# 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 3.9173715263605122*${_u_distance}
variable latticeconst_converted equal 3.9173715263605122*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.91737152636051
Lattice spacing in x,y,z = 3.9173715 3.9173715 3.9173715
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.173715 39.173715 39.173715)
  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 (39.173715 39.173715 39.173715)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

kim_interactions Pt

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

kim interactions Pt
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtAl__MO_793141037706_002
pair_coeff * * Pt
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 60115.198698193    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.198698193/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.198698193/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.198698193/(1*1*${_u_distance})
variable      V0_metal equal 60115.198698193/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60115.198698193*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60115.198698193 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_793141037706_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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -22918.129     -22918.129     -23080         -23080          313.15         313.15         60115.199      60115.199      2876.087       2876.087     
      1000  -22748.002     -22748.002     -22919.059     -22919.059      330.92187      330.92187      60739.134      60739.134     -2735.313      -2735.313     
Loop time of 67.5187 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.280 ns/day, 18.755 hours/ns, 14.811 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.351     | 67.351     | 67.351     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030746   | 0.030746   | 0.030746   |   0.0 |  0.05
Output  | 0.00018414 | 0.00018414 | 0.00018414 |   0.0 |  0.00
Modify  | 0.12376    | 0.12376    | 0.12376    |   0.0 |  0.18
Other   |            | 0.01315    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8195 ave        8195 max        8195 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:       560000 ave      560000 max      560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -22748.002     -22748.002     -22919.059     -22919.059      330.92187      330.92187      60739.134      60739.134     -2735.313      -2735.313     
      2000  -22756.51      -22756.51      -22923.269     -22923.269      322.60775      322.60775      60686.67       60686.67      -1067.3121     -1067.3121    
Loop time of 71.8151 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.203 ns/day, 19.949 hours/ns, 13.925 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.654     | 71.654     | 71.654     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029542   | 0.029542   | 0.029542   |   0.0 |  0.04
Output  | 9.014e-05  | 9.014e-05  | 9.014e-05  |   0.0 |  0.00
Modify  | 0.11898    | 0.11898    | 0.11898    |   0.0 |  0.17
Other   |            | 0.01235    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8162 ave        8162 max        8162 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:       558608 ave      558608 max      558608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558608
Ave neighs/atom = 139.652
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -22756.51      -22756.51      -22923.269     -22923.269      322.60775      322.60775      60686.67       60686.67      -1067.3121     -1067.3121    
      3000  -22758.464     -22758.464     -22923.823     -22923.823      319.89695      319.89695      60691.549      60691.549     -1433.6647     -1433.6647    
Loop time of 72.1 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.198 ns/day, 20.028 hours/ns, 13.870 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.938     | 71.938     | 71.938     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029421   | 0.029421   | 0.029421   |   0.0 |  0.04
Output  | 7.949e-05  | 7.949e-05  | 7.949e-05  |   0.0 |  0.00
Modify  | 0.11993    | 0.11993    | 0.11993    |   0.0 |  0.17
Other   |            | 0.01214    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8162 ave        8162 max        8162 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:       558782 ave      558782 max      558782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558782
Ave neighs/atom = 139.6955
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -22758.464     -22758.464     -22923.823     -22923.823      319.89695      319.89695      60691.549      60691.549     -1433.6647     -1433.6647    
      4000  -22753.324     -22753.324     -22920.512     -22920.512      323.43652      323.43652      60628.318      60628.318      2311.018       2311.018     
Loop time of 72.1024 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.198 ns/day, 20.028 hours/ns, 13.869 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.941     | 71.941     | 71.941     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029415   | 0.029415   | 0.029415   |   0.0 |  0.04
Output  | 7.6684e-05 | 7.6684e-05 | 7.6684e-05 |   0.0 |  0.00
Modify  | 0.11966    | 0.11966    | 0.11966    |   0.0 |  0.17
Other   |            | 0.01197    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8157 ave        8157 max        8157 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:       558614 ave      558614 max      558614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558614
Ave neighs/atom = 139.6535
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -22753.324     -22753.324     -22920.512     -22920.512      323.43652      323.43652      60628.318      60628.318      2311.018       2311.018     
