# 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 3.613315641880036*${_u_distance}
variable latticeconst_converted equal 3.613315641880036*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61331564188004
Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.133156 36.133156 36.133156)
  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 (36.133156 36.133156 36.133156)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu

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

kim interactions Cu
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_486450342170_002
pair_coeff * * Cu
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47175.6294254851    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6294254851/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6294254851/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6294254851/(1*1*${_u_distance})
variable      V0_metal equal 47175.6294254851/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47175.6294254851*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47175.6294254851 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_486450342170_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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  -13987.791     -13987.791     -14160         -14160          333.15         333.15         47175.629      47175.629      3899.0286      3899.0286    
      1000  -13806.771     -13806.771     -13983.579     -13983.579      342.04825      342.04825      48014.966      48014.966      494.04718      494.04718    
Loop time of 362.183 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.239 ns/day, 100.606 hours/ns, 2.761 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 361.27     | 361.27     | 361.27     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15038    | 0.15038    | 0.15038    |   0.0 |  0.04
Output  | 0.00034675 | 0.00034675 | 0.00034675 |   0.0 |  0.00
Modify  | 0.67109    | 0.67109    | 0.67109    |   0.0 |  0.19
Other   |            | 0.09596    |            |       |  0.03

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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -13806.771     -13806.771     -13983.579     -13983.579      342.04825      342.04825      48014.966      48014.966      494.04718      494.04718    
      2000  -13818.69      -13818.69      -13991.517     -13991.517      334.34412      334.34412      48038.655      48038.655     -1046.8347     -1046.8347    
Loop time of 338.465 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.255 ns/day, 94.018 hours/ns, 2.955 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 337.52     | 337.52     | 337.52     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15124    | 0.15124    | 0.15124    |   0.0 |  0.04
Output  | 0.00022633 | 0.00022633 | 0.00022633 |   0.0 |  0.00
Modify  | 0.6944     | 0.6944     | 0.6944     |   0.0 |  0.21
Other   |            | 0.09846    |            |       |  0.03

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:       439234 ave      439234 max      439234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439234
Ave neighs/atom = 109.8085
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -13818.69      -13818.69      -13991.517     -13991.517      334.34412      334.34412      48038.655      48038.655     -1046.8347     -1046.8347    
      3000  -13815.169     -13815.169     -13991.258     -13991.258      340.65683      340.65683      48023.876      48023.876     -350.45552     -350.45552    
Loop time of 335.121 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.258 ns/day, 93.089 hours/ns, 2.984 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 334.18     | 334.18     | 334.18     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14941    | 0.14941    | 0.14941    |   0.0 |  0.04
Output  | 0.00027322 | 0.00027322 | 0.00027322 |   0.0 |  0.00
Modify  | 0.68841    | 0.68841    | 0.68841    |   0.0 |  0.21
Other   |            | 0.09815    |            |       |  0.03

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:       437948 ave      437948 max      437948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437948
Ave neighs/atom = 109.487
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -13815.169     -13815.169     -13991.258     -13991.258      340.65683      340.65683      48023.876      48023.876     -350.45552     -350.45552    
      4000  -13814.759     -13814.759     -13988.089     -13988.089      335.31916      335.31916      48032.291      48032.291     -376.54444     -376.54444    
Loop time of 338.12 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.256 ns/day, 93.922 hours/ns, 2.958 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 337.18     | 337.18     | 337.18     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15085    | 0.15085    | 0.15085    |   0.0 |  0.04
Output  | 0.00023004 | 0.00023004 | 0.00023004 |   0.0 |  0.00
Modify  | 0.69141    | 0.69141    | 0.69141    |   0.0 |  0.20
Other   |            | 0.09911    |            |       |  0.03

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:       438708 ave      438708 max      438708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438708
Ave neighs/atom = 109.677
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -13814.759     -13814.759     -13988.089     -13988.089      335.31916      335.31916      48032.291      48032.291     -376.54444     -376.54444    
      5000  -13819.694     -13819.694     -13986.761     -13986.761      323.20247      323.20247      48025.151      48025.151     -56.363666     -56.363666    
Loop time of 338.661 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.255 ns/day, 94.072 hours/ns, 2.953 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 337.7      | 337.7      | 337.7      |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15153    | 0.15153    | 0.15153    |   0.0 |  0.04
Output  | 0.00019978 | 0.00019978 | 0.00019978 |   0.0 |  0.00
Modify  | 0.71167    | 0.71167    | 0.71167    |   0.0 |  0.21
Other   |            | 0.09932    |            |       |  0.03

