# 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 3.620386697351933*${_u_distance}
variable latticeconst_converted equal 3.620386697351933*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.62038669735193
Lattice spacing in x,y,z = 3.6203867 3.6203867 3.6203867
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.203867 36.203867 36.203867)
  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 (36.203867 36.203867 36.203867)
  create_atoms CPU = 0.007 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_AsadiZaeemNouranian_2015_Cu__MO_390178379548_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 47453.1319343421    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47453.1319343421/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47453.1319343421/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47453.1319343421/(1*1*${_u_distance})
variable      V0_metal equal 47453.1319343421/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47453.1319343421*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47453.1319343421 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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_390178379548_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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -13998.129     -13998.129     -14160         -14160          313.15         313.15         47453.132      47453.132      3643.5507      3643.5507    
      1000  -13824.411     -13824.411     -13992.562     -13992.562      325.29972      325.29972      48236.943      48236.943     -2261.5057     -2261.5057    
Loop time of 193.977 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.445 ns/day, 53.882 hours/ns, 5.155 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 193.09     | 193.09     | 193.09     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14339    | 0.14339    | 0.14339    |   0.0 |  0.07
Output  | 0.00024926 | 0.00024926 | 0.00024926 |   0.0 |  0.00
Modify  | 0.65187    | 0.65187    | 0.65187    |   0.0 |  0.34
Other   |            | 0.09477    |            |       |  0.05

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:       312000 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -13824.411     -13824.411     -13992.562     -13992.562      325.29972      325.29972      48236.943      48236.943     -2261.5057     -2261.5057    
      2000  -13837.354     -13837.354     -14002.091     -14002.091      318.69611      318.69611      48152.606      48152.606     -516.13925     -516.13925    
Loop time of 200.808 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.430 ns/day, 55.780 hours/ns, 4.980 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 199.93     | 199.93     | 199.93     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14201    | 0.14201    | 0.14201    |   0.0 |  0.07
Output  | 0.00023219 | 0.00023219 | 0.00023219 |   0.0 |  0.00
Modify  | 0.64202    | 0.64202    | 0.64202    |   0.0 |  0.32
Other   |            | 0.09317    |            |       |  0.05

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:       310380 ave      310380 max      310380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310380
Ave neighs/atom = 77.595
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -13837.354     -13837.354     -14002.091     -14002.091      318.69611      318.69611      48152.606      48152.606     -516.13925     -516.13925    
      3000  -13830.946     -13830.946     -13997.166     -13997.166      321.56286      321.56286      48139.376      48139.376      420.71989      420.71989    
Loop time of 202.59 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.426 ns/day, 56.275 hours/ns, 4.936 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 201.7      | 201.7      | 201.7      |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14409    | 0.14409    | 0.14409    |   0.0 |  0.07
Output  | 0.00023011 | 0.00023011 | 0.00023011 |   0.0 |  0.00
Modify  | 0.64772    | 0.64772    | 0.64772    |   0.0 |  0.32
Other   |            | 0.09306    |            |       |  0.05

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:       310824 ave      310824 max      310824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310824
Ave neighs/atom = 77.706
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -13830.946     -13830.946     -13997.166     -13997.166      321.56286      321.56286      48139.376      48139.376      420.71989      420.71989    
      4000  -13835.709     -13835.709     -13998.291     -13998.291      314.5268       314.5268       48182.574      48182.574     -1017.9344     -1017.9344    
Loop time of 203.236 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.425 ns/day, 56.455 hours/ns, 4.920 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.34     | 202.34     | 202.34     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14439    | 0.14439    | 0.14439    |   0.0 |  0.07
Output  | 0.00023358 | 0.00023358 | 0.00023358 |   0.0 |  0.00
Modify  | 0.65344    | 0.65344    | 0.65344    |   0.0 |  0.32
Other   |            | 0.09423    |            |       |  0.05

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:       310652 ave      310652 max      310652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310652
Ave neighs/atom = 77.663
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -13835.709     -13835.709     -13998.291     -13998.291      314.5268       314.5268       48182.574      48182.574     -1017.9344     -1017.9344    
      5000  -13834         -13834         -13999.9       -13999.9        320.94561      320.94561      48136.223      48136.223      174.25247      174.25247    
Loop time of 236.809 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.365 ns/day, 65.780 hours/ns, 4.223 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 235.74     | 235.74     | 235.74     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16049    | 0.16049    | 0.16049    |   0.0 |  0.07
Output  | 0.00030844 | 0.00030844 | 0.00030844 |   0.0 |  0.00
Modify  | 0.80475    | 0.80475    | 0.80475    |   0.0 |  0.34
Other   |            | 0.106      |            |       |  0.04