      5000  -22758.552     -22758.552     -22917.089     -22917.089      306.70073      306.70073      60714.536      60714.536     -1675.9829     -1675.9829    
Loop time of 72.1833 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.197 ns/day, 20.051 hours/ns, 13.854 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.021     | 72.021     | 72.021     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029541   | 0.029541   | 0.029541   |   0.0 |  0.04
Output  | 5.8269e-05 | 5.8269e-05 | 5.8269e-05 |   0.0 |  0.00
Modify  | 0.1204     | 0.1204     | 0.1204     |   0.0 |  0.17
Other   |            | 0.01221    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8169 ave        8169 max        8169 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:       558858 ave      558858 max      558858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558858
Ave neighs/atom = 139.7145
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 = 316.113308031761, Press = 504.948250019635
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -22758.552     -22758.552     -22917.089     -22917.089      306.70073      306.70073      60714.536      60714.536     -1675.9829     -1675.9829    
      6000  -22757.807     -22757.807     -22921.574     -22921.574      316.81813      316.81813      60618.93       60618.93       2344.188       2344.188     
Loop time of 72.1976 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.197 ns/day, 20.055 hours/ns, 13.851 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.031     | 72.031     | 72.031     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029291   | 0.029291   | 0.029291   |   0.0 |  0.04
Output  | 5.7649e-05 | 5.7649e-05 | 5.7649e-05 |   0.0 |  0.00
Modify  | 0.12477    | 0.12477    | 0.12477    |   0.0 |  0.17
Other   |            | 0.01215    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8142 ave        8142 max        8142 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:       558516 ave      558516 max      558516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558516
Ave neighs/atom = 139.629
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 = 313.585576601489, Press = 42.274074033767
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -22757.807     -22757.807     -22921.574     -22921.574      316.81813      316.81813      60618.93       60618.93       2344.188       2344.188     
      7000  -22754.957     -22754.957     -22917.17      -22917.17       313.8125       313.8125       60693.822      60693.822     -615.57255     -615.57255    
Loop time of 71.9867 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.200 ns/day, 19.996 hours/ns, 13.891 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.82      | 71.82      | 71.82      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02937    | 0.02937    | 0.02937    |   0.0 |  0.04
Output  | 6.3078e-05 | 6.3078e-05 | 6.3078e-05 |   0.0 |  0.00
Modify  | 0.12504    | 0.12504    | 0.12504    |   0.0 |  0.17
Other   |            | 0.0122     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8161 ave        8161 max        8161 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:       558836 ave      558836 max      558836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558836
Ave neighs/atom = 139.709
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 = 312.987105880404, Press = 10.055274068973
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -22754.957     -22754.957     -22917.17      -22917.17       313.8125       313.8125       60693.822      60693.822     -615.57255     -615.57255    
      8000  -22757.677     -22757.677     -22919.102     -22919.102      312.28789      312.28789      60670.182      60670.182      333.63241      333.63241    
Loop time of 72.1217 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.198 ns/day, 20.034 hours/ns, 13.865 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.955     | 71.955     | 71.955     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029529   | 0.029529   | 0.029529   |   0.0 |  0.04
Output  | 5.8591e-05 | 5.8591e-05 | 5.8591e-05 |   0.0 |  0.00
Modify  | 0.12492    | 0.12492    | 0.12492    |   0.0 |  0.17
Other   |            | 0.01217    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8166 ave        8166 max        8166 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:       558578 ave      558578 max      558578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558578
Ave neighs/atom = 139.6445
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 = 313.311443149112, Press = 9.16108308628047
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -22757.677     -22757.677     -22919.102     -22919.102      312.28789      312.28789      60670.182      60670.182      333.63241      333.63241    
      9000  -22757.264     -22757.264     -22920.489     -22920.489      315.76862      315.76862      60654.296      60654.296      802.71215      802.71215    
Loop time of 72.0422 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.199 ns/day, 20.012 hours/ns, 13.881 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.875     | 71.875     | 71.875     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029467   | 0.029467   | 0.029467   |   0.0 |  0.04
Output  | 5.6627e-05 | 5.6627e-05 | 5.6627e-05 |   0.0 |  0.00
Modify  | 0.12517    | 0.12517    | 0.12517    |   0.0 |  0.17
Other   |            | 0.01215    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8168 ave        8168 max        8168 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:       558704 ave      558704 max      558704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558704
Ave neighs/atom = 139.676
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 = 313.150127208305, Press = 13.7274272927706
