# 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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  -17658.806     -17658.806     -17800         -17800          273.15         273.15         43665.962      43665.962      3453.7446      3453.7446    
      1000  -17507.736     -17507.736     -17661.305     -17661.305      297.08844      297.08844      44155.5        44155.5       -2562.5568     -2562.5568    
Loop time of 57.8877 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.493 ns/day, 16.080 hours/ns, 17.275 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    | 57.733     | 57.733     | 57.733     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022404   | 0.022404   | 0.022404   |   0.0 |  0.04
Output  | 0.00016345 | 0.00016345 | 0.00016345 |   0.0 |  0.00
Modify  | 0.12032    | 0.12032    | 0.12032    |   0.0 |  0.21
Other   |            | 0.01134    |            |       |  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  -17507.736     -17507.736     -17661.305     -17661.305      297.08844      297.08844      44155.5        44155.5       -2562.5568     -2562.5568    
      2000  -17517.399     -17517.399     -17655.32      -17655.32       266.81751      266.81751      44102.235      44102.235     -122.03933     -122.03933    
Loop time of 73.8791 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.169 ns/day, 20.522 hours/ns, 13.536 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    | 73.726     | 73.726     | 73.726     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023137   | 0.023137   | 0.023137   |   0.0 |  0.03
Output  | 6.2246e-05 | 6.2246e-05 | 6.2246e-05 |   0.0 |  0.00
Modify  | 0.11862    | 0.11862    | 0.11862    |   0.0 |  0.16
Other   |            | 0.01089    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6130 ave        6130 max        6130 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:       540984 ave      540984 max      540984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540984
Ave neighs/atom = 135.246
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  -17517.399     -17517.399     -17655.32      -17655.32       266.81751      266.81751      44102.235      44102.235     -122.03933     -122.03933    
      3000  -17515.825     -17515.825     -17657.131     -17657.131      273.36637      273.36637      44085.258      44085.258      597.22965      597.22965    
Loop time of 73.8358 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.170 ns/day, 20.510 hours/ns, 13.544 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    | 73.683     | 73.683     | 73.683     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023009   | 0.023009   | 0.023009   |   0.0 |  0.03
Output  | 5.6516e-05 | 5.6516e-05 | 5.6516e-05 |   0.0 |  0.00
Modify  | 0.11847    | 0.11847    | 0.11847    |   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:           6138 ave        6138 max        6138 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 = 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  -17515.825     -17515.825     -17657.131     -17657.131      273.36637      273.36637      44085.258      44085.258      597.22965      597.22965    
      4000  -17514.39      -17514.39      -17649.917     -17649.917      262.18488      262.18488      44101.781      44101.781      512.90725      512.90725    
Loop time of 73.9386 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.169 ns/day, 20.538 hours/ns, 13.525 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    | 73.786     | 73.786     | 73.786     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023035   | 0.023035   | 0.023035   |   0.0 |  0.03
Output  | 6.1506e-05 | 6.1506e-05 | 6.1506e-05 |   0.0 |  0.00
Modify  | 0.11844    | 0.11844    | 0.11844    |   0.0 |  0.16
Other   |            | 0.01087    |            |       |  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:       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 = 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  -17514.39      -17514.39      -17649.917     -17649.917      262.18488      262.18488      44101.781      44101.781      512.90725      512.90725    
      5000  -17518.335     -17518.335     -17658.45      -17658.45       271.06282      271.06282      44095.581      44095.581      14.639821      14.639821    
Loop time of 73.8834 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.169 ns/day, 20.523 hours/ns, 13.535 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    | 73.73      | 73.73      | 73.73      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023076   | 0.023076   | 0.023076   |   0.0 |  0.03
Output  | 4.5546e-05 | 4.5546e-05 | 4.5546e-05 |   0.0 |  0.00
Modify  | 0.11904    | 0.11904    | 0.11904    |   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:           6148 ave        6148 max        6148 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:       541350 ave      541350 max      541350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541350
Ave neighs/atom = 135.3375
