# 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 3.613315634429455*${_u_distance}
variable latticeconst_converted equal 3.613315634429455*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61331563442945
Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.133156 36.133156 36.133156)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (36.133156 36.133156 36.133156)
  create_atoms CPU = 0.003 seconds

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

kim_interactions Cu

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

kim interactions Cu
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_002
pair_coeff * * Cu
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47175.6291336593    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6291336593/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6291336593/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6291336593/(1*1*${_u_distance})
variable      V0_metal equal 47175.6291336593/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47175.6291336593*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47175.6291336593 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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_122936827583_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -14008.467     -14008.467     -14160         -14160          293.15         293.15         47175.629      47175.629      3430.91        3430.91      
      1000  -13842.663     -13842.663     -13998.845     -13998.845      302.14424      302.14424      47852.578      47852.578      1102.3145      1102.3145    
Loop time of 483.008 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.179 ns/day, 134.169 hours/ns, 2.070 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    | 482.06     | 482.06     | 482.06     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15094    | 0.15094    | 0.15094    |   0.0 |  0.03
Output  | 0.00023831 | 0.00023831 | 0.00023831 |   0.0 |  0.00
Modify  | 0.70131    | 0.70131    | 0.70131    |   0.0 |  0.15
Other   |            | 0.09905    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       536000 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -13842.663     -13842.663     -13998.845     -13998.845      302.14424      302.14424      47852.578      47852.578      1102.3145      1102.3145    
      2000  -13856.304     -13856.304     -14008.086     -14008.086      293.63285      293.63285      47861.665      47861.665     -130.55714     -130.55714    
Loop time of 510.188 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.169 ns/day, 141.719 hours/ns, 1.960 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    | 509.21     | 509.21     | 509.21     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15276    | 0.15276    | 0.15276    |   0.0 |  0.03
Output  | 0.00022604 | 0.00022604 | 0.00022604 |   0.0 |  0.00
Modify  | 0.72113    | 0.72113    | 0.72113    |   0.0 |  0.14
Other   |            | 0.1001     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531060 ave      531060 max      531060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531060
Ave neighs/atom = 132.765
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -13856.304     -13856.304     -14008.086     -14008.086      293.63285      293.63285      47861.665      47861.665     -130.55714     -130.55714    
      3000  -13851.109     -13851.109     -14004.234     -14004.234      296.23021      296.23021      47908.905      47908.905     -896.9214      -896.9214     
Loop time of 512.2 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.169 ns/day, 142.278 hours/ns, 1.952 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 511.22     | 511.22     | 511.22     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15333    | 0.15333    | 0.15333    |   0.0 |  0.03
Output  | 0.00023042 | 0.00023042 | 0.00023042 |   0.0 |  0.00
Modify  | 0.7276     | 0.7276     | 0.7276     |   0.0 |  0.14
Other   |            | 0.1011     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531672 ave      531672 max      531672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531672
Ave neighs/atom = 132.918
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -13851.109     -13851.109     -14004.234     -14004.234      296.23021      296.23021      47908.905      47908.905     -896.9214      -896.9214     
      4000  -13854.98      -13854.98      -14004.738     -14004.738      289.71779      289.71779      47866.924      47866.924     -41.594512     -41.594512    
Loop time of 518.224 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.167 ns/day, 143.951 hours/ns, 1.930 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 517.22     | 517.22     | 517.22     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1547     | 0.1547     | 0.1547     |   0.0 |  0.03
Output  | 0.00022721 | 0.00022721 | 0.00022721 |   0.0 |  0.00
Modify  | 0.74384    | 0.74384    | 0.74384    |   0.0 |  0.14
Other   |            | 0.1021     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       530940 ave      530940 max      530940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530940
Ave neighs/atom = 132.735
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -13854.98      -13854.98      -14004.738     -14004.738      289.71779      289.71779      47866.924      47866.924     -41.594512     -41.594512    
      5000  -13853.904     -13853.904     -14004.894     -14004.894      292.09996      292.09996      47862.192      47862.192      115.64156      115.64156    
Loop time of 517.338 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.167 ns/day, 143.705 hours/ns, 1.933 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 516.33     | 516.33     | 516.33     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15534    | 0.15534    | 0.15534    |   0.0 |  0.03