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -22757.264     -22757.264     -22920.489     -22920.489      315.76862      315.76862      60654.296      60654.296      802.71215      802.71215    
     10000  -22760.123     -22760.123     -22919.311     -22919.311      307.96029      307.96029      60659.84       60659.84       654.19922      654.19922    
Loop time of 72.083 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.199 ns/day, 20.023 hours/ns, 13.873 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.916     | 71.916     | 71.916     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029491   | 0.029491   | 0.029491   |   0.0 |  0.04
Output  | 6.0153e-05 | 6.0153e-05 | 6.0153e-05 |   0.0 |  0.00
Modify  | 0.12493    | 0.12493    | 0.12493    |   0.0 |  0.17
Other   |            | 0.01211    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8167 ave        8167 max        8167 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:       558710 ave      558710 max      558710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558710
Ave neighs/atom = 139.6775
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 = 313.074919304713, Press = 0.317874589231652
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -22760.123     -22760.123     -22919.311     -22919.311      307.96029      307.96029      60659.84       60659.84       654.19922      654.19922    
     11000  -22761.686     -22761.686     -22921.095     -22921.095      308.38739      308.38739      60709.436      60709.436     -1823.4755     -1823.4755    
Loop time of 72.0895 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.199 ns/day, 20.025 hours/ns, 13.872 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.923     | 71.923     | 71.923     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029386   | 0.029386   | 0.029386   |   0.0 |  0.04
Output  | 5.9762e-05 | 5.9762e-05 | 5.9762e-05 |   0.0 |  0.00
Modify  | 0.12485    | 0.12485    | 0.12485    |   0.0 |  0.17
Other   |            | 0.01213    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8150 ave        8150 max        8150 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:       558670 ave      558670 max      558670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558670
Ave neighs/atom = 139.6675
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 = 312.730081331664, Press = 2.33228450838255
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -22761.686     -22761.686     -22921.095     -22921.095      308.38739      308.38739      60709.436      60709.436     -1823.4755     -1823.4755    
     12000  -22756.204     -22756.204     -22918.315     -22918.315      313.614        313.614        60680.398      60680.398     -42.114284     -42.114284    
Loop time of 72.0375 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.199 ns/day, 20.010 hours/ns, 13.882 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.871     | 71.871     | 71.871     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029412   | 0.029412   | 0.029412   |   0.0 |  0.04
Output  | 6.1846e-05 | 6.1846e-05 | 6.1846e-05 |   0.0 |  0.00
Modify  | 0.12473    | 0.12473    | 0.12473    |   0.0 |  0.17
Other   |            | 0.01216    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8142 ave        8142 max        8142 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:       558600 ave      558600 max      558600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558600
Ave neighs/atom = 139.65
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 = 312.68635631026, Press = 5.81904732791765
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -22756.204     -22756.204     -22918.315     -22918.315      313.614        313.614        60680.398      60680.398     -42.114284     -42.114284    
     13000  -22755.56      -22755.56      -22920.526     -22920.526      319.1382       319.1382       60682.727      60682.727     -423.81398     -423.81398    
Loop time of 72.0582 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.199 ns/day, 20.016 hours/ns, 13.878 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.892     | 71.892     | 71.892     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029431   | 0.029431   | 0.029431   |   0.0 |  0.04
Output  | 5.7678e-05 | 5.7678e-05 | 5.7678e-05 |   0.0 |  0.00
Modify  | 0.12475    | 0.12475    | 0.12475    |   0.0 |  0.17
Other   |            | 0.01213    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8164 ave        8164 max        8164 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:       558668 ave      558668 max      558668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558668
Ave neighs/atom = 139.667
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 = 312.543780254189, Press = 7.32180836277057
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -22755.56      -22755.56      -22920.526     -22920.526      319.1382       319.1382       60682.727      60682.727     -423.81398     -423.81398    
     14000  -22758.128     -22758.128     -22922.435     -22922.435      317.86305      317.86305      60657.069      60657.069      429.80325      429.80325    
Loop time of 72.1696 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.197 ns/day, 20.047 hours/ns, 13.856 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.003     | 72.003     | 72.003     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029416   | 0.029416   | 0.029416   |   0.0 |  0.04
Output  | 0.0001377  | 0.0001377  | 0.0001377  |   0.0 |  0.00
Modify  | 0.12512    | 0.12512    | 0.12512    |   0.0 |  0.17
Other   |            | 0.01211    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8155 ave        8155 max        8155 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:       558656 ave      558656 max      558656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558656