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 = 273.777260383743, Press = -405.229351725433
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  -17518.335     -17518.335     -17658.45      -17658.45       271.06282      271.06282      44095.581      44095.581      14.639821      14.639821    
      6000  -17513.51      -17513.51      -17656.112     -17656.112      275.87311      275.87311      44064.576      44064.576      1597.0595      1597.0595    
Loop time of 73.8484 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.170 ns/day, 20.513 hours/ns, 13.541 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    | 73.692     | 73.692     | 73.692     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023141   | 0.023141   | 0.023141   |   0.0 |  0.03
Output  | 4.5576e-05 | 4.5576e-05 | 4.5576e-05 |   0.0 |  0.00
Modify  | 0.12271    | 0.12271    | 0.12271    |   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:           6120 ave        6120 max        6120 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:       541346 ave      541346 max      541346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541346
Ave neighs/atom = 135.3365
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 = 272.924697183053, Press = 13.2554142739471
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  -17513.51      -17513.51      -17656.112     -17656.112      275.87311      275.87311      44064.576      44064.576      1597.0595      1597.0595    
      7000  -17518.954     -17518.954     -17656.028     -17656.028      265.17993      265.17993      44159.839      44159.839     -2552.7116     -2552.7116    
Loop time of 73.9091 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.169 ns/day, 20.530 hours/ns, 13.530 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    | 73.752     | 73.752     | 73.752     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023228   | 0.023228   | 0.023228   |   0.0 |  0.03
Output  | 4.6327e-05 | 4.6327e-05 | 4.6327e-05 |   0.0 |  0.00
Modify  | 0.1228     | 0.1228     | 0.1228     |   0.0 |  0.17
Other   |            | 0.01102    |            |       |  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:       541314 ave      541314 max      541314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541314
Ave neighs/atom = 135.3285
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 = 273.100307762919, Press = 2.41994705873129
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  -17518.954     -17518.954     -17656.028     -17656.028      265.17993      265.17993      44159.839      44159.839     -2552.7116     -2552.7116    
      8000  -17516.144     -17516.144     -17658.096     -17658.096      274.61566      274.61566      44107.123      44107.123     -361.90661     -361.90661    
Loop time of 73.8474 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.170 ns/day, 20.513 hours/ns, 13.541 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    | 73.691     | 73.691     | 73.691     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023      | 0.023      | 0.023      |   0.0 |  0.03
Output  | 4.4985e-05 | 4.4985e-05 | 4.4985e-05 |   0.0 |  0.00
Modify  | 0.12267    | 0.12267    | 0.12267    |   0.0 |  0.17
Other   |            | 0.01091    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6096 ave        6096 max        6096 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:       540974 ave      540974 max      540974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540974
Ave neighs/atom = 135.2435
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 = 272.96785630228, Press = -22.7866381352249
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  -17516.144     -17516.144     -17658.096     -17658.096      274.61566      274.61566      44107.123      44107.123     -361.90661     -361.90661    
      9000  -17516.562     -17516.562     -17660.624     -17660.624      278.69753      278.69753      44084.349      44084.349      457.71885      457.71885    
Loop time of 73.8999 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.169 ns/day, 20.528 hours/ns, 13.532 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    | 73.743     | 73.743     | 73.743     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023489   | 0.023489   | 0.023489   |   0.0 |  0.03
Output  | 4.5706e-05 | 4.5706e-05 | 4.5706e-05 |   0.0 |  0.00
Modify  | 0.12284    | 0.12284    | 0.12284    |   0.0 |  0.17
Other   |            | 0.01097    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6211 ave        6211 max        6211 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:       541152 ave      541152 max      541152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541152
Ave neighs/atom = 135.288
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 = 272.808405175002, Press = -3.65747683943307
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  -17516.562     -17516.562     -17660.624     -17660.624      278.69753      278.69753      44084.349      44084.349      457.71885      457.71885    
