# 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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  -17648.467     -17648.467     -17800         -17800          293.15         293.15         43665.962      43665.962      3706.6291      3706.6291    
      1000  -17486.006     -17486.006     -17651.226     -17651.226      319.63082      319.63082      44116.766      44116.766      330.31527      330.31527    
Loop time of 57.6765 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.498 ns/day, 16.021 hours/ns, 17.338 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    | 57.524     | 57.524     | 57.524     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022136   | 0.022136   | 0.022136   |   0.0 |  0.04
Output  | 0.00015673 | 0.00015673 | 0.00015673 |   0.0 |  0.00
Modify  | 0.11878    | 0.11878    | 0.11878    |   0.0 |  0.21
Other   |            | 0.01124    |            |       |  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  -17486.006     -17486.006     -17651.226     -17651.226      319.63082      319.63082      44116.766      44116.766      330.31527      330.31527    
      2000  -17496.658     -17496.658     -17644.548     -17644.548      286.10313      286.10313      44120.4        44120.4        470.28777      470.28777    
Loop time of 73.2003 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.180 ns/day, 20.333 hours/ns, 13.661 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    | 73.047     | 73.047     | 73.047     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023311   | 0.023311   | 0.023311   |   0.0 |  0.03
Output  | 9.9757e-05 | 9.9757e-05 | 9.9757e-05 |   0.0 |  0.00
Modify  | 0.1184     | 0.1184     | 0.1184     |   0.0 |  0.16
Other   |            | 0.0111     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6169 ave        6169 max        6169 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:       541348 ave      541348 max      541348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541348
Ave neighs/atom = 135.337
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  -17496.658     -17496.658     -17644.548     -17644.548      286.10313      286.10313      44120.4        44120.4        470.28777      470.28777    
      3000  -17494.713     -17494.713     -17646.82      -17646.82       294.26117      294.26117      44131.774      44131.774     -20.700445     -20.700445    
Loop time of 72.986 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.184 ns/day, 20.274 hours/ns, 13.701 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    | 72.834     | 72.834     | 72.834     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023091   | 0.023091   | 0.023091   |   0.0 |  0.03
Output  | 9.1562e-05 | 9.1562e-05 | 9.1562e-05 |   0.0 |  0.00
Modify  | 0.11787    | 0.11787    | 0.11787    |   0.0 |  0.16
Other   |            | 0.01105    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6147 ave        6147 max        6147 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:       541244 ave      541244 max      541244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541244
Ave neighs/atom = 135.311
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  -17494.713     -17494.713     -17646.82      -17646.82       294.26117      294.26117      44131.774      44131.774     -20.700445     -20.700445    
      4000  -17493.404     -17493.404     -17639.59      -17639.59       282.80607      282.80607      44138.243      44138.243      342.52412      342.52412    
Loop time of 73.0932 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.182 ns/day, 20.304 hours/ns, 13.681 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.941     | 72.941     | 72.941     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023136   | 0.023136   | 0.023136   |   0.0 |  0.03
Output  | 7.6112e-05 | 7.6112e-05 | 7.6112e-05 |   0.0 |  0.00
Modify  | 0.11781    | 0.11781    | 0.11781    |   0.0 |  0.16
Other   |            | 0.01088    |            |       |  0.01

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:       541170 ave      541170 max      541170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541170
Ave neighs/atom = 135.2925
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  -17493.404     -17493.404     -17639.59      -17639.59       282.80607      282.80607      44138.243      44138.243      342.52412      342.52412    
      5000  -17497.494     -17497.494     -17646.97      -17646.97       289.1716       289.1716       44142.905      44142.905     -546.79983     -546.79983    
Loop time of 73.0913 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.182 ns/day, 20.303 hours/ns, 13.682 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    | 72.939     | 72.939     | 72.939     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023222   | 0.023222   | 0.023222   |   0.0 |  0.03
Output  | 5.7978e-05 | 5.7978e-05 | 5.7978e-05 |   0.0 |  0.00
Modify  | 0.1182     | 0.1182     | 0.1182     |   0.0 |  0.16
Other   |            | 0.01098    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6169 ave        6169 max        6169 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:       541418 ave      541418 max      541418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541418
Ave neighs/atom = 135.3545
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 = 293.801183154269, Press = -211.833256304835