Output  | 0.00018808 | 0.00018808 | 0.00018808 |   0.0 |  0.00
Modify  | 0.74642    | 0.74642    | 0.74642    |   0.0 |  0.14
Other   |            | 0.102      |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5842 ave        5842 max        5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531108 ave      531108 max      531108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531108
Ave neighs/atom = 132.777
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 = 294.831252034859, Press = 20.977579153183
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -13853.904     -13853.904     -14004.894     -14004.894      292.09996      292.09996      47862.192      47862.192      115.64156      115.64156    
      6000  -13852.374     -13852.374     -14004.392     -14004.392      294.08943      294.08943      47885.843      47885.843     -458.37812     -458.37812    
Loop time of 517.582 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.167 ns/day, 143.773 hours/ns, 1.932 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    | 516.55     | 516.55     | 516.55     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15465    | 0.15465    | 0.15465    |   0.0 |  0.03
Output  | 0.00018737 | 0.00018737 | 0.00018737 |   0.0 |  0.00
Modify  | 0.77175    | 0.77175    | 0.77175    |   0.0 |  0.15
Other   |            | 0.1015     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531100 ave      531100 max      531100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531100
Ave neighs/atom = 132.775
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 = 292.554825312073, Press = 11.2552932522516
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -13852.374     -13852.374     -14004.392     -14004.392      294.08943      294.08943      47885.843      47885.843     -458.37812     -458.37812    
      7000  -13854.392     -13854.392     -14005.327     -14005.327      291.99301      291.99301      47927.1        47927.1       -1602.6337     -1602.6337    
Loop time of 514.934 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.168 ns/day, 143.037 hours/ns, 1.942 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    | 513.9      | 513.9      | 513.9      |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15511    | 0.15511    | 0.15511    |   0.0 |  0.03
Output  | 0.00023963 | 0.00023963 | 0.00023963 |   0.0 |  0.00
Modify  | 0.77087    | 0.77087    | 0.77087    |   0.0 |  0.15
Other   |            | 0.1029     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       530640 ave      530640 max      530640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530640
Ave neighs/atom = 132.66
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 = 293.17168920981, Press = -17.1165568864457
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -13854.392     -13854.392     -14005.327     -14005.327      291.99301      291.99301      47927.1        47927.1       -1602.6337     -1602.6337    
      8000  -13852.351     -13852.351     -14004.337     -14004.337      294.02818      294.02818      47867.258      47867.258      67.478519      67.478519    
Loop time of 512.889 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.168 ns/day, 142.469 hours/ns, 1.950 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 511.87     | 511.87     | 511.87     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1563     | 0.1563     | 0.1563     |   0.0 |  0.03
Output  | 0.00018773 | 0.00018773 | 0.00018773 |   0.0 |  0.00
Modify  | 0.76179    | 0.76179    | 0.76179    |   0.0 |  0.15
Other   |            | 0.1015     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5842 ave        5842 max        5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       530708 ave      530708 max      530708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530708
Ave neighs/atom = 132.677
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 = 292.974311451748, Press = -20.4748831110814
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -13852.351     -13852.351     -14004.337     -14004.337      294.02818      294.02818      47867.258      47867.258      67.478519      67.478519    
      9000  -13859.268     -13859.268     -14009.334     -14009.334      290.31243      290.31243      47797.359      47797.359      1347.2331      1347.2331    
Loop time of 508.12 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.170 ns/day, 141.145 hours/ns, 1.968 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    | 507.11     | 507.11     | 507.11     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15466    | 0.15466    | 0.15466    |   0.0 |  0.03
Output  | 0.00025859 | 0.00025859 | 0.00025859 |   0.0 |  0.00
Modify  | 0.75866    | 0.75866    | 0.75866    |   0.0 |  0.15
Other   |            | 0.1015     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5842 ave        5842 max        5842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531172 ave      531172 max      531172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531172
Ave neighs/atom = 132.793
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 = 292.58919424416, Press = -3.87031125275068
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -13859.268     -13859.268     -14009.334     -14009.334      290.31243      290.31243      47797.359      47797.359      1347.2331      1347.2331    
     10000  -13852.774     -13852.774     -14003.367     -14003.367      291.3324       291.3324       47839.718      47839.718      819.04944      819.04944    