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:       310622 ave      310622 max      310622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310622
Ave neighs/atom = 77.6555
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 = 316.378737369898, Press = -716.285602607146
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -13834         -13834         -13999.9       -13999.9        320.94561      320.94561      48136.223      48136.223      174.25247      174.25247    
      6000  -13831.889     -13831.889     -13996.332     -13996.332      318.12571      318.12571      48159.062      48159.062     -26.090422     -26.090422    
Loop time of 235.406 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.367 ns/day, 65.391 hours/ns, 4.248 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 234.33     | 234.33     | 234.33     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15885    | 0.15885    | 0.15885    |   0.0 |  0.07
Output  | 0.00023934 | 0.00023934 | 0.00023934 |   0.0 |  0.00
Modify  | 0.81378    | 0.81378    | 0.81378    |   0.0 |  0.35
Other   |            | 0.1061     |            |       |  0.05

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:       310632 ave      310632 max      310632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310632
Ave neighs/atom = 77.658
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 = 312.575580175592, Press = 19.117116574236
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -13831.889     -13831.889     -13996.332     -13996.332      318.12571      318.12571      48159.062      48159.062     -26.090422     -26.090422    
      7000  -13838.174     -13838.174     -13996.647     -13996.647      306.57524      306.57524      48188.863      48188.863     -1153.2497     -1153.2497    
Loop time of 221.715 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.390 ns/day, 61.587 hours/ns, 4.510 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 220.71     | 220.71     | 220.71     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15027    | 0.15027    | 0.15027    |   0.0 |  0.07
Output  | 0.00023353 | 0.00023353 | 0.00023353 |   0.0 |  0.00
Modify  | 0.75749    | 0.75749    | 0.75749    |   0.0 |  0.34
Other   |            | 0.1017     |            |       |  0.05

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:       310750 ave      310750 max      310750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310750
Ave neighs/atom = 77.6875
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 = 313.058708866009, Press = -31.8671464265378
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -13838.174     -13838.174     -13996.647     -13996.647      306.57524      306.57524      48188.863      48188.863     -1153.2497     -1153.2497    
      8000  -13832.081     -13832.081     -13995.514     -13995.514      316.17358      316.17358      48098.891      48098.891      1720.2838      1720.2838    
Loop time of 238.1 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.363 ns/day, 66.139 hours/ns, 4.200 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 236.99     | 236.99     | 236.99     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16326    | 0.16326    | 0.16326    |   0.0 |  0.07
Output  | 0.00019217 | 0.00019217 | 0.00019217 |   0.0 |  0.00
Modify  | 0.84266    | 0.84266    | 0.84266    |   0.0 |  0.35
Other   |            | 0.1057     |            |       |  0.04

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:       310708 ave      310708 max      310708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310708
Ave neighs/atom = 77.677
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 = 313.239002247397, Press = -7.57842516834724
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -13832.081     -13832.081     -13995.514     -13995.514      316.17358      316.17358      48098.891      48098.891      1720.2838      1720.2838    
      9000  -13830.951     -13830.951     -13991.377     -13991.377      310.35379      310.35379      48214.157      48214.157     -1397.2472     -1397.2472    
Loop time of 220.246 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.392 ns/day, 61.179 hours/ns, 4.540 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 219.23     | 219.23     | 219.23     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15189    | 0.15189    | 0.15189    |   0.0 |  0.07
Output  | 0.00023029 | 0.00023029 | 0.00023029 |   0.0 |  0.00
Modify  | 0.75714    | 0.75714    | 0.75714    |   0.0 |  0.34
Other   |            | 0.1019     |            |       |  0.05