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  -17497.494     -17497.494     -17646.97      -17646.97       289.1716       289.1716       44142.905      44142.905     -546.79983     -546.79983    
      6000  -17492.5       -17492.5       -17645.749     -17645.749      296.47145      296.47145      44132.56       44132.56       102.18623      102.18623    
Loop time of 72.97 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.184 ns/day, 20.269 hours/ns, 13.704 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    | 72.814     | 72.814     | 72.814     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023079   | 0.023079   | 0.023079   |   0.0 |  0.03
Output  | 7.2416e-05 | 7.2416e-05 | 7.2416e-05 |   0.0 |  0.00
Modify  | 0.12208    | 0.12208    | 0.12208    |   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:           6126 ave        6126 max        6126 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:       541238 ave      541238 max      541238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541238
Ave neighs/atom = 135.3095
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 = 292.855616323849, Press = -48.2723046705353
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  -17492.5       -17492.5       -17645.749     -17645.749      296.47145      296.47145      44132.56       44132.56       102.18623      102.18623    
      7000  -17498.057     -17498.057     -17646.886     -17646.886      287.91878      287.91878      44080.404      44080.404      1947.2928      1947.2928    
Loop time of 73.3041 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.179 ns/day, 20.362 hours/ns, 13.642 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    | 73.148     | 73.148     | 73.148     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023229   | 0.023229   | 0.023229   |   0.0 |  0.03
Output  | 6.397e-05  | 6.397e-05  | 6.397e-05  |   0.0 |  0.00
Modify  | 0.12185    | 0.12185    | 0.12185    |   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:           6152 ave        6152 max        6152 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:       541204 ave      541204 max      541204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541204
Ave neighs/atom = 135.301
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 = 293.087988187324, Press = -25.3701963722029
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  -17498.057     -17498.057     -17646.886     -17646.886      287.91878      287.91878      44080.404      44080.404      1947.2928      1947.2928    
      8000  -17495.635     -17495.635     -17648.83      -17648.83       296.36522      296.36522      44081.08       44081.08       1912.1766      1912.1766    
Loop time of 72.934 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.185 ns/day, 20.259 hours/ns, 13.711 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    | 72.778     | 72.778     | 72.778     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023155   | 0.023155   | 0.023155   |   0.0 |  0.03
Output  | 5.2007e-05 | 5.2007e-05 | 5.2007e-05 |   0.0 |  0.00
Modify  | 0.12172    | 0.12172    | 0.12172    |   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:           6152 ave        6152 max        6152 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:       541438 ave      541438 max      541438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541438
Ave neighs/atom = 135.3595
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 = 293.037115268784, Press = -4.39126927064618
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  -17495.635     -17495.635     -17648.83      -17648.83       296.36522      296.36522      44081.08       44081.08       1912.1766      1912.1766    
      9000  -17493.017     -17493.017     -17649.247     -17649.247      302.23815      302.23815      44115.1        44115.1        639.19204      639.19204    
Loop time of 73.0508 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.183 ns/day, 20.292 hours/ns, 13.689 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    | 72.895     | 72.895     | 72.895     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02345    | 0.02345    | 0.02345    |   0.0 |  0.03
Output  | 5.6036e-05 | 5.6036e-05 | 5.6036e-05 |   0.0 |  0.00
Modify  | 0.12173    | 0.12173    | 0.12173    |   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:           6237 ave        6237 max        6237 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:       541342 ave      541342 max      541342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541342
Ave neighs/atom = 135.3355
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 = 292.889695241981, Press = 3.06424218084629
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  -17493.017     -17493.017     -17649.247     -17649.247      302.23815      302.23815      44115.1        44115.1        639.19204      639.19204    
     10000  -17499.236     -17499.236     -17647.848     -17647.848      287.5012       287.5012       44118.68       44118.68       341.38715      341.38715    
Loop time of 73.0245 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.183 ns/day, 20.285 hours/ns, 13.694 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    | 72.869     | 72.869     | 72.869     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023068   | 0.023068   | 0.023068   |   0.0 |  0.03