Loop time of 506.295 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.171 ns/day, 140.637 hours/ns, 1.975 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    | 505.28     | 505.28     | 505.28     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15394    | 0.15394    | 0.15394    |   0.0 |  0.03
Output  | 0.00024021 | 0.00024021 | 0.00024021 |   0.0 |  0.00
Modify  | 0.75572    | 0.75572    | 0.75572    |   0.0 |  0.15
Other   |            | 0.1016     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531944 ave      531944 max      531944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531944
Ave neighs/atom = 132.986
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 = 292.475353397979, Press = 6.05629754061337
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -13852.774     -13852.774     -14003.367     -14003.367      291.3324       291.3324       47839.718      47839.718      819.04944      819.04944    
     11000  -13856.211     -13856.211     -14007.664     -14007.664      292.99663      292.99663      47866.333      47866.333     -265.58592     -265.58592    
Loop time of 511.183 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.169 ns/day, 141.995 hours/ns, 1.956 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    | 510.16     | 510.16     | 510.16     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15497    | 0.15497    | 0.15497    |   0.0 |  0.03
Output  | 0.00019575 | 0.00019575 | 0.00019575 |   0.0 |  0.00
Modify  | 0.76511    | 0.76511    | 0.76511    |   0.0 |  0.15
Other   |            | 0.1021     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5843 ave        5843 max        5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531192 ave      531192 max      531192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531192
Ave neighs/atom = 132.798
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 = 292.619534388456, Press = 2.56356988140007
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -13856.211     -13856.211     -14007.664     -14007.664      292.99663      292.99663      47866.333      47866.333     -265.58592     -265.58592    
     12000  -13853.216     -13853.216     -14004.33      -14004.33       292.34119      292.34119      47884.369      47884.369     -414.63664     -414.63664    
Loop time of 508.129 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.170 ns/day, 141.147 hours/ns, 1.968 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    | 507.13     | 507.13     | 507.13     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15277    | 0.15277    | 0.15277    |   0.0 |  0.03
Output  | 0.00018986 | 0.00018986 | 0.00018986 |   0.0 |  0.00
Modify  | 0.74691    | 0.74691    | 0.74691    |   0.0 |  0.15
Other   |            | 0.1005     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531376 ave      531376 max      531376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531376
Ave neighs/atom = 132.844
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 = 292.764284756163, Press = 1.05345396722405
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -13853.216     -13853.216     -14004.33      -14004.33       292.34119      292.34119      47884.369      47884.369     -414.63664     -414.63664    
     13000  -13852.901     -13852.901     -14003.481     -14003.481      291.30611      291.30611      47910.155      47910.155     -1000.6506     -1000.6506    
Loop time of 513.895 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.168 ns/day, 142.749 hours/ns, 1.946 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 512.88     | 512.88     | 512.88     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1559     | 0.1559     | 0.1559     |   0.0 |  0.03
Output  | 0.00018748 | 0.00018748 | 0.00018748 |   0.0 |  0.00
Modify  | 0.75914    | 0.75914    | 0.75914    |   0.0 |  0.15
Other   |            | 0.1013     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       530896 ave      530896 max      530896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530896
Ave neighs/atom = 132.724
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 = 292.658180806687, Press = -0.060758909636744
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -13852.901     -13852.901     -14003.481     -14003.481      291.30611      291.30611      47910.155      47910.155     -1000.6506     -1000.6506    
     14000  -13859.005     -13859.005     -14006.953     -14006.953      286.21553      286.21553      47886.718      47886.718     -811.03973     -811.03973    
Loop time of 514.1 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.168 ns/day, 142.805 hours/ns, 1.945 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    | 513.09     | 513.09     | 513.09     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15464    | 0.15464    | 0.15464    |   0.0 |  0.03
Output  | 0.00041234 | 0.00041234 | 0.00041234 |   0.0 |  0.00
Modify  | 0.75581    | 0.75581    | 0.75581    |   0.0 |  0.15
Other   |            | 0.1025     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5843 ave        5843 max        5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       530668 ave      530668 max      530668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530668
Ave neighs/atom = 132.667
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 = 292.556187371312, Press = -4.40487801274999
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -13859.005     -13859.005     -14006.953     -14006.953      286.21553      286.21553      47886.718      47886.718     -811.03973     -811.03973    
     15000  -13853.497     -13853.497     -14003.53      -14003.53       290.24968      290.24968      47838.567      47838.567      795.87468      795.87468    