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:       310622 ave      310622 max      310622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310622
Ave neighs/atom = 77.6555
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 = 313.386863384743, Press = -1.43415336597919
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -13830.951     -13830.951     -13991.377     -13991.377      310.35379      310.35379      48214.157      48214.157     -1397.2472     -1397.2472    
     10000  -13833.961     -13833.961     -13996.809     -13996.809      315.04002      315.04002      48147.997      48147.997      109.13543      109.13543    
Loop time of 199.912 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.432 ns/day, 55.531 hours/ns, 5.002 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 199.01     | 199.01     | 199.01     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13713    | 0.13713    | 0.13713    |   0.0 |  0.07
Output  | 0.00019061 | 0.00019061 | 0.00019061 |   0.0 |  0.00
Modify  | 0.66429    | 0.66429    | 0.66429    |   0.0 |  0.33
Other   |            | 0.0964     |            |       |  0.05

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:       310382 ave      310382 max      310382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310382
Ave neighs/atom = 77.5955
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 = 313.735149971624, Press = -13.906532308851
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -13833.961     -13833.961     -13996.809     -13996.809      315.04002      315.04002      48147.997      48147.997      109.13543      109.13543    
     11000  -13831.617     -13831.617     -13996.946     -13996.946      319.84005      319.84005      48145.181      48145.181      206.64487      206.64487    
Loop time of 210.979 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.410 ns/day, 58.605 hours/ns, 4.740 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 210.02     | 210.02     | 210.02     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14325    | 0.14325    | 0.14325    |   0.0 |  0.07
Output  | 0.00025385 | 0.00025385 | 0.00025385 |   0.0 |  0.00
Modify  | 0.71272    | 0.71272    | 0.71272    |   0.0 |  0.34
Other   |            | 0.09962    |            |       |  0.05

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:       310732 ave      310732 max      310732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310732
Ave neighs/atom = 77.683
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 = 313.682563956472, Press = 0.701082591876162
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -13831.617     -13831.617     -13996.946     -13996.946      319.84005      319.84005      48145.181      48145.181      206.64487      206.64487    
     12000  -13834.351     -13834.351     -13997.876     -13997.876      316.35041      316.35041      48186.813      48186.813     -1078.5417     -1078.5417    
Loop time of 237.42 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.364 ns/day, 65.950 hours/ns, 4.212 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    | 236.33     | 236.33     | 236.33     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15949    | 0.15949    | 0.15949    |   0.0 |  0.07
Output  | 0.00025542 | 0.00025542 | 0.00025542 |   0.0 |  0.00
Modify  | 0.82799    | 0.82799    | 0.82799    |   0.0 |  0.35
Other   |            | 0.1054     |            |       |  0.04

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:       310704 ave      310704 max      310704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310704
Ave neighs/atom = 77.676
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 = 313.752437019969, Press = -6.04847593337916
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -13834.351     -13834.351     -13997.876     -13997.876      316.35041      316.35041      48186.813      48186.813     -1078.5417     -1078.5417    
     13000  -13831.54      -13831.54      -13993.811     -13993.811      313.92352      313.92352      48111.077      48111.077      1496.5249      1496.5249    
Loop time of 237.269 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.364 ns/day, 65.908 hours/ns, 4.215 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 236.18     | 236.18     | 236.18     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16066    | 0.16066    | 0.16066    |   0.0 |  0.07
Output  | 0.00019174 | 0.00019174 | 0.00019174 |   0.0 |  0.00
Modify  | 0.82116    | 0.82116    | 0.82116    |   0.0 |  0.35
Other   |            | 0.105      |            |       |  0.04

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:       310622 ave      310622 max      310622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310622
Ave neighs/atom = 77.6555
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 = 313.625028104757, Press = -3.33530856274189
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -13831.54      -13831.54      -13993.811     -13993.811      313.92352      313.92352      48111.077      48111.077      1496.5249      1496.5249    
     14000  -13837.125     -13837.125     -13997.114     -13997.114      309.50834      309.50834      48187.457      48187.457     -1061.4295     -1061.4295    
Loop time of 235.839 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.366 ns/day, 65.511 hours/ns, 4.240 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 234.75     | 234.75     | 234.75     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16007    | 0.16007    | 0.16007    |   0.0 |  0.07
Output  | 0.00051059 | 0.00051059 | 0.00051059 |   0.0 |  0.00
Modify  | 0.8202     | 0.8202     | 0.8202     |   0.0 |  0.35
Other   |            | 0.1051     |            |       |  0.04