Output  | 7.1624e-05 | 7.1624e-05 | 7.1624e-05 |   0.0 |  0.00
Modify  | 0.12166    | 0.12166    | 0.12166    |   0.0 |  0.17
Other   |            | 0.01103    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6114 ave        6114 max        6114 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:       541282 ave      541282 max      541282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541282
Ave neighs/atom = 135.3205
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 = 292.775589846054, Press = 4.14949924849627
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  -17499.236     -17499.236     -17647.848     -17647.848      287.5012       287.5012       44118.68       44118.68       341.38715      341.38715    
     11000  -17493.738     -17493.738     -17644.961     -17644.961      292.55135      292.55135      44137.582      44137.582     -78.057168     -78.057168    
Loop time of 73.0346 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.183 ns/day, 20.287 hours/ns, 13.692 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    | 72.878     | 72.878     | 72.878     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023536   | 0.023536   | 0.023536   |   0.0 |  0.03
Output  | 6.8859e-05 | 6.8859e-05 | 6.8859e-05 |   0.0 |  0.00
Modify  | 0.12167    | 0.12167    | 0.12167    |   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:           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:       541310 ave      541310 max      541310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541310
Ave neighs/atom = 135.3275
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 = 292.907182376223, Press = 1.66249670243604
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  -17493.738     -17493.738     -17644.961     -17644.961      292.55135      292.55135      44137.582      44137.582     -78.057168     -78.057168    
     12000  -17498.359     -17498.359     -17647.763     -17647.763      289.03146      289.03146      44130.661      44130.661     -91.208873     -91.208873    
Loop time of 72.9325 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.185 ns/day, 20.259 hours/ns, 13.711 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    | 72.776     | 72.776     | 72.776     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023125   | 0.023125   | 0.023125   |   0.0 |  0.03
Output  | 6.6535e-05 | 6.6535e-05 | 6.6535e-05 |   0.0 |  0.00
Modify  | 0.12181    | 0.12181    | 0.12181    |   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:           6104 ave        6104 max        6104 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:       541192 ave      541192 max      541192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541192
Ave neighs/atom = 135.298
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 = 292.912310411864, Press = -1.46055325489873
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  -17498.359     -17498.359     -17647.763     -17647.763      289.03146      289.03146      44130.661      44130.661     -91.208873     -91.208873    
     13000  -17492.644     -17492.644     -17641.396     -17641.396      287.77237      287.77237      44138.116      44138.116      185.78801      185.78801    
Loop time of 73.1625 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.181 ns/day, 20.323 hours/ns, 13.668 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    | 73.006     | 73.006     | 73.006     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023344   | 0.023344   | 0.023344   |   0.0 |  0.03
Output  | 4.4905e-05 | 4.4905e-05 | 4.4905e-05 |   0.0 |  0.00
Modify  | 0.12166    | 0.12166    | 0.12166    |   0.0 |  0.17
Other   |            | 0.01096    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6190 ave        6190 max        6190 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:       541210 ave      541210 max      541210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541210
Ave neighs/atom = 135.3025
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 = 292.802659168392, Press = -1.88012277805064
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  -17492.644     -17492.644     -17641.396     -17641.396      287.77237      287.77237      44138.116      44138.116      185.78801      185.78801    
     14000  -17496.361     -17496.361     -17645.239     -17645.239      288.01318      288.01318      44134.065      44134.065     -50.517629     -50.517629    
Loop time of 73.1424 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.181 ns/day, 20.317 hours/ns, 13.672 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    | 72.986     | 72.986     | 72.986     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023087   | 0.023087   | 0.023087   |   0.0 |  0.03
Output  | 8.9819e-05 | 8.9819e-05 | 8.9819e-05 |   0.0 |  0.00
Modify  | 0.12188    | 0.12188    | 0.12188    |   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:           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:       541256 ave      541256 max      541256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541256
Ave neighs/atom = 135.314
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 = 292.84735987475, Press = -1.58853885852308
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  -17496.361     -17496.361     -17645.239     -17645.239      288.01318      288.01318      44134.065      44134.065     -50.517629     -50.517629    
