# 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 3.6133156493306164*${_u_distance}
variable latticeconst_converted equal 3.6133156493306164*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61331564933062
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 = 0.001 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_KimLee_2008_CuZr__MO_407917731909_001
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 47175.6297173106    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6297173106/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6297173106/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6297173106/(1*1*${_u_distance})
variable      V0_metal equal 47175.6297173106/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47175.6297173106*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47175.6297173106 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_407917731909_001#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  -13987.791     -13987.791     -14160         -14160          333.15         333.15         47175.63       47175.63       3899.0337      3899.0337    
      1000  -13806.771     -13806.771     -13983.579     -13983.579      342.04825      342.04825      48014.966      48014.966      494.04764      494.04764    
Loop time of 67.9674 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.271 ns/day, 18.880 hours/ns, 14.713 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.814     | 67.814     | 67.814     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022379   | 0.022379   | 0.022379   |   0.0 |  0.03
Output  | 0.00016739 | 0.00016739 | 0.00016739 |   0.0 |  0.00
Modify  | 0.11897    | 0.11897    | 0.11897    |   0.0 |  0.18
Other   |            | 0.01155    |            |       |  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) = 5.37 | 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   
      1000  -13806.771     -13806.771     -13983.579     -13983.579      342.04825      342.04825      48014.966      48014.966      494.04764      494.04764    
      2000  -13818.69      -13818.69      -13991.517     -13991.517      334.34412      334.34412      48038.655      48038.655     -1046.8347     -1046.8347    
Loop time of 71.4675 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.209 ns/day, 19.852 hours/ns, 13.992 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.316     | 71.316     | 71.316     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021885   | 0.021885   | 0.021885   |   0.0 |  0.03
Output  | 9.1743e-05 | 9.1743e-05 | 9.1743e-05 |   0.0 |  0.00
Modify  | 0.11803    | 0.11803    | 0.11803    |   0.0 |  0.17
Other   |            | 0.01127    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5845 ave        5845 max        5845 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:       527754 ave      527754 max      527754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527754
Ave neighs/atom = 131.9385
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) = 5.37 | 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   
      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     -350.45556     -350.45556    
Loop time of 71.7177 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.205 ns/day, 19.922 hours/ns, 13.944 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.566     | 71.566     | 71.566     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022064   | 0.022064   | 0.022064   |   0.0 |  0.03
Output  | 9.3335e-05 | 9.3335e-05 | 9.3335e-05 |   0.0 |  0.00
Modify  | 0.11797    | 0.11797    | 0.11797    |   0.0 |  0.16
Other   |            | 0.01129    |            |       |  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:       528348 ave      528348 max      528348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528348
Ave neighs/atom = 132.087
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) = 5.37 | 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   
      3000  -13815.169     -13815.169     -13991.258     -13991.258      340.65683      340.65683      48023.876      48023.876     -350.45556     -350.45556    
      4000  -13814.759     -13814.759     -13988.089     -13988.089      335.31915      335.31915      48032.291      48032.291     -376.54463     -376.54463    
Loop time of 71.7042 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.205 ns/day, 19.918 hours/ns, 13.946 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.553     | 71.553     | 71.553     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021907   | 0.021907   | 0.021907   |   0.0 |  0.03
Output  | 8.9879e-05 | 8.9879e-05 | 8.9879e-05 |   0.0 |  0.00
Modify  | 0.11778    | 0.11778    | 0.11778    |   0.0 |  0.16
Other   |            | 0.01111    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5844 ave        5844 max        5844 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:       528866 ave      528866 max      528866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528866
Ave neighs/atom = 132.2165
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) = 5.37 | 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   
      4000  -13814.759     -13814.759     -13988.089     -13988.089      335.31915      335.31915      48032.291      48032.291     -376.54463     -376.54463    