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:       310638 ave      310638 max      310638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310638
Ave neighs/atom = 77.6595
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 = 313.558752412703, Press = 2.71614979742745
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -13837.125     -13837.125     -13997.114     -13997.114      309.50834      309.50834      48187.457      48187.457     -1061.4295     -1061.4295    
     15000  -13828.7       -13828.7       -13990.859     -13990.859      313.70758      313.70758      48172.077      48172.077     -28.352223     -28.352223    
Loop time of 217.963 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.396 ns/day, 60.545 hours/ns, 4.588 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 216.98     | 216.98     | 216.98     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15025    | 0.15025    | 0.15025    |   0.0 |  0.07
Output  | 0.0001901  | 0.0001901  | 0.0001901  |   0.0 |  0.00
Modify  | 0.73123    | 0.73123    | 0.73123    |   0.0 |  0.34
Other   |            | 0.09682    |            |       |  0.04

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:       310664 ave      310664 max      310664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310664
Ave neighs/atom = 77.666
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 = 313.616052241907, Press = -10.2834020148271
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -13828.7       -13828.7       -13990.859     -13990.859      313.70758      313.70758      48172.077      48172.077     -28.352223     -28.352223    
     16000  -13835.207     -13835.207     -13997.769     -13997.769      314.48636      314.48636      48118.391      48118.391      824.46009      824.46009    
Loop time of 201.718 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.428 ns/day, 56.033 hours/ns, 4.957 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 200.81     | 200.81     | 200.81     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14385    | 0.14385    | 0.14385    |   0.0 |  0.07
Output  | 0.00019348 | 0.00019348 | 0.00019348 |   0.0 |  0.00
Modify  | 0.66985    | 0.66985    | 0.66985    |   0.0 |  0.33
Other   |            | 0.09305    |            |       |  0.05

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:       310522 ave      310522 max      310522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310522
Ave neighs/atom = 77.6305
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 = 313.662555492204, Press = 0.432221162368684
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -13835.207     -13835.207     -13997.769     -13997.769      314.48636      314.48636      48118.391      48118.391      824.46009      824.46009    
     17000  -13829.995     -13829.995     -13991.837     -13991.837      313.09544      313.09544      48211.385      48211.385     -1181.3355     -1181.3355    
Loop time of 215.566 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.401 ns/day, 59.880 hours/ns, 4.639 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 214.59     | 214.59     | 214.59     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14998    | 0.14998    | 0.14998    |   0.0 |  0.07
Output  | 0.00026909 | 0.00026909 | 0.00026909 |   0.0 |  0.00
Modify  | 0.72918    | 0.72918    | 0.72918    |   0.0 |  0.34
Other   |            | 0.09715    |            |       |  0.05

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:       310688 ave      310688 max      310688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310688
Ave neighs/atom = 77.672
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 = 313.797009927115, Press = -3.50664789530041
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -13829.995     -13829.995     -13991.837     -13991.837      313.09544      313.09544      48211.385      48211.385     -1181.3355     -1181.3355    
     18000  -13833.778     -13833.778     -13996.298     -13996.298      314.40557      314.40557      48120.554      48120.554      911.83953      911.83953    
Loop time of 237.528 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.364 ns/day, 65.980 hours/ns, 4.210 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 236.43     | 236.43     | 236.43     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16167    | 0.16167    | 0.16167    |   0.0 |  0.07
Output  | 0.0001915  | 0.0001915  | 0.0001915  |   0.0 |  0.00
Modify  | 0.83403    | 0.83403    | 0.83403    |   0.0 |  0.35
Other   |            | 0.1057     |            |       |  0.04

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:       310388 ave      310388 max      310388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310388
Ave neighs/atom = 77.597
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 = 313.808654015045, Press = -3.45125214715868
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -13833.778     -13833.778     -13996.298     -13996.298      314.40557      314.40557      48120.554      48120.554      911.83953      911.83953    
     19000  -13837.561     -13837.561     -13995.106     -13995.106      304.78041      304.78041      48167.279      48167.279     -333.75627     -333.75627    
Loop time of 230.577 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.375 ns/day, 64.049 hours/ns, 4.337 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 229.52     | 229.52     | 229.52     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15714    | 0.15714    | 0.15714    |   0.0 |  0.07
Output  | 0.00019709 | 0.00019709 | 0.00019709 |   0.0 |  0.00
Modify  | 0.79854    | 0.79854    | 0.79854    |   0.0 |  0.35
Other   |            | 0.105      |            |       |  0.05