     15000  -17495.291     -17495.291     -17645.565     -17645.565      290.71426      290.71426      44124.339      44124.339      410.30167      410.30167    
Loop time of 73.1778 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.181 ns/day, 20.327 hours/ns, 13.665 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    | 73.022     | 73.022     | 73.022     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023356   | 0.023356   | 0.023356   |   0.0 |  0.03
Output  | 6.8228e-05 | 6.8228e-05 | 6.8228e-05 |   0.0 |  0.00
Modify  | 0.12182    | 0.12182    | 0.12182    |   0.0 |  0.17
Other   |            | 0.01095    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6189 ave        6189 max        6189 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"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.055098338308, Press = -4.97005147572933
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  -17495.291     -17495.291     -17645.565     -17645.565      290.71426      290.71426      44124.339      44124.339      410.30167      410.30167    
     16000  -17492.646     -17492.646     -17644.499     -17644.499      293.77136      293.77136      44087.527      44087.527      2051.4201      2051.4201    
Loop time of 73.2119 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.180 ns/day, 20.337 hours/ns, 13.659 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    | 73.056     | 73.056     | 73.056     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023122   | 0.023122   | 0.023122   |   0.0 |  0.03
Output  | 5.4712e-05 | 5.4712e-05 | 5.4712e-05 |   0.0 |  0.00
Modify  | 0.12187    | 0.12187    | 0.12187    |   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:           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:       541246 ave      541246 max      541246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541246
Ave neighs/atom = 135.3115
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 = 293.180051829487, Press = -4.11683604305588
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  -17492.646     -17492.646     -17644.499     -17644.499      293.77136      293.77136      44087.527      44087.527      2051.4201      2051.4201    
     17000  -17499.192     -17499.192     -17647.18      -17647.18       286.29305      286.29305      44070.325      44070.325      2389.428       2389.428     
Loop time of 73.145 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.181 ns/day, 20.318 hours/ns, 13.671 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    | 72.989     | 72.989     | 72.989     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023401   | 0.023401   | 0.023401   |   0.0 |  0.03
Output  | 4.4905e-05 | 4.4905e-05 | 4.4905e-05 |   0.0 |  0.00
Modify  | 0.12169    | 0.12169    | 0.12169    |   0.0 |  0.17
Other   |            | 0.01087    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6209 ave        6209 max        6209 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:       541464 ave      541464 max      541464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541464
Ave neighs/atom = 135.366
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 = 293.165076283607, Press = -1.10442882084764
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  -17499.192     -17499.192     -17647.18      -17647.18       286.29305      286.29305      44070.325      44070.325      2389.428       2389.428     
     18000  -17491.756     -17491.756     -17645.439     -17645.439      297.30981      297.30981      44102.828      44102.828      1324.238       1324.238     
Loop time of 73.0128 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.183 ns/day, 20.281 hours/ns, 13.696 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    | 72.857     | 72.857     | 72.857     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023061   | 0.023061   | 0.023061   |   0.0 |  0.03
Output  | 5.5264e-05 | 5.5264e-05 | 5.5264e-05 |   0.0 |  0.00
Modify  | 0.12182    | 0.12182    | 0.12182    |   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:           6152 ave        6152 max        6152 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:       541504 ave      541504 max      541504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541504
Ave neighs/atom = 135.376
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 = 293.067616701257, Press = 0.32089576385891
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   
     18000  -17491.756     -17491.756     -17645.439     -17645.439      297.30981      297.30981      44102.828      44102.828      1324.238       1324.238     
     19000  -17498.392     -17498.392     -17646.543     -17646.543      286.60804      286.60804      44116.388      44116.388      614.09209      614.09209    
Loop time of 73.0208 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.183 ns/day, 20.284 hours/ns, 13.695 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    | 72.865     | 72.865     | 72.865     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023169   | 0.023169   | 0.023169   |   0.0 |  0.03
Output  | 4.9883e-05 | 4.9883e-05 | 4.9883e-05 |   0.0 |  0.00
Modify  | 0.12168    | 0.12168    | 0.12168    |   0.0 |  0.17