      5000  -13819.694     -13819.694     -13986.761     -13986.761      323.20247      323.20247      48025.151      48025.151     -56.363832     -56.363832    
Loop time of 71.5719 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.207 ns/day, 19.881 hours/ns, 13.972 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.421     | 71.421     | 71.421     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022005   | 0.022005   | 0.022005   |   0.0 |  0.03
Output  | 6.0754e-05 | 6.0754e-05 | 6.0754e-05 |   0.0 |  0.00
Modify  | 0.11816    | 0.11816    | 0.11816    |   0.0 |  0.17
Other   |            | 0.01108    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5843 ave        5843 max        5843 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:       528246 ave      528246 max      528246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528246
Ave neighs/atom = 132.0615
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 = 332.700724596936, Press = 165.824774623762
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) = 5.37 | 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   
      5000  -13819.694     -13819.694     -13986.761     -13986.761      323.20247      323.20247      48025.151      48025.151     -56.363832     -56.363832    
      6000  -13811.401     -13811.401     -13986.879     -13986.879      339.47484      339.47484      48057.208      48057.208     -763.39646     -763.39646    
Loop time of 71.8163 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.203 ns/day, 19.949 hours/ns, 13.924 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.661     | 71.661     | 71.661     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022116   | 0.022116   | 0.022116   |   0.0 |  0.03
Output  | 5.7378e-05 | 5.7378e-05 | 5.7378e-05 |   0.0 |  0.00
Modify  | 0.12226    | 0.12226    | 0.12226    |   0.0 |  0.17
Other   |            | 0.01129    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5847 ave        5847 max        5847 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:       528396 ave      528396 max      528396 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528396
Ave neighs/atom = 132.099
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 = 332.41847829619, Press = 3.05308108144768
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) = 5.37 | 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   
      6000  -13811.401     -13811.401     -13986.879     -13986.879      339.47484      339.47484      48057.208      48057.208     -763.39646     -763.39646    
      7000  -13819.65      -13819.65      -13988.463     -13988.463      326.58037      326.58037      48027.822      48027.822     -231.81368     -231.81368    
Loop time of 71.6709 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.206 ns/day, 19.909 hours/ns, 13.953 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.516     | 71.516     | 71.516     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022011   | 0.022011   | 0.022011   |   0.0 |  0.03
Output  | 5.6997e-05 | 5.6997e-05 | 5.6997e-05 |   0.0 |  0.00
Modify  | 0.12188    | 0.12188    | 0.12188    |   0.0 |  0.17
Other   |            | 0.0112     |            |       |  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:       528384 ave      528384 max      528384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528384
Ave neighs/atom = 132.096
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 = 332.876306548237, Press = -26.479017292839
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) = 5.37 | 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   
      7000  -13819.65      -13819.65      -13988.463     -13988.463      326.58037      326.58037      48027.822      48027.822     -231.81368     -231.81368    
      8000  -13817.323     -13817.323     -13988.808     -13988.808      331.75022      331.75022      47955.387      47955.387      1691.3752      1691.3752    
Loop time of 71.6827 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.205 ns/day, 19.912 hours/ns, 13.950 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.527     | 71.527     | 71.527     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021995   | 0.021995   | 0.021995   |   0.0 |  0.03
Output  | 5.6346e-05 | 5.6346e-05 | 5.6346e-05 |   0.0 |  0.00
Modify  | 0.12197    | 0.12197    | 0.12197    |   0.0 |  0.17
Other   |            | 0.01125    |            |       |  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:       528596 ave      528596 max      528596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528596
Ave neighs/atom = 132.149
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 = 333.088049443477, Press = -18.596638354541
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) = 5.37 | 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   
      8000  -13817.323     -13817.323     -13988.808     -13988.808      331.75022      331.75022      47955.387      47955.387      1691.3752      1691.3752    
      9000  -13813.334     -13813.334     -13985.21      -13985.21       332.50654      332.50654      47938.847      47938.847      2704.9852      2704.9852    
Loop time of 71.5422 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.208 ns/day, 19.873 hours/ns, 13.978 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.387     | 71.387     | 71.387     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021996   | 0.021996   | 0.021996   |   0.0 |  0.03