     10000  -17517.843     -17517.843     -17657.25      -17657.25       269.694        269.694        44113.472      44113.472     -609.73239     -609.73239    
Loop time of 73.6731 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.173 ns/day, 20.465 hours/ns, 13.573 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    | 73.516     | 73.516     | 73.516     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023081   | 0.023081   | 0.023081   |   0.0 |  0.03
Output  | 4.5876e-05 | 4.5876e-05 | 4.5876e-05 |   0.0 |  0.00
Modify  | 0.12267    | 0.12267    | 0.12267    |   0.0 |  0.17
Other   |            | 0.01094    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6132 ave        6132 max        6132 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 = 272.940596464716, Press = -0.690574290280567
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  -17517.843     -17517.843     -17657.25      -17657.25       269.694        269.694        44113.472      44113.472     -609.73239     -609.73239    
     11000  -17510.428     -17510.428     -17652.724     -17652.724      275.28011      275.28011      44129.511      44129.511     -714.92882     -714.92882    
Loop time of 73.7154 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.172 ns/day, 20.477 hours/ns, 13.566 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    | 73.558     | 73.558     | 73.558     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023472   | 0.023472   | 0.023472   |   0.0 |  0.03
Output  | 4.8922e-05 | 4.8922e-05 | 4.8922e-05 |   0.0 |  0.00
Modify  | 0.12288    | 0.12288    | 0.12288    |   0.0 |  0.17
Other   |            | 0.01112    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6252 ave        6252 max        6252 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:       541188 ave      541188 max      541188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541188
Ave neighs/atom = 135.297
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 = 273.060596168168, Press = -8.68386261035459
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) = 5.371 | 5.371 | 5.371 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -17510.428     -17510.428     -17652.724     -17652.724      275.28011      275.28011      44129.511      44129.511     -714.92882     -714.92882    
     12000  -17516.472     -17516.472     -17657.599     -17657.599      273.01886      273.01886      44012.59       44012.59       3595.1627      3595.1627    
Loop time of 73.6287 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.173 ns/day, 20.452 hours/ns, 13.582 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    | 73.472     | 73.472     | 73.472     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022737   | 0.022737   | 0.022737   |   0.0 |  0.03
Output  | 4.3882e-05 | 4.3882e-05 | 4.3882e-05 |   0.0 |  0.00
Modify  | 0.12275    | 0.12275    | 0.12275    |   0.0 |  0.17
Other   |            | 0.01097    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6072 ave        6072 max        6072 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:       541008 ave      541008 max      541008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541008
Ave neighs/atom = 135.252
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 = 273.283725617479, Press = -3.01015713032844
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  -17516.472     -17516.472     -17657.599     -17657.599      273.01886      273.01886      44012.59       44012.59       3595.1627      3595.1627    
     13000  -17515.547     -17515.547     -17655.96      -17655.96       271.63894      271.63894      44115.078      44115.078     -555.02299     -555.02299    
Loop time of 73.8694 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.170 ns/day, 20.519 hours/ns, 13.537 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    | 73.712     | 73.712     | 73.712     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023372   | 0.023372   | 0.023372   |   0.0 |  0.03
Output  | 4.4614e-05 | 4.4614e-05 | 4.4614e-05 |   0.0 |  0.00
Modify  | 0.12271    | 0.12271    | 0.12271    |   0.0 |  0.17
Other   |            | 0.01094    |            |       |  0.01

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:       541532 ave      541532 max      541532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541532
Ave neighs/atom = 135.383
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 = 273.278062086043, Press = 3.91655606483505
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  -17515.547     -17515.547     -17655.96      -17655.96       271.63894      271.63894      44115.078      44115.078     -555.02299     -555.02299    
     14000  -17517.866     -17517.866     -17658.589     -17658.589      272.23712      272.23712      44121.051      44121.051     -1095.9636     -1095.9636    
Loop time of 73.8227 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.170 ns/day, 20.506 hours/ns, 13.546 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    | 73.666     | 73.666     | 73.666     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023123   | 0.023123   | 0.023123   |   0.0 |  0.03