Ave neighs/atom = 139.664
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 = 312.817938346544, Press = 3.15422335608937
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -22758.128     -22758.128     -22922.435     -22922.435      317.86305      317.86305      60657.069      60657.069      429.80325      429.80325    
     15000  -22753.453     -22753.453     -22914.997     -22914.997      312.51708      312.51708      60685.745      60685.745      151.81554      151.81554    
Loop time of 72.3273 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.195 ns/day, 20.091 hours/ns, 13.826 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.16      | 72.16      | 72.16      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029675   | 0.029675   | 0.029675   |   0.0 |  0.04
Output  | 7.8759e-05 | 7.8759e-05 | 7.8759e-05 |   0.0 |  0.00
Modify  | 0.12559    | 0.12559    | 0.12559    |   0.0 |  0.17
Other   |            | 0.01233    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8157 ave        8157 max        8157 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:       558774 ave      558774 max      558774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558774
Ave neighs/atom = 139.6935
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 = 312.886988420743, Press = 2.49680445200549
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -22753.453     -22753.453     -22914.997     -22914.997      312.51708      312.51708      60685.745      60685.745      151.81554      151.81554    
     16000  -22756.896     -22756.896     -22916.844     -22916.844      309.42858      309.42858      60665.679      60665.679      750.58518      750.58518    
Loop time of 72.0775 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.199 ns/day, 20.022 hours/ns, 13.874 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.91      | 71.91      | 71.91      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02954    | 0.02954    | 0.02954    |   0.0 |  0.04
Output  | 7.3248e-05 | 7.3248e-05 | 7.3248e-05 |   0.0 |  0.00
Modify  | 0.12532    | 0.12532    | 0.12532    |   0.0 |  0.17
Other   |            | 0.01206    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8152 ave        8152 max        8152 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:       558622 ave      558622 max      558622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558622
Ave neighs/atom = 139.6555
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 = 313.046224445917, Press = 2.67869406002965
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -22756.896     -22756.896     -22916.844     -22916.844      309.42858      309.42858      60665.679      60665.679      750.58518      750.58518    
     17000  -22760.324     -22760.324     -22919.635     -22919.635      308.19713      308.19713      60647.89       60647.89       1154.15        1154.15      
Loop time of 72.2405 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.196 ns/day, 20.067 hours/ns, 13.843 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.073     | 72.073     | 72.073     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029583   | 0.029583   | 0.029583   |   0.0 |  0.04
Output  | 7.7946e-05 | 7.7946e-05 | 7.7946e-05 |   0.0 |  0.00
Modify  | 0.12559    | 0.12559    | 0.12559    |   0.0 |  0.17
Other   |            | 0.01206    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8158 ave        8158 max        8158 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:       558674 ave      558674 max      558674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558674
Ave neighs/atom = 139.6685
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 = 312.929043503836, Press = 4.3343445177845
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -22760.324     -22760.324     -22919.635     -22919.635      308.19713      308.19713      60647.89       60647.89       1154.15        1154.15      
     18000  -22755.565     -22755.565     -22916.659     -22916.659      311.64856      311.64856      60651.812      60651.812      1440.2507      1440.2507    
Loop time of 72.2327 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.196 ns/day, 20.065 hours/ns, 13.844 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.065     | 72.065     | 72.065     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029601   | 0.029601   | 0.029601   |   0.0 |  0.04
Output  | 7.0112e-05 | 7.0112e-05 | 7.0112e-05 |   0.0 |  0.00
Modify  | 0.12587    | 0.12587    | 0.12587    |   0.0 |  0.17
Other   |            | 0.01231    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8158 ave        8158 max        8158 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:       558632 ave      558632 max      558632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558632
Ave neighs/atom = 139.658
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 = 312.923772503464, Press = 0.994609998029502
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -22755.565     -22755.565     -22916.659     -22916.659      311.64856      311.64856      60651.812      60651.812      1440.2507      1440.2507    
     19000  -22759.08      -22759.08      -22920.457     -22920.457      312.19421      312.19421      60746.164      60746.164     -3416.9847     -3416.9847    
Loop time of 72.1611 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.197 ns/day, 20.045 hours/ns, 13.858 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.994     | 71.994     | 71.994     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029498   | 0.029498   | 0.029498   |   0.0 |  0.04
Output  | 7.3899e-05 | 7.3899e-05 | 7.3899e-05 |   0.0 |  0.00