Loop time of 518.363 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.167 ns/day, 143.990 hours/ns, 1.929 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    | 517.33     | 517.33     | 517.33     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1565     | 0.1565     | 0.1565     |   0.0 |  0.03
Output  | 0.00023546 | 0.00023546 | 0.00023546 |   0.0 |  0.00
Modify  | 0.77332    | 0.77332    | 0.77332    |   0.0 |  0.15
Other   |            | 0.1032     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5844 ave        5844 max        5844 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531078 ave      531078 max      531078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531078
Ave neighs/atom = 132.7695
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 = 292.49125860819, Press = -3.81163381666621
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -13853.497     -13853.497     -14003.53      -14003.53       290.24968      290.24968      47838.567      47838.567      795.87468      795.87468    
     16000  -13850.344     -13850.344     -14006.052     -14006.052      301.22619      301.22619      47819.245      47819.245      1188.9645      1188.9645    
Loop time of 516.6 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.167 ns/day, 143.500 hours/ns, 1.936 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 515.58     | 515.58     | 515.58     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15408    | 0.15408    | 0.15408    |   0.0 |  0.03
Output  | 0.00029763 | 0.00029763 | 0.00029763 |   0.0 |  0.00
Modify  | 0.76737    | 0.76737    | 0.76737    |   0.0 |  0.15
Other   |            | 0.1021     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531058 ave      531058 max      531058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531058
Ave neighs/atom = 132.7645
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 = 292.575375008377, Press = 0.274248683836855
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -13850.344     -13850.344     -14006.052     -14006.052      301.22619      301.22619      47819.245      47819.245      1188.9645      1188.9645    
     17000  -13855.44      -13855.44      -14005.022     -14005.022      289.37736      289.37736      47852.149      47852.149      356.59659      356.59659    
Loop time of 520.298 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.166 ns/day, 144.527 hours/ns, 1.922 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    | 519.27     | 519.27     | 519.27     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15557    | 0.15557    | 0.15557    |   0.0 |  0.03
Output  | 0.00018857 | 0.00018857 | 0.00018857 |   0.0 |  0.00
Modify  | 0.7699     | 0.7699     | 0.7699     |   0.0 |  0.15
Other   |            | 0.102      |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531248 ave      531248 max      531248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531248
Ave neighs/atom = 132.812
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 = 292.536861573161, Press = 1.94259391867664
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -13855.44      -13855.44      -14005.022     -14005.022      289.37736      289.37736      47852.149      47852.149      356.59659      356.59659    
     18000  -13856.68      -13856.68      -14007.25      -14007.25       291.28877      291.28877      47872.257      47872.257     -415.62846     -415.62846    
Loop time of 519.881 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.166 ns/day, 144.411 hours/ns, 1.924 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    | 518.84     | 518.84     | 518.84     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15706    | 0.15706    | 0.15706    |   0.0 |  0.03
Output  | 0.00019074 | 0.00019074 | 0.00019074 |   0.0 |  0.00
Modify  | 0.7774     | 0.7774     | 0.7774     |   0.0 |  0.15
Other   |            | 0.1027     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5844 ave        5844 max        5844 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531318 ave      531318 max      531318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531318
Ave neighs/atom = 132.8295
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 = 292.611253157207, Press = 1.2843564467451
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -13856.68      -13856.68      -14007.25      -14007.25       291.28877      291.28877      47872.257      47872.257     -415.62846     -415.62846    
     19000  -13851.247     -13851.247     -14005.358     -14005.358      298.1382       298.1382       47908.669      47908.669     -1008.8637     -1008.8637    
Loop time of 511.093 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.169 ns/day, 141.970 hours/ns, 1.957 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    | 510.07     | 510.07     | 510.07     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1549     | 0.1549     | 0.1549     |   0.0 |  0.03
Output  | 0.0002383  | 0.0002383  | 0.0002383  |   0.0 |  0.00
Modify  | 0.76425    | 0.76425    | 0.76425    |   0.0 |  0.15
Other   |            | 0.1018     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531362 ave      531362 max      531362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531362
Ave neighs/atom = 132.8405
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 = 292.63273112071, Press = 0.209601106177061
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -13851.247     -13851.247     -14005.358     -14005.358      298.1382       298.1382       47908.669      47908.669     -1008.8637     -1008.8637    
     20000  -13852.005     -13852.005     -14002.718     -14002.718      291.56473      291.56473      47885.796      47885.796     -287.11154     -287.11154    