Output  | 4.5275e-05 | 4.5275e-05 | 4.5275e-05 |   0.0 |  0.00
Modify  | 0.12279    | 0.12279    | 0.12279    |   0.0 |  0.17
Other   |            | 0.01097    |            |       |  0.01

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:       541110 ave      541110 max      541110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541110
Ave neighs/atom = 135.2775
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 = 273.215210195882, Press = -5.16181016817378
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  -17517.866     -17517.866     -17658.589     -17658.589      272.23712      272.23712      44121.051      44121.051     -1095.9636     -1095.9636    
     15000  -17514.606     -17514.606     -17656.944     -17656.944      275.3611       275.3611       44069.54       44069.54       1290.2406      1290.2406    
Loop time of 73.7105 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.172 ns/day, 20.475 hours/ns, 13.567 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    | 73.554     | 73.554     | 73.554     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023095   | 0.023095   | 0.023095   |   0.0 |  0.03
Output  | 4.7469e-05 | 4.7469e-05 | 4.7469e-05 |   0.0 |  0.00
Modify  | 0.12283    | 0.12283    | 0.12283    |   0.0 |  0.17
Other   |            | 0.01099    |            |       |  0.01

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:       541070 ave      541070 max      541070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541070
Ave neighs/atom = 135.2675
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 = 273.324496475813, Press = -2.15452998679687
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  -17514.606     -17514.606     -17656.944     -17656.944      275.3611       275.3611       44069.54       44069.54       1290.2406      1290.2406    
     16000  -17519.663     -17519.663     -17656.942     -17656.942      265.57555      265.57555      44103.295      44103.295     -229.46626     -229.46626    
Loop time of 73.9365 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.169 ns/day, 20.538 hours/ns, 13.525 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    | 73.78      | 73.78      | 73.78      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023288   | 0.023288   | 0.023288   |   0.0 |  0.03
Output  | 4.6177e-05 | 4.6177e-05 | 4.6177e-05 |   0.0 |  0.00
Modify  | 0.12256    | 0.12256    | 0.12256    |   0.0 |  0.17
Other   |            | 0.01089    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6170 ave        6170 max        6170 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:       541384 ave      541384 max      541384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541384
Ave neighs/atom = 135.346
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 = 273.35464677567, Press = 1.11887809584041
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   
     16000  -17519.663     -17519.663     -17656.942     -17656.942      265.57555      265.57555      44103.295      44103.295     -229.46626     -229.46626    
     17000  -17511.955     -17511.955     -17655.712     -17655.712      278.10768      278.10768      44117.331      44117.331     -541.25797     -541.25797    
Loop time of 73.8507 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.170 ns/day, 20.514 hours/ns, 13.541 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    | 73.694     | 73.694     | 73.694     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023348   | 0.023348   | 0.023348   |   0.0 |  0.03
Output  | 4.5876e-05 | 4.5876e-05 | 4.5876e-05 |   0.0 |  0.00
Modify  | 0.12273    | 0.12273    | 0.12273    |   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:           6204 ave        6204 max        6204 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:       541108 ave      541108 max      541108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541108
Ave neighs/atom = 135.277
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 = 273.388272376112, Press = -2.22552857490449
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  -17511.955     -17511.955     -17655.712     -17655.712      278.10768      278.10768      44117.331      44117.331     -541.25797     -541.25797    
     18000  -17516.415     -17516.415     -17656.602     -17656.602      271.20156      271.20156      44084.916      44084.916      614.12096      614.12096    
Loop time of 73.7343 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.172 ns/day, 20.482 hours/ns, 13.562 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    | 73.577     | 73.577     | 73.577     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023151   | 0.023151   | 0.023151   |   0.0 |  0.03
Output  | 4.6136e-05 | 4.6136e-05 | 4.6136e-05 |   0.0 |  0.00
Modify  | 0.12271    | 0.12271    | 0.12271    |   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:           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:       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 = 273.412934197792, Press = -1.81327693210879