Output  | 5.6997e-05 | 5.6997e-05 | 5.6997e-05 |   0.0 |  0.00
Modify  | 0.12193    | 0.12193    | 0.12193    |   0.0 |  0.17
Other   |            | 0.01121    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5843 ave        5843 max        5843 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:       528696 ave      528696 max      528696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528696
Ave neighs/atom = 132.174
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 = 333.377252593732, Press = 7.67462263127837
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) = 5.37 | 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   
      9000  -13813.334     -13813.334     -13985.21      -13985.21       332.50654      332.50654      47938.847      47938.847      2704.9852      2704.9852    
     10000  -13815.72      -13815.72      -13989.596     -13989.596      336.37597      336.37597      48011.608      48011.608      138.07105      138.07105    
Loop time of 71.7737 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.204 ns/day, 19.937 hours/ns, 13.933 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.619     | 71.619     | 71.619     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021994   | 0.021994   | 0.021994   |   0.0 |  0.03
Output  | 6.42e-05   | 6.42e-05   | 6.42e-05   |   0.0 |  0.00
Modify  | 0.12189    | 0.12189    | 0.12189    |   0.0 |  0.17
Other   |            | 0.01107    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           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:       529100 ave      529100 max      529100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529100
Ave neighs/atom = 132.275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.64698250859, Press = 7.04274743799418
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) = 5.37 | 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   
     10000  -13815.72      -13815.72      -13989.596     -13989.596      336.37597      336.37597      48011.608      48011.608      138.07105      138.07105    
     11000  -13815.342     -13815.342     -13987.204     -13987.204      332.47805      332.47805      48040.925      48040.925     -551.239       -551.239      
Loop time of 71.7998 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.203 ns/day, 19.944 hours/ns, 13.928 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.645     | 71.645     | 71.645     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022087   | 0.022087   | 0.022087   |   0.0 |  0.03
Output  | 6.2487e-05 | 6.2487e-05 | 6.2487e-05 |   0.0 |  0.00
Modify  | 0.12184    | 0.12184    | 0.12184    |   0.0 |  0.17
Other   |            | 0.01108    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           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:       528712 ave      528712 max      528712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528712
Ave neighs/atom = 132.178
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 = 333.418372857953, Press = 5.08554131066681
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) = 5.37 | 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   
     11000  -13815.342     -13815.342     -13987.204     -13987.204      332.47805      332.47805      48040.925      48040.925     -551.239       -551.239      
     12000  -13820.456     -13820.456     -13987.819     -13987.819      323.77507      323.77507      48042.77       48042.77      -781.88224     -781.88224    
Loop time of 71.6848 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.205 ns/day, 19.912 hours/ns, 13.950 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.53      | 71.53      | 71.53      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021934   | 0.021934   | 0.021934   |   0.0 |  0.03
Output  | 5.6957e-05 | 5.6957e-05 | 5.6957e-05 |   0.0 |  0.00
Modify  | 0.122      | 0.122      | 0.122      |   0.0 |  0.17
Other   |            | 0.01114    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5843 ave        5843 max        5843 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:       528082 ave      528082 max      528082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528082
Ave neighs/atom = 132.0205
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 = 333.326129036646, Press = 0.620993446458412
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) = 5.37 | 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   
     12000  -13820.456     -13820.456     -13987.819     -13987.819      323.77507      323.77507      48042.77       48042.77      -781.88224     -781.88224    
     13000  -13816.045     -13816.045     -13987.804     -13987.804      332.28049      332.28049      48058.409      48058.409     -1112.5824     -1112.5824    
Loop time of 71.8043 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.203 ns/day, 19.946 hours/ns, 13.927 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.649     | 71.649     | 71.649     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021987   | 0.021987   | 0.021987   |   0.0 |  0.03
Output  | 5.6496e-05 | 5.6496e-05 | 5.6496e-05 |   0.0 |  0.00