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:       310586 ave      310586 max      310586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310586
Ave neighs/atom = 77.6465
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 = 313.794436241345, Press = 1.51702591616693
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -13837.561     -13837.561     -13995.106     -13995.106      304.78041      304.78041      48167.279      48167.279     -333.75627     -333.75627    
     20000  -13836.692     -13836.692     -13996.395     -13996.395      308.9556       308.9556       48163.26       48163.26      -309.97938     -309.97938    
Loop time of 231.956 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.372 ns/day, 64.432 hours/ns, 4.311 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 230.88     | 230.88     | 230.88     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15886    | 0.15886    | 0.15886    |   0.0 |  0.07
Output  | 0.00019662 | 0.00019662 | 0.00019662 |   0.0 |  0.00
Modify  | 0.81053    | 0.81053    | 0.81053    |   0.0 |  0.35
Other   |            | 0.1056     |            |       |  0.05

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:       310706 ave      310706 max      310706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310706
Ave neighs/atom = 77.6765
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 = 313.713010995993, Press = -5.9812906885435
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -13836.692     -13836.692     -13996.395     -13996.395      308.9556       308.9556       48163.26       48163.26      -309.97938     -309.97938    
     21000  -13835.633     -13835.633     -13997.51      -13997.51       313.16068      313.16068      48123.008      48123.008      715.4138       715.4138     
Loop time of 236.972 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.365 ns/day, 65.826 hours/ns, 4.220 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 235.88     | 235.88     | 235.88     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16005    | 0.16005    | 0.16005    |   0.0 |  0.07
Output  | 0.00027112 | 0.00027112 | 0.00027112 |   0.0 |  0.00
Modify  | 0.82593    | 0.82593    | 0.82593    |   0.0 |  0.35
Other   |            | 0.1062     |            |       |  0.04

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:       310670 ave      310670 max      310670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310670
Ave neighs/atom = 77.6675
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 = 313.570424792178, Press = -0.809617867058759
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -13835.633     -13835.633     -13997.51      -13997.51       313.16068      313.16068      48123.008      48123.008      715.4138       715.4138     
     22000  -13836.855     -13836.855     -13997.544     -13997.544      310.86308      310.86308      48173.917      48173.917     -659.40277     -659.40277    
Loop time of 236.839 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.365 ns/day, 65.789 hours/ns, 4.222 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 235.73     | 235.73     | 235.73     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16345    | 0.16345    | 0.16345    |   0.0 |  0.07
Output  | 0.00025204 | 0.00025204 | 0.00025204 |   0.0 |  0.00
Modify  | 0.83916    | 0.83916    | 0.83916    |   0.0 |  0.35
Other   |            | 0.1084     |            |       |  0.05

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:       310730 ave      310730 max      310730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310730
Ave neighs/atom = 77.6825
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 = 313.556560070862, Press = -1.35395352796508
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -13836.855     -13836.855     -13997.544     -13997.544      310.86308      310.86308      48173.917      48173.917     -659.40277     -659.40277    
     23000  -13833.48      -13833.48      -13996.169     -13996.169      314.73294      314.73294      48150.185      48150.185      159.12746      159.12746    
Loop time of 229.879 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.376 ns/day, 63.855 hours/ns, 4.350 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 228.82     | 228.82     | 228.82     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1568     | 0.1568     | 0.1568     |   0.0 |  0.07
Output  | 0.00024862 | 0.00024862 | 0.00024862 |   0.0 |  0.00
Modify  | 0.79959    | 0.79959    | 0.79959    |   0.0 |  0.35
Other   |            | 0.1054     |            |       |  0.05

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:       310730 ave      310730 max      310730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310730
Ave neighs/atom = 77.6825
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 = 313.474788642716, Press = -2.67105121207304
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -13833.48      -13833.48      -13996.169     -13996.169      314.73294      314.73294      48150.185      48150.185      159.12746      159.12746    
     24000  -13831.418     -13831.418     -13995.185     -13995.185      316.81766      316.81766      48148.327      48148.327      347.04168      347.04168    
Loop time of 212.39 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.407 ns/day, 58.997 hours/ns, 4.708 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    | 211.42     | 211.42     | 211.42     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14931    | 0.14931    | 0.14931    |   0.0 |  0.07
Output  | 0.00025274 | 0.00025274 | 0.00025274 |   0.0 |  0.00
Modify  | 0.72102    | 0.72102    | 0.72102    |   0.0 |  0.34
Other   |            | 0.09905    |            |       |  0.05