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  -17516.415     -17516.415     -17656.602     -17656.602      271.20156      271.20156      44084.916      44084.916      614.12096      614.12096    
     19000  -17511.844     -17511.844     -17656.47      -17656.47       279.78913      279.78913      44114.423      44114.423     -430.78183     -430.78183    
Loop time of 73.5875 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.174 ns/day, 20.441 hours/ns, 13.589 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    | 73.431     | 73.431     | 73.431     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023225   | 0.023225   | 0.023225   |   0.0 |  0.03
Output  | 4.804e-05  | 4.804e-05  | 4.804e-05  |   0.0 |  0.00
Modify  | 0.12262    | 0.12262    | 0.12262    |   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:           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:       541268 ave      541268 max      541268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541268
Ave neighs/atom = 135.317
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 = 273.542956003113, Press = -0.489611807400207
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  -17511.844     -17511.844     -17656.47      -17656.47       279.78913      279.78913      44114.423      44114.423     -430.78183     -430.78183    
     20000  -17513.892     -17513.892     -17655.862     -17655.862      274.65007      274.65007      44121.867      44121.867     -760.94492     -760.94492    
Loop time of 73.8661 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.170 ns/day, 20.518 hours/ns, 13.538 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    | 73.709     | 73.709     | 73.709     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02337    | 0.02337    | 0.02337    |   0.0 |  0.03
Output  | 4.5405e-05 | 4.5405e-05 | 4.5405e-05 |   0.0 |  0.00
Modify  | 0.12274    | 0.12274    | 0.12274    |   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:           6179 ave        6179 max        6179 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:       541190 ave      541190 max      541190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541190
Ave neighs/atom = 135.2975
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 = 273.522520089993, Press = -3.00914343531602
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  -17513.892     -17513.892     -17655.862     -17655.862      274.65007      274.65007      44121.867      44121.867     -760.94492     -760.94492    
     21000  -17521.171     -17521.171     -17660.378     -17660.378      269.30658      269.30658      44042.376      44042.376      2024.6233      2024.6233    
Loop time of 73.662 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.173 ns/day, 20.462 hours/ns, 13.576 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    | 73.505     | 73.505     | 73.505     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023255   | 0.023255   | 0.023255   |   0.0 |  0.03
Output  | 4.4303e-05 | 4.4303e-05 | 4.4303e-05 |   0.0 |  0.00
Modify  | 0.12274    | 0.12274    | 0.12274    |   0.0 |  0.17
Other   |            | 0.011      |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6204 ave        6204 max        6204 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:       541274 ave      541274 max      541274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541274
Ave neighs/atom = 135.3185
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 = 273.429227104494, Press = -2.02830154120597
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   
     21000  -17521.171     -17521.171     -17660.378     -17660.378      269.30658      269.30658      44042.376      44042.376      2024.6233      2024.6233    
     22000  -17515.575     -17515.575     -17654.865     -17654.865      269.46525      269.46525      44097.919      44097.919      317.7633       317.7633     
Loop time of 73.8662 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.170 ns/day, 20.518 hours/ns, 13.538 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    | 73.709     | 73.709     | 73.709     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023483   | 0.023483   | 0.023483   |   0.0 |  0.03
Output  | 4.5024e-05 | 4.5024e-05 | 4.5024e-05 |   0.0 |  0.00
Modify  | 0.12283    | 0.12283    | 0.12283    |   0.0 |  0.17
Other   |            | 0.01102    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6231 ave        6231 max        6231 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:       541428 ave      541428 max      541428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541428
Ave neighs/atom = 135.357
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 = 273.364276092877, Press = 1.94697945822169
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  -17515.575     -17515.575     -17654.865     -17654.865      269.46525      269.46525      44097.919      44097.919      317.7633       317.7633     