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:       438030 ave      438030 max      438030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438030
Ave neighs/atom = 109.5075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.700724065344, Press = 165.824885473052
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -13819.694     -13819.694     -13986.761     -13986.761      323.20247      323.20247      48025.151      48025.151     -56.363666     -56.363666    
      6000  -13811.401     -13811.401     -13986.879     -13986.879      339.47483      339.47483      48057.208      48057.208     -763.39621     -763.39621    
Loop time of 343.095 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.252 ns/day, 95.304 hours/ns, 2.915 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 342.11     | 342.11     | 342.11     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15306    | 0.15306    | 0.15306    |   0.0 |  0.04
Output  | 0.00018852 | 0.00018852 | 0.00018852 |   0.0 |  0.00
Modify  | 0.73559    | 0.73559    | 0.73559    |   0.0 |  0.21
Other   |            | 0.09995    |            |       |  0.03

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:       438900 ave      438900 max      438900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438900
Ave neighs/atom = 109.725
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.418478407816, Press = 3.05307676036984
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -13811.401     -13811.401     -13986.879     -13986.879      339.47483      339.47483      48057.208      48057.208     -763.39621     -763.39621    
      7000  -13819.65      -13819.65      -13988.463     -13988.463      326.58037      326.58037      48027.822      48027.822     -231.81462     -231.81462    
Loop time of 338.045 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.256 ns/day, 93.901 hours/ns, 2.958 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 337.07     | 337.07     | 337.07     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15073    | 0.15073    | 0.15073    |   0.0 |  0.04
Output  | 0.00019028 | 0.00019028 | 0.00019028 |   0.0 |  0.00
Modify  | 0.72552    | 0.72552    | 0.72552    |   0.0 |  0.21
Other   |            | 0.09825    |            |       |  0.03

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:       437824 ave      437824 max      437824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437824
Ave neighs/atom = 109.456
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.876306553707, Press = -26.4790305456393
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -13819.65      -13819.65      -13988.463     -13988.463      326.58037      326.58037      48027.822      48027.822     -231.81462     -231.81462    
      8000  -13817.323     -13817.323     -13988.808     -13988.808      331.75023      331.75023      47955.387      47955.387      1691.3738      1691.3738    
Loop time of 340.529 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.254 ns/day, 94.592 hours/ns, 2.937 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 339.55     | 339.55     | 339.55     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14982    | 0.14982    | 0.14982    |   0.0 |  0.04
Output  | 0.00019239 | 0.00019239 | 0.00019239 |   0.0 |  0.00
Modify  | 0.72566    | 0.72566    | 0.72566    |   0.0 |  0.21
Other   |            | 0.09971    |            |       |  0.03

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:       438506 ave      438506 max      438506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438506
Ave neighs/atom = 109.6265
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.088049709606, Press = -18.5966576029458
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -13817.323     -13817.323     -13988.808     -13988.808      331.75023      331.75023      47955.387      47955.387      1691.3738      1691.3738    
      9000  -13813.334     -13813.334     -13985.21      -13985.21       332.50654      332.50654      47938.847      47938.847      2704.9859      2704.9859    
Loop time of 340.605 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.254 ns/day, 94.612 hours/ns, 2.936 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 339.63     | 339.63     | 339.63     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15041    | 0.15041    | 0.15041    |   0.0 |  0.04
Output  | 0.00022821 | 0.00022821 | 0.00022821 |   0.0 |  0.00
Modify  | 0.72776    | 0.72776    | 0.72776    |   0.0 |  0.21
Other   |            | 0.1001     |            |       |  0.03

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:       441114 ave      441114 max      441114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441114
Ave neighs/atom = 110.2785
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.377253069836, Press = 7.67460394023329
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -13813.334     -13813.334     -13985.21      -13985.21       332.50654      332.50654      47938.847      47938.847      2704.9859      2704.9859    
     10000  -13815.72      -13815.72      -13989.596     -13989.596      336.37597      336.37597      48011.608      48011.608      138.07023      138.07023    
Loop time of 342.425 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.252 ns/day, 95.118 hours/ns, 2.920 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 341.44     | 341.44     | 341.44     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1519     | 0.1519     | 0.1519     |   0.0 |  0.04
Output  | 0.00019034 | 0.00019034 | 0.00019034 |   0.0 |  0.00
Modify  | 0.73345    | 0.73345    | 0.73345    |   0.0 |  0.21
Other   |            | 0.09927    |            |       |  0.03

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:       441480 ave      441480 max      441480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441480
Ave neighs/atom = 110.37
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.646983521825, Press = 7.0427358205464
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -13815.72      -13815.72      -13989.596     -13989.596      336.37597      336.37597      48011.608      48011.608      138.07023      138.07023    
     11000  -13815.342     -13815.342     -13987.204     -13987.204      332.47804      332.47804      48040.925      48040.925     -551.23962     -551.23962    
Loop time of 339.975 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.254 ns/day, 94.438 hours/ns, 2.941 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 338.99     | 338.99     | 338.99     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15244    | 0.15244    | 0.15244    |   0.0 |  0.04
Output  | 0.00018791 | 0.00018791 | 0.00018791 |   0.0 |  0.00
Modify  | 0.73237    | 0.73237    | 0.73237    |   0.0 |  0.22
Other   |            | 0.09939    |            |       |  0.03