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:       310704 ave      310704 max      310704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310704
Ave neighs/atom = 77.676
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 = 313.365175921805, Press = 1.07528734224979
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -13831.418     -13831.418     -13995.185     -13995.185      316.81766      316.81766      48148.327      48148.327      347.04168      347.04168    
     25000  -13835.552     -13835.552     -13997.162     -13997.162      312.64589      312.64589      48231.233      48231.233     -2397.7881     -2397.7881    
Loop time of 234.767 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.368 ns/day, 65.213 hours/ns, 4.260 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 233.68     | 233.68     | 233.68     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16224    | 0.16224    | 0.16224    |   0.0 |  0.07
Output  | 0.00019275 | 0.00019275 | 0.00019275 |   0.0 |  0.00
Modify  | 0.81936    | 0.81936    | 0.81936    |   0.0 |  0.35
Other   |            | 0.1056     |            |       |  0.04

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:       310694 ave      310694 max      310694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310694
Ave neighs/atom = 77.6735
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 = 313.392510044258, Press = -3.76772395311569
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -13835.552     -13835.552     -13997.162     -13997.162      312.64589      312.64589      48231.233      48231.233     -2397.7881     -2397.7881    
     26000  -13832.014     -13832.014     -13996.882     -13996.882      318.95001      318.95001      48094.033      48094.033      1653.843       1653.843     
Loop time of 202.434 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.427 ns/day, 56.232 hours/ns, 4.940 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 201.52     | 201.52     | 201.52     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14266    | 0.14266    | 0.14266    |   0.0 |  0.07
Output  | 0.00019186 | 0.00019186 | 0.00019186 |   0.0 |  0.00
Modify  | 0.6764     | 0.6764     | 0.6764     |   0.0 |  0.33
Other   |            | 0.09631    |            |       |  0.05

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:       310656 ave      310656 max      310656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310656
Ave neighs/atom = 77.664
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 = 313.479452481329, Press = -1.26031857414085
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -13832.014     -13832.014     -13996.882     -13996.882      318.95001      318.95001      48094.033      48094.033      1653.843       1653.843     
     27000  -13838.839     -13838.839     -13996.931     -13996.931      305.83834      305.83834      48152.33       48152.33      -190.41656     -190.41656    
Loop time of 235.773 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.366 ns/day, 65.492 hours/ns, 4.241 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 234.68     | 234.68     | 234.68     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16188    | 0.16188    | 0.16188    |   0.0 |  0.07
Output  | 0.00023033 | 0.00023033 | 0.00023033 |   0.0 |  0.00
Modify  | 0.82284    | 0.82284    | 0.82284    |   0.0 |  0.35
Other   |            | 0.1062     |            |       |  0.05

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:       310722 ave      310722 max      310722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310722
Ave neighs/atom = 77.6805
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 = 313.464491906755, Press = -0.265084917602748
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -13838.839     -13838.839     -13996.931     -13996.931      305.83834      305.83834      48152.33       48152.33      -190.41656     -190.41656    
     28000  -13832.977     -13832.977     -13994.049     -13994.049      311.60498      311.60498      48166.92       48166.92      -249.49372     -249.49372    
Loop time of 225.139 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.384 ns/day, 62.539 hours/ns, 4.442 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 224.1      | 224.1      | 224.1      |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15437    | 0.15437    | 0.15437    |   0.0 |  0.07
Output  | 0.00019004 | 0.00019004 | 0.00019004 |   0.0 |  0.00
Modify  | 0.78259    | 0.78259    | 0.78259    |   0.0 |  0.35
Other   |            | 0.104      |            |       |  0.05

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:       310522 ave      310522 max      310522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310522
Ave neighs/atom = 77.6305
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 = 313.426012828148, Press = -2.02539794367675
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -13832.977     -13832.977     -13994.049     -13994.049      311.60498      311.60498      48166.92       48166.92      -249.49372     -249.49372    
     29000  -13838.344     -13838.344     -14000.274     -14000.274      313.26493      313.26493      48091.17       48091.17       1423.1154      1423.1154    
Loop time of 199.807 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.432 ns/day, 55.502 hours/ns, 5.005 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 198.91     | 198.91     | 198.91     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13784    | 0.13784    | 0.13784    |   0.0 |  0.07
Output  | 0.00023759 | 0.00023759 | 0.00023759 |   0.0 |  0.00
Modify  | 0.66513    | 0.66513    | 0.66513    |   0.0 |  0.33
Other   |            | 0.09742    |            |       |  0.05