     23000  -17517.447     -17517.447     -17658.31      -17658.31       272.5091       272.5091       44138.896      44138.896     -1757.0525     -1757.0525    
Loop time of 73.8323 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.170 ns/day, 20.509 hours/ns, 13.544 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    | 73.676     | 73.676     | 73.676     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02317    | 0.02317    | 0.02317    |   0.0 |  0.03
Output  | 4.6687e-05 | 4.6687e-05 | 4.6687e-05 |   0.0 |  0.00
Modify  | 0.12256    | 0.12256    | 0.12256    |   0.0 |  0.17
Other   |            | 0.01097    |            |       |  0.01

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:       541248 ave      541248 max      541248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541248
Ave neighs/atom = 135.312
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 = 273.246285549799, Press = -2.02410549546077
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  -17517.447     -17517.447     -17658.31      -17658.31       272.5091       272.5091       44138.896      44138.896     -1757.0525     -1757.0525    
     24000  -17518.955     -17518.955     -17659.606     -17659.606      272.09876      272.09876      44079.885      44079.885      530.86876      530.86876    
Loop time of 73.5303 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.175 ns/day, 20.425 hours/ns, 13.600 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    | 73.374     | 73.374     | 73.374     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023163   | 0.023163   | 0.023163   |   0.0 |  0.03
Output  | 4.5205e-05 | 4.5205e-05 | 4.5205e-05 |   0.0 |  0.00
Modify  | 0.12259    | 0.12259    | 0.12259    |   0.0 |  0.17
Other   |            | 0.01091    |            |       |  0.01

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:       541042 ave      541042 max      541042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541042
Ave neighs/atom = 135.2605
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 = 273.240775070314, Press = -1.92066486783062
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  -17518.955     -17518.955     -17659.606     -17659.606      272.09876      272.09876      44079.885      44079.885      530.86876      530.86876    
     25000  -17514.128     -17514.128     -17656.401     -17656.401      275.23677      275.23677      44092.891      44092.891      399.86766      399.86766    
Loop time of 73.7369 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.172 ns/day, 20.482 hours/ns, 13.562 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    | 73.58      | 73.58      | 73.58      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023165   | 0.023165   | 0.023165   |   0.0 |  0.03
Output  | 4.4083e-05 | 4.4083e-05 | 4.4083e-05 |   0.0 |  0.00
Modify  | 0.12266    | 0.12266    | 0.12266    |   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:           6172 ave        6172 max        6172 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:       541356 ave      541356 max      541356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541356
Ave neighs/atom = 135.339
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 = 273.281595723022, Press = -0.593459015286005
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  -17514.128     -17514.128     -17656.401     -17656.401      275.23677      275.23677      44092.891      44092.891      399.86766      399.86766    
     26000  -17516.749     -17516.749     -17657.685     -17657.685      272.65161      272.65161      44113.608      44113.608     -582.035       -582.035      
Loop time of 73.6987 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.172 ns/day, 20.472 hours/ns, 13.569 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    | 73.542     | 73.542     | 73.542     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02317    | 0.02317    | 0.02317    |   0.0 |  0.03
Output  | 4.4394e-05 | 4.4394e-05 | 4.4394e-05 |   0.0 |  0.00
Modify  | 0.12267    | 0.12267    | 0.12267    |   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:           6171 ave        6171 max        6171 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:       541336 ave      541336 max      541336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541336
Ave neighs/atom = 135.334
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 = 273.329765749197, Press = -0.84456282247207
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  -17516.749     -17516.749     -17657.685     -17657.685      272.65161      272.65161      44113.608      44113.608     -582.035       -582.035      
     27000  -17516.114     -17516.114     -17656.884     -17656.884      272.32911      272.32911      44091.705      44091.705      426.33399      426.33399    
Loop time of 73.8755 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.170 ns/day, 20.521 hours/ns, 13.536 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    | 73.719     | 73.719     | 73.719     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02295    | 0.02295    | 0.02295    |   0.0 |  0.03