Loop time of 513.99 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.168 ns/day, 142.775 hours/ns, 1.946 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 512.98     | 512.98     | 512.98     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15469    | 0.15469    | 0.15469    |   0.0 |  0.03
Output  | 0.00019183 | 0.00019183 | 0.00019183 |   0.0 |  0.00
Modify  | 0.75597    | 0.75597    | 0.75597    |   0.0 |  0.15
Other   |            | 0.101      |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       530988 ave      530988 max      530988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530988
Ave neighs/atom = 132.747
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 = 292.604770791, Press = -1.80950533240615
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -13852.005     -13852.005     -14002.718     -14002.718      291.56473      291.56473      47885.796      47885.796     -287.11154     -287.11154    
     21000  -13860.563     -13860.563     -14008.914     -14008.914      286.99538      286.99538      47791.171      47791.171      1528.5853      1528.5853    
Loop time of 513.362 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.168 ns/day, 142.600 hours/ns, 1.948 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    | 512.34     | 512.34     | 512.34     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15455    | 0.15455    | 0.15455    |   0.0 |  0.03
Output  | 0.00023155 | 0.00023155 | 0.00023155 |   0.0 |  0.00
Modify  | 0.76031    | 0.76031    | 0.76031    |   0.0 |  0.15
Other   |            | 0.1018     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531028 ave      531028 max      531028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531028
Ave neighs/atom = 132.757
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 = 292.558743507087, Press = -3.31411401763681
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -13860.563     -13860.563     -14008.914     -14008.914      286.99538      286.99538      47791.171      47791.171      1528.5853      1528.5853    
     22000  -13849.825     -13849.825     -14003.184     -14003.184      296.68325      296.68325      47800.081      47800.081      1920.7822      1920.7822    
Loop time of 518.856 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.167 ns/day, 144.127 hours/ns, 1.927 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 517.82     | 517.82     | 517.82     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15548    | 0.15548    | 0.15548    |   0.0 |  0.03
Output  | 0.00019045 | 0.00019045 | 0.00019045 |   0.0 |  0.00
Modify  | 0.77307    | 0.77307    | 0.77307    |   0.0 |  0.15
Other   |            | 0.1021     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       532050 ave      532050 max      532050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532050
Ave neighs/atom = 133.0125
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 = 292.550630350632, Press = 1.27158451308691
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -13849.825     -13849.825     -14003.184     -14003.184      296.68325      296.68325      47800.081      47800.081      1920.7822      1920.7822    
     23000  -13855.582     -13855.582     -14006.73      -14006.73       292.40673      292.40673      47840.373      47840.373      486.4795       486.4795     
Loop time of 511.991 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.169 ns/day, 142.220 hours/ns, 1.953 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 510.98     | 510.98     | 510.98     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15477    | 0.15477    | 0.15477    |   0.0 |  0.03
Output  | 0.00023259 | 0.00023259 | 0.00023259 |   0.0 |  0.00
Modify  | 0.75733    | 0.75733    | 0.75733    |   0.0 |  0.15
Other   |            | 0.1017     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5843 ave        5843 max        5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531384 ave      531384 max      531384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531384
Ave neighs/atom = 132.846
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 = 292.582525973374, Press = 1.92728614990808
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -13855.582     -13855.582     -14006.73      -14006.73       292.40673      292.40673      47840.373      47840.373      486.4795       486.4795     
     24000  -13854.114     -13854.114     -14005.248     -14005.248      292.37895      292.37895      47874.293      47874.293     -270.47576     -270.47576    
Loop time of 519.8 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.166 ns/day, 144.389 hours/ns, 1.924 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    | 518.76     | 518.76     | 518.76     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15648    | 0.15648    | 0.15648    |   0.0 |  0.03
Output  | 0.00018968 | 0.00018968 | 0.00018968 |   0.0 |  0.00
Modify  | 0.77832    | 0.77832    | 0.77832    |   0.0 |  0.15
Other   |            | 0.1033     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5848 ave        5848 max        5848 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:       531316 ave      531316 max      531316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531316
Ave neighs/atom = 132.829
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 = 292.64529865274, Press = 1.16001471642117
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -13854.114     -13854.114     -14005.248     -14005.248      292.37895      292.37895      47874.293      47874.293     -270.47576     -270.47576    
     25000  -13852.56      -13852.56      -14002.709     -14002.709      290.47387      290.47387      47900.815      47900.815     -681.09471     -681.09471    