Modify  | 0.12574    | 0.12574    | 0.12574    |   0.0 |  0.17
Other   |            | 0.01222    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8155 ave        8155 max        8155 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:       558640 ave      558640 max      558640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558640
Ave neighs/atom = 139.66
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 = 312.934872408304, Press = 2.74964253567842
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -22759.08      -22759.08      -22920.457     -22920.457      312.19421      312.19421      60746.164      60746.164     -3416.9847     -3416.9847    
     20000  -22756.058     -22756.058     -22918.616     -22918.616      314.47861      314.47861      60642.738      60642.738      1736.3116      1736.3116    
Loop time of 72.1829 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.197 ns/day, 20.051 hours/ns, 13.854 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.015     | 72.015     | 72.015     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029606   | 0.029606   | 0.029606   |   0.0 |  0.04
Output  | 6.7427e-05 | 6.7427e-05 | 6.7427e-05 |   0.0 |  0.00
Modify  | 0.1257     | 0.1257     | 0.1257     |   0.0 |  0.17
Other   |            | 0.01229    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8153 ave        8153 max        8153 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:       558572 ave      558572 max      558572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558572
Ave neighs/atom = 139.643
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 = 312.885753002014, Press = 1.65756026123248
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -22756.058     -22756.058     -22918.616     -22918.616      314.47861      314.47861      60642.738      60642.738      1736.3116      1736.3116    
     21000  -22756.699     -22756.699     -22919.646     -22919.646      315.23327      315.23327      60638.651      60638.651      1686.7106      1686.7106    
Loop time of 72.1914 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.197 ns/day, 20.053 hours/ns, 13.852 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.024     | 72.024     | 72.024     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029636   | 0.029636   | 0.029636   |   0.0 |  0.04
Output  | 7.3077e-05 | 7.3077e-05 | 7.3077e-05 |   0.0 |  0.00
Modify  | 0.12583    | 0.12583    | 0.12583    |   0.0 |  0.17
Other   |            | 0.01208    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8162 ave        8162 max        8162 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:       558658 ave      558658 max      558658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558658
Ave neighs/atom = 139.6645
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 = 312.901530743662, Press = 3.07527680214077
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -22756.699     -22756.699     -22919.646     -22919.646      315.23327      315.23327      60638.651      60638.651      1686.7106      1686.7106    
     22000  -22758.296     -22758.296     -22919.087     -22919.087      311.06154      311.06154      60625.295      60625.295      2415.1295      2415.1295    
Loop time of 72.2173 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.196 ns/day, 20.060 hours/ns, 13.847 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.05      | 72.05      | 72.05      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029454   | 0.029454   | 0.029454   |   0.0 |  0.04
Output  | 8.4749e-05 | 8.4749e-05 | 8.4749e-05 |   0.0 |  0.00
Modify  | 0.12525    | 0.12525    | 0.12525    |   0.0 |  0.17
Other   |            | 0.01204    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8155 ave        8155 max        8155 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:       558668 ave      558668 max      558668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558668
Ave neighs/atom = 139.667
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 = 312.876493629914, Press = 2.64667922071464
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -22758.296     -22758.296     -22919.087     -22919.087      311.06154      311.06154      60625.295      60625.295      2415.1295      2415.1295    
     23000  -22756.683     -22756.683     -22918.129     -22918.129      312.32875      312.32875      60695.134      60695.134     -715.64071     -715.64071    
Loop time of 72.1246 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.198 ns/day, 20.035 hours/ns, 13.865 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.958     | 71.958     | 71.958     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029482   | 0.029482   | 0.029482   |   0.0 |  0.04
Output  | 6.4512e-05 | 6.4512e-05 | 6.4512e-05 |   0.0 |  0.00
Modify  | 0.12535    | 0.12535    | 0.12535    |   0.0 |  0.17
Other   |            | 0.01214    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8165 ave        8165 max        8165 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:       558654 ave      558654 max      558654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558654
Ave neighs/atom = 139.6635
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 = 312.768534172427, Press = 1.10918818684482
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -22756.683     -22756.683     -22918.129     -22918.129      312.32875      312.32875      60695.134      60695.134     -715.64071     -715.64071    
     24000  -22760.641     -22760.641     -22920.874     -22920.874      309.98036      309.98036      60708.105      60708.105     -1815.1458     -1815.1458    