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:       438876 ave      438876 max      438876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438876
Ave neighs/atom = 109.719
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.418372613641, Press = 5.08556925972409
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -13815.342     -13815.342     -13987.204     -13987.204      332.47804      332.47804      48040.925      48040.925     -551.23962     -551.23962    
     12000  -13820.456     -13820.456     -13987.819     -13987.819      323.7751       323.7751       48042.771      48042.771     -781.88969     -781.88969    
Loop time of 340.949 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.253 ns/day, 94.708 hours/ns, 2.933 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 339.96     | 339.96     | 339.96     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15211    | 0.15211    | 0.15211    |   0.0 |  0.04
Output  | 0.00023543 | 0.00023543 | 0.00023543 |   0.0 |  0.00
Modify  | 0.733      | 0.733      | 0.733      |   0.0 |  0.21
Other   |            | 0.09934    |            |       |  0.03

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:       438414 ave      438414 max      438414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438414
Ave neighs/atom = 109.6035
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.3261266738, Press = 0.621023403472285
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -13820.456     -13820.456     -13987.819     -13987.819      323.7751       323.7751       48042.771      48042.771     -781.88969     -781.88969    
     13000  -13816.044     -13816.044     -13987.804     -13987.804      332.28057      332.28057      48058.409      48058.409     -1112.5702     -1112.5702    
Loop time of 340.676 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.254 ns/day, 94.632 hours/ns, 2.935 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 339.69     | 339.69     | 339.69     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15105    | 0.15105    | 0.15105    |   0.0 |  0.04
Output  | 0.00018915 | 0.00018915 | 0.00018915 |   0.0 |  0.00
Modify  | 0.73199    | 0.73199    | 0.73199    |   0.0 |  0.21
Other   |            | 0.09957    |            |       |  0.03

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:       438056 ave      438056 max      438056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438056
Ave neighs/atom = 109.514
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.201632971074, Press = -4.86004114135089
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -13816.044     -13816.044     -13987.804     -13987.804      332.28057      332.28057      48058.409      48058.409     -1112.5702     -1112.5702    
     14000  -13815.125     -13815.125     -13986.631     -13986.631      331.78888      331.78888      47990.607      47990.607      1019.6147      1019.6147    
Loop time of 339.454 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.255 ns/day, 94.293 hours/ns, 2.946 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 338.47     | 338.47     | 338.47     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15097    | 0.15097    | 0.15097    |   0.0 |  0.04
Output  | 0.00019025 | 0.00019025 | 0.00019025 |   0.0 |  0.00
Modify  | 0.73006    | 0.73006    | 0.73006    |   0.0 |  0.22
Other   |            | 0.09965    |            |       |  0.03

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:       437652 ave      437652 max      437652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437652
Ave neighs/atom = 109.413
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.883098976647, Press = -5.27110950134362
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -13815.125     -13815.125     -13986.631     -13986.631      331.78888      331.78888      47990.607      47990.607      1019.6147      1019.6147    
     15000  -13817.643     -13817.643     -13988.021     -13988.021      329.6087       329.6087       47947.634      47947.634      2091.2954      2091.2954    
Loop time of 341.351 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.253 ns/day, 94.820 hours/ns, 2.930 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 340.36     | 340.36     | 340.36     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15287    | 0.15287    | 0.15287    |   0.0 |  0.04
Output  | 0.00019256 | 0.00019256 | 0.00019256 |   0.0 |  0.00
Modify  | 0.73523    | 0.73523    | 0.73523    |   0.0 |  0.22
Other   |            | 0.09934    |            |       |  0.03

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:       439640 ave      439640 max      439640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 439640
Ave neighs/atom = 109.91
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.945227801471, Press = -1.07041323987405
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -13817.643     -13817.643     -13988.021     -13988.021      329.6087       329.6087       47947.634      47947.634      2091.2954      2091.2954    
     16000  -13815.752     -13815.752     -13991.558     -13991.558      340.10904      340.10904      47978.936      47978.936      881.49832      881.49832    
Loop time of 341.645 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.253 ns/day, 94.901 hours/ns, 2.927 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 340.67     | 340.67     | 340.67     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15226    | 0.15226    | 0.15226    |   0.0 |  0.04
Output  | 0.00019105 | 0.00019105 | 0.00019105 |   0.0 |  0.00
Modify  | 0.7277     | 0.7277     | 0.7277     |   0.0 |  0.21
Other   |            | 0.09859    |            |       |  0.03

