44143.098      44143.098      2210.8296      2210.8296    
Loop time of 72.0404 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.199 ns/day, 20.011 hours/ns, 13.881 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.885     | 71.885     | 71.885     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022648   | 0.022648   | 0.022648   |   0.0 |  0.03
Output  | 4.274e-05  | 4.274e-05  | 4.274e-05  |   0.0 |  0.00
Modify  | 0.12165    | 0.12165    | 0.12165    |   0.0 |  0.17
Other   |            | 0.01099    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6135 ave        6135 max        6135 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:       541264 ave      541264 max      541264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541264
Ave neighs/atom = 135.316
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.033617430778, Press = 0.714238070082781
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -17454.719     -17454.719     -17624.94      -17624.94       329.30474      329.30474      44143.098      44143.098      2210.8296      2210.8296    
     21000  -17448.247     -17448.247     -17625.524     -17625.524      342.95553      342.95553      44226.136      44226.136     -1073.5463     -1073.5463    
Loop time of 72.1355 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.198 ns/day, 20.038 hours/ns, 13.863 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.98      | 71.98      | 71.98      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022966   | 0.022966   | 0.022966   |   0.0 |  0.03
Output  | 4.8e-05    | 4.8e-05    | 4.8e-05    |   0.0 |  0.00
Modify  | 0.12166    | 0.12166    | 0.12166    |   0.0 |  0.17
Other   |            | 0.0111     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6196 ave        6196 max        6196 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:       541538 ave      541538 max      541538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541538
Ave neighs/atom = 135.3845
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.125974074019, Press = -0.993059083277483
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -17448.247     -17448.247     -17625.524     -17625.524      342.95553      342.95553      44226.136      44226.136     -1073.5463     -1073.5463    
     22000  -17456.472     -17456.472     -17625.675     -17625.675      327.33585      327.33585      44203.144      44203.144     -342.86708     -342.86708    
Loop time of 72.1514 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.197 ns/day, 20.042 hours/ns, 13.860 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.996     | 71.996     | 71.996     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022612   | 0.022612   | 0.022612   |   0.0 |  0.03
Output  | 4.3482e-05 | 4.3482e-05 | 4.3482e-05 |   0.0 |  0.00
Modify  | 0.12166    | 0.12166    | 0.12166    |   0.0 |  0.17
Other   |            | 0.011      |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6135 ave        6135 max        6135 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:       541364 ave      541364 max      541364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541364
Ave neighs/atom = 135.341
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.015990157081, Press = 1.39924656315232
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -17456.472     -17456.472     -17625.675     -17625.675      327.33585      327.33585      44203.144      44203.144     -342.86708     -342.86708    
     23000  -17454.24      -17454.24      -17627.224     -17627.224      334.64841      334.64841      44188.484      44188.484      201.50475      201.50475    
Loop time of 72.1487 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.198 ns/day, 20.041 hours/ns, 13.860 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.993     | 71.993     | 71.993     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022681   | 0.022681   | 0.022681   |   0.0 |  0.03
Output  | 4.3692e-05 | 4.3692e-05 | 4.3692e-05 |   0.0 |  0.00
Modify  | 0.1215     | 0.1215     | 0.1215     |   0.0 |  0.17
Other   |            | 0.01106    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6163 ave        6163 max        6163 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:       541388 ave      541388 max      541388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541388
Ave neighs/atom = 135.347
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.995783109412, Press = 0.979972234406015
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -17454.24      -17454.24      -17627.224     -17627.224      334.64841      334.64841      44188.484      44188.484      201.50475      201.50475    
     24000  -17448.083     -17448.083     -17625.523     -17625.523      343.26817      343.26817      44189.593      44189.593      520.17925      520.17925    
Loop time of 72.2123 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.196 ns/day, 20.059 hours/ns, 13.848 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.057     | 72.057     | 72.057     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022876   | 0.022876   | 0.022876   |   0.0 |  0.03
Output  | 4.5526e-05 | 4.5526e-05 | 4.5526e-05 |   0.0 |  0.00
Modify  | 0.1218     | 0.1218     | 0.1218     |   0.0 |  0.17
Other   |            | 0.01105    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6192 ave        6192 max        6192 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:       541308 ave      541308 max      541308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541308
Ave neighs/atom = 135.327
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.945880403112, Press = -0.632894119491814
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -17448.083     -17448.083     -17625.523     -17625.523      343.26817      343.26817      44189.593      44189.593      520.17925      520.17925    
     25000  -17453.516     -17453.516     -17626.155     -17626.155      333.98077      333.98077      44233.501      44233.501     -1419.0046     -1419.0046    
Loop time of 72.1299 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.198 ns/day, 20.036 hours/ns, 13.864 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.974     | 71.974     | 71.974     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022871   | 0.022871   | 0.022871   |   0.0 |  0.03
Output  | 4.6177e-05 | 4.6177e-05 | 4.6177e-05 |   0.0 |  0.00
Modify  | 0.12171    | 0.12171    | 0.12171    |   0.0 |  0.17
Other   |            | 0.01107    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6188 ave        6188 max        6188 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:       541306 ave      541306 max      541306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541306
Ave neighs/atom = 135.3265
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.005702789752, Press = -1.13996628628328
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -17453.516     -17453.516     -17626.155     -17626.155      333.98077      333.98077      44233.501      44233.501     -1419.0046     -1419.0046    
     26000  -17453.12      -17453.12      -17624.714     -17624.714      331.96071      331.96071      44215.553      44215.553     -802.28649     -802.28649    