Other   |            | 0.01092    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6215 ave        6215 max        6215 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:       541440 ave      541440 max      541440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541440
Ave neighs/atom = 135.36
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 = 293.076405507743, Press = 0.688951440844937
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  -17498.392     -17498.392     -17646.543     -17646.543      286.60804      286.60804      44116.388      44116.388      614.09209      614.09209    
     20000  -17497.185     -17497.185     -17649.213     -17649.213      294.10849      294.10849      44126.849      44126.849     -68.774429     -68.774429    
Loop time of 73.14 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.181 ns/day, 20.317 hours/ns, 13.672 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    | 72.984     | 72.984     | 72.984     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023266   | 0.023266   | 0.023266   |   0.0 |  0.03
Output  | 4.9272e-05 | 4.9272e-05 | 4.9272e-05 |   0.0 |  0.00
Modify  | 0.12173    | 0.12173    | 0.12173    |   0.0 |  0.17
Other   |            | 0.01095    |            |       |  0.01

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:       541340 ave      541340 max      541340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541340
Ave neighs/atom = 135.335
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 = 293.0291469868, Press = 0.237270509569446
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  -17497.185     -17497.185     -17649.213     -17649.213      294.10849      294.10849      44126.849      44126.849     -68.774429     -68.774429    
     21000  -17495.314     -17495.314     -17644.58      -17644.58       288.76516      288.76516      44131.818      44131.818      149.28289      149.28289    
Loop time of 73.0585 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.183 ns/day, 20.294 hours/ns, 13.688 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    | 72.902     | 72.902     | 72.902     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023319   | 0.023319   | 0.023319   |   0.0 |  0.03
Output  | 5.1727e-05 | 5.1727e-05 | 5.1727e-05 |   0.0 |  0.00
Modify  | 0.12185    | 0.12185    | 0.12185    |   0.0 |  0.17
Other   |            | 0.01093    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6186 ave        6186 max        6186 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:       541294 ave      541294 max      541294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541294
Ave neighs/atom = 135.3235
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 = 292.985918339848, Press = -0.766002985153124
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  -17495.314     -17495.314     -17644.58      -17644.58       288.76516      288.76516      44131.818      44131.818      149.28289      149.28289    
     22000  -17493.373     -17493.373     -17646.913     -17646.913      297.03235      297.03235      44138.899      44138.899     -294.6807      -294.6807     
Loop time of 73.1895 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.180 ns/day, 20.330 hours/ns, 13.663 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    | 73.033     | 73.033     | 73.033     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023295   | 0.023295   | 0.023295   |   0.0 |  0.03
Output  | 4.5796e-05 | 4.5796e-05 | 4.5796e-05 |   0.0 |  0.00
Modify  | 0.12171    | 0.12171    | 0.12171    |   0.0 |  0.17
Other   |            | 0.01098    |            |       |  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:       541410 ave      541410 max      541410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541410
Ave neighs/atom = 135.3525
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 = 292.977802707994, Press = -1.06497110414703
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  -17493.373     -17493.373     -17646.913     -17646.913      297.03235      297.03235      44138.899      44138.899     -294.6807      -294.6807     
     23000  -17496.711     -17496.711     -17645.373     -17645.373      287.5963       287.5963       44116.663      44116.663      755.98651      755.98651    
Loop time of 73.1346 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.181 ns/day, 20.315 hours/ns, 13.673 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    | 72.979     | 72.979     | 72.979     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023159   | 0.023159   | 0.023159   |   0.0 |  0.03
Output  | 5.0325e-05 | 5.0325e-05 | 5.0325e-05 |   0.0 |  0.00
Modify  | 0.12172    | 0.12172    | 0.12172    |   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:           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:       541358 ave      541358 max      541358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541358
Ave neighs/atom = 135.3395
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 = 293.00338643331, Press = -0.626321110251872
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  -17496.711     -17496.711     -17645.373     -17645.373      287.5963       287.5963       44116.663      44116.663      755.98651      755.98651    
     24000  -17492.84      -17492.84      -17644.69      -17644.69       293.76356      293.76356      44115.14       44115.14       957.48389      957.48389    