Loop time of 72.2652 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.196 ns/day, 20.074 hours/ns, 13.838 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.098     | 72.098     | 72.098     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029452   | 0.029452   | 0.029452   |   0.0 |  0.04
Output  | 7.2146e-05 | 7.2146e-05 | 7.2146e-05 |   0.0 |  0.00
Modify  | 0.12516    | 0.12516    | 0.12516    |   0.0 |  0.17
Other   |            | 0.0121     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8151 ave        8151 max        8151 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:       558558 ave      558558 max      558558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558558
Ave neighs/atom = 139.6395
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 = 312.744582655409, Press = 0.682843491923156
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -22760.641     -22760.641     -22920.874     -22920.874      309.98036      309.98036      60708.105      60708.105     -1815.1458     -1815.1458    
     25000  -22756.943     -22756.943     -22917.246     -22917.246      310.11561      310.11561      60630.603      60630.603      2369.0854      2369.0854    
Loop time of 72.2491 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.196 ns/day, 20.069 hours/ns, 13.841 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.082     | 72.082     | 72.082     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029467   | 0.029467   | 0.029467   |   0.0 |  0.04
Output  | 7.3128e-05 | 7.3128e-05 | 7.3128e-05 |   0.0 |  0.00
Modify  | 0.12537    | 0.12537    | 0.12537    |   0.0 |  0.17
Other   |            | 0.01202    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8139 ave        8139 max        8139 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:       558612 ave      558612 max      558612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558612
Ave neighs/atom = 139.653
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 = 312.789988968635, Press = 2.17636996832734
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -22756.943     -22756.943     -22917.246     -22917.246      310.11561      310.11561      60630.603      60630.603      2369.0854      2369.0854    
     26000  -22759.191     -22759.191     -22920.737     -22920.737      312.52201      312.52201      60689.481      60689.481     -754.34062     -754.34062    
Loop time of 72.1947 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.197 ns/day, 20.054 hours/ns, 13.851 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.028     | 72.028     | 72.028     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029403   | 0.029403   | 0.029403   |   0.0 |  0.04
Output  | 7.428e-05  | 7.428e-05  | 7.428e-05  |   0.0 |  0.00
Modify  | 0.1254     | 0.1254     | 0.1254     |   0.0 |  0.17
Other   |            | 0.01209    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8148 ave        8148 max        8148 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:       558608 ave      558608 max      558608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558608
Ave neighs/atom = 139.652
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 = 312.762501753186, Press = -0.668207021843145
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -22759.191     -22759.191     -22920.737     -22920.737      312.52201      312.52201      60689.481      60689.481     -754.34062     -754.34062    
     27000  -22751.678     -22751.678     -22918.429     -22918.429      322.59068      322.59068      60682.422      60682.422     -111.30119     -111.30119    
Loop time of 72.3258 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.195 ns/day, 20.091 hours/ns, 13.826 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.159     | 72.159     | 72.159     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029537   | 0.029537   | 0.029537   |   0.0 |  0.04
Output  | 6.5413e-05 | 6.5413e-05 | 6.5413e-05 |   0.0 |  0.00
Modify  | 0.12533    | 0.12533    | 0.12533    |   0.0 |  0.17
Other   |            | 0.01211    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8155 ave        8155 max        8155 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:       558642 ave      558642 max      558642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558642
Ave neighs/atom = 139.6605
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 = 312.849240643671, Press = 2.85885659593106
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -22751.678     -22751.678     -22918.429     -22918.429      322.59068      322.59068      60682.422      60682.422     -111.30119     -111.30119    
     28000  -22761.299     -22761.299     -22920.728     -22920.728      308.42635      308.42635      60671.248      60671.248     -138.81272     -138.81272    
Loop time of 72.1272 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.198 ns/day, 20.035 hours/ns, 13.864 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.961     | 71.961     | 71.961     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029303   | 0.029303   | 0.029303   |   0.0 |  0.04
Output  | 6.4382e-05 | 6.4382e-05 | 6.4382e-05 |   0.0 |  0.00
Modify  | 0.12499    | 0.12499    | 0.12499    |   0.0 |  0.17
Other   |            | 0.01208    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8147 ave        8147 max        8147 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:       558656 ave      558656 max      558656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558656
Ave neighs/atom = 139.664
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 = 312.891600513553, Press = 1.36864898686588
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -22761.299     -22761.299     -22920.728     -22920.728      308.42635      308.42635      60671.248      60671.248     -138.81272     -138.81272    