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:       310626 ave      310626 max      310626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310626
Ave neighs/atom = 77.6565
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 = 313.38937257694, Press = -1.03064963682197
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -13838.344     -13838.344     -14000.274     -14000.274      313.26493      313.26493      48091.17       48091.17       1423.1154      1423.1154    
     30000  -13831.689     -13831.689     -13991.67      -13991.67       309.49437      309.49437      48225.647      48225.647     -1697.6699     -1697.6699    
Loop time of 204.446 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.423 ns/day, 56.791 hours/ns, 4.891 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 203.52     | 203.52     | 203.52     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14176    | 0.14176    | 0.14176    |   0.0 |  0.07
Output  | 0.00023848 | 0.00023848 | 0.00023848 |   0.0 |  0.00
Modify  | 0.68476    | 0.68476    | 0.68476    |   0.0 |  0.33
Other   |            | 0.09777    |            |       |  0.05

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:       310894 ave      310894 max      310894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310894
Ave neighs/atom = 77.7235
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 = 313.372723232564, Press = 1.12942349263511
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -13831.689     -13831.689     -13991.67      -13991.67       309.49437      309.49437      48225.647      48225.647     -1697.6699     -1697.6699    
     31000  -13833.725     -13833.725     -13994.868     -13994.868      311.74262      311.74262      48160.829      48160.829     -61.836921     -61.836921    
Loop time of 210.571 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.410 ns/day, 58.492 hours/ns, 4.749 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 209.6      | 209.6      | 209.6      |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14841    | 0.14841    | 0.14841    |   0.0 |  0.07
Output  | 0.00019226 | 0.00019226 | 0.00019226 |   0.0 |  0.00
Modify  | 0.71916    | 0.71916    | 0.71916    |   0.0 |  0.34
Other   |            | 0.0988     |            |       |  0.05

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:       310534 ave      310534 max      310534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310534
Ave neighs/atom = 77.6335
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 = 313.411687605455, Press = -3.15398138064659
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -13833.725     -13833.725     -13994.868     -13994.868      311.74262      311.74262      48160.829      48160.829     -61.836921     -61.836921    
     32000  -13831.774     -13831.774     -13996.261     -13996.261      318.21006      318.21006      48136.344      48136.344      526.55688      526.55688    
Loop time of 210.457 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.411 ns/day, 58.460 hours/ns, 4.752 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 209.5      | 209.5      | 209.5      |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14742    | 0.14742    | 0.14742    |   0.0 |  0.07
Output  | 0.00019309 | 0.00019309 | 0.00019309 |   0.0 |  0.00
Modify  | 0.70888    | 0.70888    | 0.70888    |   0.0 |  0.34
Other   |            | 0.09734    |            |       |  0.05

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:       310628 ave      310628 max      310628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310628
Ave neighs/atom = 77.657
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 = 313.40047163461, Press = -0.230381161854111
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -13831.774     -13831.774     -13996.261     -13996.261      318.21006      318.21006      48136.344      48136.344      526.55688      526.55688    
     33000  -13838.794     -13838.794     -13999.483     -13999.483      310.86437      310.86437      48184.401      48184.401     -1267.5554     -1267.5554    
Loop time of 235.761 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.366 ns/day, 65.489 hours/ns, 4.242 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 234.69     | 234.69     | 234.69     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15947    | 0.15947    | 0.15947    |   0.0 |  0.07
Output  | 0.0001947  | 0.0001947  | 0.0001947  |   0.0 |  0.00
Modify  | 0.80626    | 0.80626    | 0.80626    |   0.0 |  0.34
Other   |            | 0.1043     |            |       |  0.04