Loop time of 73.2273 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.180 ns/day, 20.341 hours/ns, 13.656 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    | 73.071     | 73.071     | 73.071     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023356   | 0.023356   | 0.023356   |   0.0 |  0.03
Output  | 4.9493e-05 | 4.9493e-05 | 4.9493e-05 |   0.0 |  0.00
Modify  | 0.12182    | 0.12182    | 0.12182    |   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:           6161 ave        6161 max        6161 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:       541278 ave      541278 max      541278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541278
Ave neighs/atom = 135.3195
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 = 292.902475193902, Press = 0.0457472185524428
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  -17492.84      -17492.84      -17644.69      -17644.69       293.76356      293.76356      44115.14       44115.14       957.48389      957.48389    
     25000  -17497.36      -17497.36      -17647.182     -17647.182      289.83966      289.83966      44112.215      44112.215      757.54937      757.54937    
Loop time of 73.2357 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.180 ns/day, 20.343 hours/ns, 13.655 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    | 73.08      | 73.08      | 73.08      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023279   | 0.023279   | 0.023279   |   0.0 |  0.03
Output  | 5.1707e-05 | 5.1707e-05 | 5.1707e-05 |   0.0 |  0.00
Modify  | 0.12173    | 0.12173    | 0.12173    |   0.0 |  0.17
Other   |            | 0.01098    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6183 ave        6183 max        6183 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:       541370 ave      541370 max      541370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541370
Ave neighs/atom = 135.3425
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 = 292.901003184115, Press = 0.992732241837393
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  -17497.36      -17497.36      -17647.182     -17647.182      289.83966      289.83966      44112.215      44112.215      757.54937      757.54937    
     26000  -17490.819     -17490.819     -17646.85      -17646.85       301.85265      301.85265      44137.169      44137.169     -152.67843     -152.67843    
Loop time of 73.2295 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.180 ns/day, 20.342 hours/ns, 13.656 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    | 73.073     | 73.073     | 73.073     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023277   | 0.023277   | 0.023277   |   0.0 |  0.03
Output  | 4.0967e-05 | 4.0967e-05 | 4.0967e-05 |   0.0 |  0.00
Modify  | 0.12188    | 0.12188    | 0.12188    |   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:           6200 ave        6200 max        6200 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:       541204 ave      541204 max      541204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541204
Ave neighs/atom = 135.301
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 = 292.993476587095, Press = 1.66881060487788
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  -17490.819     -17490.819     -17646.85      -17646.85       301.85265      301.85265      44137.169      44137.169     -152.67843     -152.67843    
     27000  -17498.901     -17498.901     -17648.918     -17648.918      290.2176       290.2176       44159.586      44159.586     -1484.8116     -1484.8116    
Loop time of 73.1392 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.181 ns/day, 20.316 hours/ns, 13.673 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    | 72.983     | 72.983     | 72.983     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023101   | 0.023101   | 0.023101   |   0.0 |  0.03
Output  | 4.819e-05  | 4.819e-05  | 4.819e-05  |   0.0 |  0.00
Modify  | 0.12186    | 0.12186    | 0.12186    |   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:           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:       541256 ave      541256 max      541256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541256
Ave neighs/atom = 135.314
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 = 293.027217631514, Press = 1.9521168446269
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   
     27000  -17498.901     -17498.901     -17648.918     -17648.918      290.2176       290.2176       44159.586      44159.586     -1484.8116     -1484.8116    
     28000  -17495.81      -17495.81      -17646.742     -17646.742      291.98726      291.98726      44170.523      44170.523     -1590.7981     -1590.7981    
Loop time of 73.0572 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.183 ns/day, 20.294 hours/ns, 13.688 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    | 72.901     | 72.901     | 72.901     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023173   | 0.023173   | 0.023173   |   0.0 |  0.03
Output  | 5.0254e-05 | 5.0254e-05 | 5.0254e-05 |   0.0 |  0.00
Modify  | 0.12174    | 0.12174    | 0.12174    |   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:           6144 ave        6144 max        6144 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"
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
44131.8301592648

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0