Modify  | 0.12207    | 0.12207    | 0.12207    |   0.0 |  0.17
Other   |            | 0.01117    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5842 ave        5842 max        5842 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:       528154 ave      528154 max      528154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528154
Ave neighs/atom = 132.0385
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 = 333.201637711837, Press = -4.86006571508816
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) = 5.37 | 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   
     13000  -13816.045     -13816.045     -13987.804     -13987.804      332.28049      332.28049      48058.409      48058.409     -1112.5824     -1112.5824    
     14000  -13815.125     -13815.125     -13986.631     -13986.631      331.78901      331.78901      47990.606      47990.606      1019.6297      1019.6297    
Loop time of 71.6295 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.206 ns/day, 19.897 hours/ns, 13.961 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.475     | 71.475     | 71.475     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02202    | 0.02202    | 0.02202    |   0.0 |  0.03
Output  | 0.00010581 | 0.00010581 | 0.00010581 |   0.0 |  0.00
Modify  | 0.12175    | 0.12175    | 0.12175    |   0.0 |  0.17
Other   |            | 0.01107    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5843 ave        5843 max        5843 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:       527862 ave      527862 max      527862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527862
Ave neighs/atom = 131.9655
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 = 332.883102703766, Press = -5.27108026280401
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) = 5.37 | 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   
     14000  -13815.125     -13815.125     -13986.631     -13986.631      331.78901      331.78901      47990.606      47990.606      1019.6297      1019.6297    
     15000  -13817.643     -13817.643     -13988.021     -13988.021      329.60861      329.60861      47947.633      47947.633      2091.3109      2091.3109    
Loop time of 71.5707 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.207 ns/day, 19.881 hours/ns, 13.972 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.416     | 71.416     | 71.416     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021904   | 0.021904   | 0.021904   |   0.0 |  0.03
Output  | 5.6125e-05 | 5.6125e-05 | 5.6125e-05 |   0.0 |  0.00
Modify  | 0.12184    | 0.12184    | 0.12184    |   0.0 |  0.17
Other   |            | 0.01105    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           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:       528594 ave      528594 max      528594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528594
Ave neighs/atom = 132.1485
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 = 332.945232766373, Press = -1.07034302201318
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) = 5.37 | 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   
     15000  -13817.643     -13817.643     -13988.021     -13988.021      329.60861      329.60861      47947.633      47947.633      2091.3109      2091.3109    
     16000  -13815.752     -13815.752     -13991.558     -13991.558      340.10902      340.10902      47978.935      47978.935      881.52555      881.52555    
Loop time of 71.7745 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.204 ns/day, 19.937 hours/ns, 13.933 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.619     | 71.619     | 71.619     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021954   | 0.021954   | 0.021954   |   0.0 |  0.03
Output  | 5.5104e-05 | 5.5104e-05 | 5.5104e-05 |   0.0 |  0.00
Modify  | 0.12216    | 0.12216    | 0.12216    |   0.0 |  0.17
Other   |            | 0.01113    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5843 ave        5843 max        5843 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:       529016 ave      529016 max      529016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529016
Ave neighs/atom = 132.254
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 = 333.16528897147, Press = 3.0327507623256
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) = 5.37 | 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   
     16000  -13815.752     -13815.752     -13991.558     -13991.558      340.10902      340.10902      47978.935      47978.935      881.52555      881.52555    
     17000  -13811.87      -13811.87      -13984.857     -13984.857      334.65423      334.65423      48029.179      48029.179      203.74996      203.74996    
Loop time of 71.6872 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.205 ns/day, 19.913 hours/ns, 13.949 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.532     | 71.532     | 71.532     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022055   | 0.022055   | 0.022055   |   0.0 |  0.03
Output  | 5.6136e-05 | 5.6136e-05 | 5.6136e-05 |   0.0 |  0.00
Modify  | 0.12225    | 0.12225    | 0.12225    |   0.0 |  0.17
Other   |            | 0.01126    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5842 ave        5842 max        5842 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:       528714 ave      528714 max      528714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528714