Loop time of 72.1637 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.197 ns/day, 20.045 hours/ns, 13.857 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.008     | 72.008     | 72.008     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022823   | 0.022823   | 0.022823   |   0.0 |  0.03
Output  | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 |   0.0 |  0.00
Modify  | 0.12166    | 0.12166    | 0.12166    |   0.0 |  0.17
Other   |            | 0.01108    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6175 ave        6175 max        6175 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:       541174 ave      541174 max      541174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541174
Ave neighs/atom = 135.2935
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.019134579687, Press = 2.93514286299517
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -17453.12      -17453.12      -17624.714     -17624.714      331.96071      331.96071      44215.553      44215.553     -802.28649     -802.28649    
     27000  -17452.052     -17452.052     -17624.295     -17624.295      333.21529      333.21529      44136.713      44136.713      2670.8557      2670.8557    
Loop time of 72.1901 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.197 ns/day, 20.053 hours/ns, 13.852 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.034     | 72.034     | 72.034     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022736   | 0.022736   | 0.022736   |   0.0 |  0.03
Output  | 4.3321e-05 | 4.3321e-05 | 4.3321e-05 |   0.0 |  0.00
Modify  | 0.12187    | 0.12187    | 0.12187    |   0.0 |  0.17
Other   |            | 0.01105    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6155 ave        6155 max        6155 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:       541298 ave      541298 max      541298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541298
Ave neighs/atom = 135.3245
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.953530899243, Press = 1.02848873159479
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 = 11 11 11
  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) = 5.373 | 5.373 | 5.373 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -17452.052     -17452.052     -17624.295     -17624.295      333.21529      333.21529      44136.713      44136.713      2670.8557      2670.8557    
     28000  -17455.764     -17455.764     -17629.096     -17629.096      335.32152      335.32152      44201.047      44201.047     -479.95483     -479.95483    
Loop time of 72.1348 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.198 ns/day, 20.037 hours/ns, 13.863 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.978     | 71.978     | 71.978     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024028   | 0.024028   | 0.024028   |   0.0 |  0.03
Output  | 4.4925e-05 | 4.4925e-05 | 4.4925e-05 |   0.0 |  0.00
Modify  | 0.12162    | 0.12162    | 0.12162    |   0.0 |  0.17
Other   |            | 0.01106    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6219 ave        6219 max        6219 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:       541618 ave      541618 max      541618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541618
Ave neighs/atom = 135.4045
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.95557295038, Press = -1.38011466889651
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -17455.764     -17455.764     -17629.096     -17629.096      335.32152      335.32152      44201.047      44201.047     -479.95483     -479.95483    
     29000  -17452.687     -17452.687     -17625.874     -17625.874      335.0428       335.0428       44215.933      44215.933     -792.9837      -792.9837     
Loop time of 72.1145 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.198 ns/day, 20.032 hours/ns, 13.867 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.959     | 71.959     | 71.959     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022891   | 0.022891   | 0.022891   |   0.0 |  0.03
Output  | 4.3672e-05 | 4.3672e-05 | 4.3672e-05 |   0.0 |  0.00
Modify  | 0.12168    | 0.12168    | 0.12168    |   0.0 |  0.17
Other   |            | 0.01106    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6198 ave        6198 max        6198 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:       541252 ave      541252 max      541252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541252
Ave neighs/atom = 135.313
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.974762346183, Press = 0.461353027042455
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -17452.687     -17452.687     -17625.874     -17625.874      335.0428       335.0428       44215.933      44215.933     -792.9837      -792.9837     
     30000  -17456.733     -17456.733     -17627.9       -17627.9        331.13353      331.13353      44192.389      44192.389      5.4289686      5.4289686    
Loop time of 72.1056 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.198 ns/day, 20.029 hours/ns, 13.869 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.95      | 71.95      | 71.95      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022787   | 0.022787   | 0.022787   |   0.0 |  0.03
Output  | 4.4453e-05 | 4.4453e-05 | 4.4453e-05 |   0.0 |  0.00
Modify  | 0.12156    | 0.12156    | 0.12156    |   0.0 |  0.17
Other   |            | 0.01101    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6188 ave        6188 max        6188 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:       541332 ave      541332 max      541332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541332
Ave neighs/atom = 135.333
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.050451126834, Press = 0.598924551656163
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 = 11 11 11
  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) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -17456.733     -17456.733     -17627.9       -17627.9        331.13353      331.13353      44192.389      44192.389      5.4289686      5.4289686    
     31000  -17452.035     -17452.035     -17624.155     -17624.155      332.97801      332.97801      44192.394      44192.394      352.10952      352.10952    
Loop time of 72.1175 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.198 ns/day, 20.033 hours/ns, 13.866 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.959     | 71.959     | 71.959     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023016   | 0.023016   | 0.023016   |   0.0 |  0.03
Output  | 0.00017286 | 0.00017286 | 0.00017286 |   0.0 |  0.00
Modify  | 0.12306    | 0.12306    | 0.12306    |   0.0 |  0.17
Other   |            | 0.01185    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6176 ave        6176 max        6176 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:       541326 ave      541326 max      541326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541326
Ave neighs/atom = 135.3315
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
44197.5365893622

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0