     29000  -22756.24      -22756.24      -22916.531     -22916.531      310.09265      310.09265      60669.202      60669.202      573.40795      573.40795    
Loop time of 72.2576 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.196 ns/day, 20.072 hours/ns, 13.839 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.091     | 72.091     | 72.091     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029501   | 0.029501   | 0.029501   |   0.0 |  0.04
Output  | 6.9401e-05 | 6.9401e-05 | 6.9401e-05 |   0.0 |  0.00
Modify  | 0.12534    | 0.12534    | 0.12534    |   0.0 |  0.17
Other   |            | 0.012      |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8146 ave        8146 max        8146 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:       558690 ave      558690 max      558690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558690
Ave neighs/atom = 139.6725
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 = 312.828467678404, Press = 0.0904726934945193
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -22756.24      -22756.24      -22916.531     -22916.531      310.09265      310.09265      60669.202      60669.202      573.40795      573.40795    
     30000  -22758.156     -22758.156     -22918.111     -22918.111      309.44433      309.44433      60627.939      60627.939      2271.6195      2271.6195    
Loop time of 72.2095 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.197 ns/day, 20.058 hours/ns, 13.849 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.043     | 72.043     | 72.043     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029487   | 0.029487   | 0.029487   |   0.0 |  0.04
Output  | 7.1464e-05 | 7.1464e-05 | 7.1464e-05 |   0.0 |  0.00
Modify  | 0.12531    | 0.12531    | 0.12531    |   0.0 |  0.17
Other   |            | 0.01204    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8160 ave        8160 max        8160 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:       558510 ave      558510 max      558510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558510
Ave neighs/atom = 139.6275
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 = 312.851554320262, Press = 2.74269632848278
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -22758.156     -22758.156     -22918.111     -22918.111      309.44433      309.44433      60627.939      60627.939      2271.6195      2271.6195    
     31000  -22749.482     -22749.482     -22915.782     -22915.782      321.7187       321.7187       60694.161      60694.161     -341.04675     -341.04675    
Loop time of 72.2772 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.195 ns/day, 20.077 hours/ns, 13.836 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.11      | 72.11      | 72.11      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029347   | 0.029347   | 0.029347   |   0.0 |  0.04
Output  | 6.924e-05  | 6.924e-05  | 6.924e-05  |   0.0 |  0.00
Modify  | 0.12526    | 0.12526    | 0.12526    |   0.0 |  0.17
Other   |            | 0.01215    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8161 ave        8161 max        8161 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:       558704 ave      558704 max      558704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558704
Ave neighs/atom = 139.676
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 = 312.93207014719, Press = 0.373792674358122
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -22749.482     -22749.482     -22915.782     -22915.782      321.7187       321.7187       60694.161      60694.161     -341.04675     -341.04675    
     32000  -22760.232     -22760.232     -22923.59      -22923.59       316.02796      316.02796      60690.92       60690.92      -1263.7084     -1263.7084    
Loop time of 72.2763 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.195 ns/day, 20.077 hours/ns, 13.836 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.109     | 72.109     | 72.109     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029485   | 0.029485   | 0.029485   |   0.0 |  0.04
Output  | 7.1224e-05 | 7.1224e-05 | 7.1224e-05 |   0.0 |  0.00
Modify  | 0.1254     | 0.1254     | 0.1254     |   0.0 |  0.17
Other   |            | 0.01209    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8155 ave        8155 max        8155 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:       558518 ave      558518 max      558518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558518
Ave neighs/atom = 139.6295
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 = 312.98623131506, Press = 2.30268589810937
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -22760.232     -22760.232     -22923.59      -22923.59       316.02796      316.02796      60690.92       60690.92      -1263.7084     -1263.7084    
     33000  -22754.167     -22754.167     -22919.184     -22919.184      319.2358       319.2358       60649.416      60649.416      1314.9745      1314.9745    
Loop time of 72.2769 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.195 ns/day, 20.077 hours/ns, 13.836 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.11      | 72.11      | 72.11      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029777   | 0.029777   | 0.029777   |   0.0 |  0.04
Output  | 6.5113e-05 | 6.5113e-05 | 6.5113e-05 |   0.0 |  0.00
Modify  | 0.1252     | 0.1252     | 0.1252     |   0.0 |  0.17
Other   |            | 0.01208    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8165 ave        8165 max        8165 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:       558686 ave      558686 max      558686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 558686
Ave neighs/atom = 139.6715
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
60675.6523885979

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0