Ave neighs/atom = 132.1785
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 = 333.218427502751, Press = 3.24625786649126
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) = 5.37 | 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   
     17000  -13811.87      -13811.87      -13984.857     -13984.857      334.65423      334.65423      48029.179      48029.179      203.74996      203.74996    
     18000  -13816.823     -13816.823     -13989.723     -13989.723      334.48722      334.48722      48041.635      48041.635     -734.00197     -734.00197    
Loop time of 71.607 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.207 ns/day, 19.891 hours/ns, 13.965 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.452     | 71.452     | 71.452     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022003   | 0.022003   | 0.022003   |   0.0 |  0.03
Output  | 5.4172e-05 | 5.4172e-05 | 5.4172e-05 |   0.0 |  0.00
Modify  | 0.12202    | 0.12202    | 0.12202    |   0.0 |  0.17
Other   |            | 0.0111     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5845 ave        5845 max        5845 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:       528096 ave      528096 max      528096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528096
Ave neighs/atom = 132.024
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 = 333.202198339992, Press = 1.97304952552085
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) = 5.37 | 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   
     18000  -13816.823     -13816.823     -13989.723     -13989.723      334.48722      334.48722      48041.635      48041.635     -734.00197     -734.00197    
     19000  -13817.331     -13817.331     -13987.7       -13987.7        329.59016      329.59016      48048.486      48048.486     -780.44078     -780.44078    
Loop time of 71.6737 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.205 ns/day, 19.909 hours/ns, 13.952 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.519     | 71.519     | 71.519     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022015   | 0.022015   | 0.022015   |   0.0 |  0.03
Output  | 5.6015e-05 | 5.6015e-05 | 5.6015e-05 |   0.0 |  0.00
Modify  | 0.12191    | 0.12191    | 0.12191    |   0.0 |  0.17
Other   |            | 0.0111     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5845 ave        5845 max        5845 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:       528520 ave      528520 max      528520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528520
Ave neighs/atom = 132.13
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 = 333.166402096568, Press = -0.627250168744629
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) = 5.37 | 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   
     19000  -13817.331     -13817.331     -13987.7       -13987.7        329.59016      329.59016      48048.486      48048.486     -780.44078     -780.44078    
     20000  -13815.553     -13815.553     -13989.012     -13989.012      335.56737      335.56737      48038.942      48038.942     -460.2485      -460.2485     
Loop time of 71.8041 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.203 ns/day, 19.946 hours/ns, 13.927 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.649     | 71.649     | 71.649     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022165   | 0.022165   | 0.022165   |   0.0 |  0.03
Output  | 5.4513e-05 | 5.4513e-05 | 5.4513e-05 |   0.0 |  0.00
Modify  | 0.12209    | 0.12209    | 0.12209    |   0.0 |  0.17
Other   |            | 0.01111    |            |       |  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:       528244 ave      528244 max      528244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528244
Ave neighs/atom = 132.061
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 = 333.08885883844, Press = -1.41670024458664
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) = 5.37 | 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   
     20000  -13815.553     -13815.553     -13989.012     -13989.012      335.56737      335.56737      48038.942      48038.942     -460.2485      -460.2485     
     21000  -13813.485     -13813.485     -13985.898     -13985.898      333.54388      333.54388      47994.603      47994.603      961.4292       961.4292     
Loop time of 71.5894 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.207 ns/day, 19.886 hours/ns, 13.969 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.434     | 71.434     | 71.434     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022092   | 0.022092   | 0.022092   |   0.0 |  0.03
Output  | 5.9262e-05 | 5.9262e-05 | 5.9262e-05 |   0.0 |  0.00
Modify  | 0.1219     | 0.1219     | 0.1219     |   0.0 |  0.17
Other   |            | 0.0111     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           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:       528390 ave      528390 max      528390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528390
Ave neighs/atom = 132.0975
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
48020.4546155335

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0