Output  | 4.5726e-05 | 4.5726e-05 | 4.5726e-05 |   0.0 |  0.00
Modify  | 0.12262    | 0.12262    | 0.12262    |   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:           6121 ave        6121 max        6121 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:       541186 ave      541186 max      541186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541186
Ave neighs/atom = 135.2965
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 = 273.331214108425, Press = -1.93452443453462
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  -17516.114     -17516.114     -17656.884     -17656.884      272.32911      272.32911      44091.705      44091.705      426.33399      426.33399    
     28000  -17519.548     -17519.548     -17657.579     -17657.579      267.02986      267.02986      44061.288      44061.288      1455.6941      1455.6941    
Loop time of 73.7844 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.171 ns/day, 20.496 hours/ns, 13.553 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    | 73.628     | 73.628     | 73.628     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023112   | 0.023112   | 0.023112   |   0.0 |  0.03
Output  | 4.6407e-05 | 4.6407e-05 | 4.6407e-05 |   0.0 |  0.00
Modify  | 0.12263    | 0.12263    | 0.12263    |   0.0 |  0.17
Other   |            | 0.01097    |            |       |  0.01

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:       541296 ave      541296 max      541296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541296
Ave neighs/atom = 135.324
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 = 273.249621270171, Press = 1.16527898628958
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  -17519.548     -17519.548     -17657.579     -17657.579      267.02986      267.02986      44061.288      44061.288      1455.6941      1455.6941    
     29000  -17514.992     -17514.992     -17656.236     -17656.236      273.24665      273.24665      44161.8        44161.8       -2429.5088     -2429.5088    
Loop time of 73.6547 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.173 ns/day, 20.460 hours/ns, 13.577 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    | 73.498     | 73.498     | 73.498     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022991   | 0.022991   | 0.022991   |   0.0 |  0.03
Output  | 4.3041e-05 | 4.3041e-05 | 4.3041e-05 |   0.0 |  0.00
Modify  | 0.12258    | 0.12258    | 0.12258    |   0.0 |  0.17
Other   |            | 0.01099    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6116 ave        6116 max        6116 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:       541374 ave      541374 max      541374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541374
Ave neighs/atom = 135.3435
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 = 273.236480969557, Press = -0.391134120405417
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  -17514.992     -17514.992     -17656.236     -17656.236      273.24665      273.24665      44161.8        44161.8       -2429.5088     -2429.5088    
     30000  -17515.492     -17515.492     -17657.086     -17657.086      273.92267      273.92267      44082.126      44082.126      734.32594      734.32594    
Loop time of 73.8554 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.170 ns/day, 20.515 hours/ns, 13.540 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    | 73.699     | 73.699     | 73.699     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023127   | 0.023127   | 0.023127   |   0.0 |  0.03
Output  | 4.8091e-05 | 4.8091e-05 | 4.8091e-05 |   0.0 |  0.00
Modify  | 0.12252    | 0.12252    | 0.12252    |   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:           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:       540870 ave      540870 max      540870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540870
Ave neighs/atom = 135.2175
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 = 273.270158551, Press = -2.69971842932711
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  -17515.492     -17515.492     -17657.086     -17657.086      273.92267      273.92267      44082.126      44082.126      734.32594      734.32594    
     31000  -17515.389     -17515.389     -17657.433     -17657.433      274.79447      274.79447      44076.978      44076.978      1025.8878      1025.8878    
Loop time of 73.9065 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.169 ns/day, 20.530 hours/ns, 13.531 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.75      | 73.75      | 73.75      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023282   | 0.023282   | 0.023282   |   0.0 |  0.03
Output  | 4.5095e-05 | 4.5095e-05 | 4.5095e-05 |   0.0 |  0.00
Modify  | 0.12267    | 0.12267    | 0.12267    |   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:           6165 ave        6165 max        6165 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"
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
44099.9176672485

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0