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:       310654 ave      310654 max      310654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310654
Ave neighs/atom = 77.6635
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 = 313.34464128693, Press = -0.97406460881366
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -13838.794     -13838.794     -13999.483     -13999.483      310.86437      310.86437      48184.401      48184.401     -1267.5554     -1267.5554    
     34000  -13835.385     -13835.385     -13997.242     -13997.242      313.12276      313.12276      48130.171      48130.171      614.62989      614.62989    
Loop time of 235.863 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.366 ns/day, 65.518 hours/ns, 4.240 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 234.77     | 234.77     | 234.77     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15982    | 0.15982    | 0.15982    |   0.0 |  0.07
Output  | 0.00027046 | 0.00027046 | 0.00027046 |   0.0 |  0.00
Modify  | 0.82457    | 0.82457    | 0.82457    |   0.0 |  0.35
Other   |            | 0.1065     |            |       |  0.05

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:       310730 ave      310730 max      310730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310730
Ave neighs/atom = 77.6825
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 = 313.356674724171, Press = -2.23836540125615
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -13835.385     -13835.385     -13997.242     -13997.242      313.12276      313.12276      48130.171      48130.171      614.62989      614.62989    
     35000  -13830.827     -13830.827     -13995.433     -13995.433      318.44243      318.44243      48115.136      48115.136      1147.2769      1147.2769    
Loop time of 235.98 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.366 ns/day, 65.550 hours/ns, 4.238 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 234.88     | 234.88     | 234.88     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16127    | 0.16127    | 0.16127    |   0.0 |  0.07
Output  | 0.00025474 | 0.00025474 | 0.00025474 |   0.0 |  0.00
Modify  | 0.83518    | 0.83518    | 0.83518    |   0.0 |  0.35
Other   |            | 0.1069     |            |       |  0.05

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:       310880 ave      310880 max      310880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310880
Ave neighs/atom = 77.72
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 = 313.344537613465, Press = 3.08117387935431
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -13830.827     -13830.827     -13995.433     -13995.433      318.44243      318.44243      48115.136      48115.136      1147.2769      1147.2769    
     36000  -13836.893     -13836.893     -13992.788     -13992.788      301.5895       301.5895       48220.704      48220.704     -1687.3002     -1687.3002    
Loop time of 235.892 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.366 ns/day, 65.526 hours/ns, 4.239 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 234.78     | 234.78     | 234.78     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16097    | 0.16097    | 0.16097    |   0.0 |  0.07
Output  | 0.00025716 | 0.00025716 | 0.00025716 |   0.0 |  0.00
Modify  | 0.84314    | 0.84314    | 0.84314    |   0.0 |  0.36
Other   |            | 0.107      |            |       |  0.05

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:       310716 ave      310716 max      310716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310716
Ave neighs/atom = 77.679
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 = 313.355371127342, Press = -1.87634870406973
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -13836.893     -13836.893     -13992.788     -13992.788      301.5895       301.5895       48220.704      48220.704     -1687.3002     -1687.3002    
     37000  -13830.995     -13830.995     -13995.54      -13995.54       318.32258      318.32258      48118.756      48118.756      1125.413       1125.413     
Loop time of 235.538 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.367 ns/day, 65.427 hours/ns, 4.246 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 234.43     | 234.43     | 234.43     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1622     | 0.1622     | 0.1622     |   0.0 |  0.07
Output  | 0.00025407 | 0.00025407 | 0.00025407 |   0.0 |  0.00
Modify  | 0.83438    | 0.83438    | 0.83438    |   0.0 |  0.35
Other   |            | 0.1064     |            |       |  0.05

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:       310554 ave      310554 max      310554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310554
Ave neighs/atom = 77.6385
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 = 313.34166496826, Press = -0.956307874361075
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
  ghost atom cutoff = 6
  binsize = 3, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -13830.995     -13830.995     -13995.54      -13995.54       318.32258      318.32258      48118.756      48118.756      1125.413       1125.413     
     38000  -13838.036     -13838.036     -13999.632     -13999.632      312.61827      312.61827      48175.598      48175.598     -1000.7954     -1000.7954    
Loop time of 237.207 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.364 ns/day, 65.891 hours/ns, 4.216 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 236.1      | 236.1      | 236.1      |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16317    | 0.16317    | 0.16317    |   0.0 |  0.07
Output  | 0.00019563 | 0.00019563 | 0.00019563 |   0.0 |  0.00
Modify  | 0.8386     | 0.8386     | 0.8386     |   0.0 |  0.35
Other   |            | 0.1057     |            |       |  0.04

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:       310720 ave      310720 max      310720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 310720
Ave neighs/atom = 77.68
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
48154.9395394377

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0