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:       441290 ave      441290 max      441290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 441290
Ave neighs/atom = 110.3225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.165284443884, Press = 3.03283166248539
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -13815.752     -13815.752     -13991.558     -13991.558      340.10904      340.10904      47978.936      47978.936      881.49832      881.49832    
     17000  -13811.87      -13811.87      -13984.857     -13984.857      334.65398      334.65398      48029.179      48029.179      203.7247       203.7247     
Loop time of 337.712 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.256 ns/day, 93.809 hours/ns, 2.961 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 336.74     | 336.74     | 336.74     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15116    | 0.15116    | 0.15116    |   0.0 |  0.04
Output  | 0.00026689 | 0.00026689 | 0.00026689 |   0.0 |  0.00
Modify  | 0.7211     | 0.7211     | 0.7211     |   0.0 |  0.21
Other   |            | 0.09847    |            |       |  0.03

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:       440506 ave      440506 max      440506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 440506
Ave neighs/atom = 110.1265
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.21842286823, Press = 3.24641691648351
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -13811.87      -13811.87      -13984.857     -13984.857      334.65398      334.65398      48029.179      48029.179      203.7247       203.7247     
     18000  -13816.818     -13816.818     -13989.721     -13989.721      334.4924       334.4924       48041.641      48041.641     -733.90722     -733.90722    
Loop time of 338.896 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.255 ns/day, 94.138 hours/ns, 2.951 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 337.93     | 337.93     | 337.93     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15018    | 0.15018    | 0.15018    |   0.0 |  0.04
Output  | 0.00019339 | 0.00019339 | 0.00019339 |   0.0 |  0.00
Modify  | 0.71625    | 0.71625    | 0.71625    |   0.0 |  0.21
Other   |            | 0.09778    |            |       |  0.03

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:       438484 ave      438484 max      438484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438484
Ave neighs/atom = 109.621
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.202231179852, Press = 1.97380682413949
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -13816.818     -13816.818     -13989.721     -13989.721      334.4924       334.4924       48041.641      48041.641     -733.90722     -733.90722    
     19000  -13817.353     -13817.353     -13987.712     -13987.712      329.57232      329.57232      48048.39       48048.39      -779.28929     -779.28929    
Loop time of 339.011 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.255 ns/day, 94.170 hours/ns, 2.950 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 338.03     | 338.03     | 338.03     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15146    | 0.15146    | 0.15146    |   0.0 |  0.04
Output  | 0.00018889 | 0.00018889 | 0.00018889 |   0.0 |  0.00
Modify  | 0.72853    | 0.72853    | 0.72853    |   0.0 |  0.21
Other   |            | 0.09828    |            |       |  0.03

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:       438258 ave      438258 max      438258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438258
Ave neighs/atom = 109.5645
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.166826320902, Press = -0.627611099115679
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -13817.353     -13817.353     -13987.712     -13987.712      329.57232      329.57232      48048.39       48048.39      -779.28929     -779.28929    
     20000  -13815.552     -13815.552     -13989.012     -13989.012      335.57029      335.57029      48038.941      48038.941     -460.16501     -460.16501    
Loop time of 336.682 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.257 ns/day, 93.523 hours/ns, 2.970 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 335.71     | 335.71     | 335.71     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15134    | 0.15134    | 0.15134    |   0.0 |  0.04
Output  | 0.00018845 | 0.00018845 | 0.00018845 |   0.0 |  0.00
Modify  | 0.72053    | 0.72053    | 0.72053    |   0.0 |  0.21
Other   |            | 0.09796    |            |       |  0.03

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:       437488 ave      437488 max      437488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 437488
Ave neighs/atom = 109.372
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.089406417674, Press = -1.41891143884692
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.988 | 4.988 | 4.988 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -13815.552     -13815.552     -13989.012     -13989.012      335.57029      335.57029      48038.941      48038.941     -460.16501     -460.16501    
     21000  -13813.508     -13813.508     -13985.91      -13985.91       333.52257      333.52257      47994.439      47994.439      964.51507      964.51507    
Loop time of 338.714 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.255 ns/day, 94.087 hours/ns, 2.952 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 337.74     | 337.74     | 337.74     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15148    | 0.15148    | 0.15148    |   0.0 |  0.04
Output  | 0.0001939  | 0.0001939  | 0.0001939  |   0.0 |  0.00
Modify  | 0.72249    | 0.72249    | 0.72249    |   0.0 |  0.21
Other   |            | 0.09808    |            |       |  0.03

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:       438582 ave      438582 max      438582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 438582
Ave neighs/atom = 109.6455
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
48020.4583318451

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0