Loop time of 514.049 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.168 ns/day, 142.791 hours/ns, 1.945 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    | 513.02     | 513.02     | 513.02     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1562     | 0.1562     | 0.1562     |   0.0 |  0.03
Output  | 0.00018799 | 0.00018799 | 0.00018799 |   0.0 |  0.00
Modify  | 0.77352    | 0.77352    | 0.77352    |   0.0 |  0.15
Other   |            | 0.1029     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5844 ave        5844 max        5844 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531012 ave      531012 max      531012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531012
Ave neighs/atom = 132.753
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 = 292.64332044932, Press = 0.264272890439981
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -13852.56      -13852.56      -14002.709     -14002.709      290.47387      290.47387      47900.815      47900.815     -681.09471     -681.09471    
     26000  -13854.61      -13854.61      -14005.004     -14005.004      290.94739      290.94739      47912.668      47912.668     -1187.4353     -1187.4353    
Loop time of 513.932 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.168 ns/day, 142.759 hours/ns, 1.946 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 512.91     | 512.91     | 512.91     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15328    | 0.15328    | 0.15328    |   0.0 |  0.03
Output  | 0.00024236 | 0.00024236 | 0.00024236 |   0.0 |  0.00
Modify  | 0.76501    | 0.76501    | 0.76501    |   0.0 |  0.15
Other   |            | 0.1027     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531048 ave      531048 max      531048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531048
Ave neighs/atom = 132.762
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 = 292.710379227429, Press = -3.35522880410389
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -13854.61      -13854.61      -14005.004     -14005.004      290.94739      290.94739      47912.668      47912.668     -1187.4353     -1187.4353    
     27000  -13854.437     -13854.437     -14005.605     -14005.605      292.44518      292.44518      47797.593      47797.593      1683.7377      1683.7377    
Loop time of 513.466 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.168 ns/day, 142.629 hours/ns, 1.948 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    | 512.44     | 512.44     | 512.44     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1551     | 0.1551     | 0.1551     |   0.0 |  0.03
Output  | 0.00019139 | 0.00019139 | 0.00019139 |   0.0 |  0.00
Modify  | 0.76688    | 0.76688    | 0.76688    |   0.0 |  0.15
Other   |            | 0.1028     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       530946 ave      530946 max      530946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530946
Ave neighs/atom = 132.7365
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 = 292.775358100452, Press = -1.67566611187398
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -13854.437     -13854.437     -14005.605     -14005.605      292.44518      292.44518      47797.593      47797.593      1683.7377      1683.7377    
     28000  -13856.757     -13856.757     -14006.657     -14006.657      289.99165      289.99165      47809.747      47809.747      1282.502       1282.502     
Loop time of 514.501 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.168 ns/day, 142.917 hours/ns, 1.944 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    | 513.47     | 513.47     | 513.47     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15439    | 0.15439    | 0.15439    |   0.0 |  0.03
Output  | 0.0001882  | 0.0001882  | 0.0001882  |   0.0 |  0.00
Modify  | 0.77311    | 0.77311    | 0.77311    |   0.0 |  0.15
Other   |            | 0.103      |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531382 ave      531382 max      531382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531382
Ave neighs/atom = 132.8455
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 = 292.801071947627, Press = 0.946844182291341
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -13856.757     -13856.757     -14006.657     -14006.657      289.99165      289.99165      47809.747      47809.747      1282.502       1282.502     
     29000  -13848.279     -13848.279     -14000.096     -14000.096      293.70187      293.70187      47894.535      47894.535     -235.48844     -235.48844    
Loop time of 514.452 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.168 ns/day, 142.903 hours/ns, 1.944 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    | 513.42     | 513.42     | 513.42     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15481    | 0.15481    | 0.15481    |   0.0 |  0.03
Output  | 0.00018942 | 0.00018942 | 0.00018942 |   0.0 |  0.00
Modify  | 0.77118    | 0.77118    | 0.77118    |   0.0 |  0.15
Other   |            | 0.1026     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5843 ave        5843 max        5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531694 ave      531694 max      531694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531694
Ave neighs/atom = 132.9235
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 = 292.831892770056, Press = 1.937162394714
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -13848.279     -13848.279     -14000.096     -14000.096      293.70187      293.70187      47894.535      47894.535     -235.48844     -235.48844    
     30000  -13855.699     -13855.699     -14007.418     -14007.418      293.51062      293.51062      47895.088      47895.088     -924.13082     -924.13082    
Loop time of 513.112 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.168 ns/day, 142.531 hours/ns, 1.949 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    | 512.08     | 512.08     | 512.08     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15469    | 0.15469    | 0.15469    |   0.0 |  0.03
Output  | 0.00026478 | 0.00026478 | 0.00026478 |   0.0 |  0.00
Modify  | 0.77658    | 0.77658    | 0.77658    |   0.0 |  0.15
Other   |            | 0.1026     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       530590 ave      530590 max      530590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530590
Ave neighs/atom = 132.6475
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 = 292.907290325415, Press = 0.156671128782152
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -13855.699     -13855.699     -14007.418     -14007.418      293.51062      293.51062      47895.088      47895.088     -924.13082     -924.13082    
     31000  -13847.713     -13847.713     -14003.902     -14003.902      302.15942      302.15942      47898.864      47898.864     -632.75983     -632.75983    
Loop time of 513.255 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.168 ns/day, 142.571 hours/ns, 1.948 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    | 512.24     | 512.24     | 512.24     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15369    | 0.15369    | 0.15369    |   0.0 |  0.03
Output  | 0.00018928 | 0.00018928 | 0.00018928 |   0.0 |  0.00
Modify  | 0.75946    | 0.75946    | 0.75946    |   0.0 |  0.15
Other   |            | 0.1012     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531218 ave      531218 max      531218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531218
Ave neighs/atom = 132.8045
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 = 292.966017228008, Press = -0.954734862003461
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -13847.713     -13847.713     -14003.902     -14003.902      302.15942      302.15942      47898.864      47898.864     -632.75983     -632.75983    
     32000  -13854.197     -13854.197     -14006.283     -14006.283      294.22145      294.22145      47825.413      47825.413      948.30363      948.30363    
Loop time of 514.679 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.168 ns/day, 142.966 hours/ns, 1.943 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    | 513.64     | 513.64     | 513.64     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15468    | 0.15468    | 0.15468    |   0.0 |  0.03
Output  | 0.00018881 | 0.00018881 | 0.00018881 |   0.0 |  0.00
Modify  | 0.77731    | 0.77731    | 0.77731    |   0.0 |  0.15
Other   |            | 0.1038     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5843 ave        5843 max        5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       530754 ave      530754 max      530754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530754
Ave neighs/atom = 132.6885
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 = 293.014741213693, Press = -0.906254281115858
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -13854.197     -13854.197     -14006.283     -14006.283      294.22145      294.22145      47825.413      47825.413      948.30363      948.30363    
     33000  -13856.995     -13856.995     -14005.435     -14005.435      287.16745      287.16745      47769.109      47769.109      2336.5445      2336.5445    
Loop time of 516.709 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.167 ns/day, 143.530 hours/ns, 1.935 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 515.68     | 515.68     | 515.68     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15344    | 0.15344    | 0.15344    |   0.0 |  0.03
Output  | 0.00018949 | 0.00018949 | 0.00018949 |   0.0 |  0.00
Modify  | 0.76809    | 0.76809    | 0.76809    |   0.0 |  0.15
Other   |            | 0.1024     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5844 ave        5844 max        5844 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531326 ave      531326 max      531326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531326
Ave neighs/atom = 132.8315
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 = 293.051464433553, Press = 0.624826541195676
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -13856.995     -13856.995     -14005.435     -14005.435      287.16745      287.16745      47769.109      47769.109      2336.5445      2336.5445    
     34000  -13852.534     -13852.534     -14003.291     -14003.291      291.65061      291.65061      47849.999      47849.999      583.55555      583.55555    
Loop time of 514.009 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.168 ns/day, 142.780 hours/ns, 1.945 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    | 512.99     | 512.99     | 512.99     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15414    | 0.15414    | 0.15414    |   0.0 |  0.03
Output  | 0.00018912 | 0.00018912 | 0.00018912 |   0.0 |  0.00
Modify  | 0.7629     | 0.7629     | 0.7629     |   0.0 |  0.15
Other   |            | 0.1038     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5843 ave        5843 max        5843 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531632 ave      531632 max      531632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531632
Ave neighs/atom = 132.908
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 = 293.00980111816, Press = 2.03294593397175
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -13852.534     -13852.534     -14003.291     -14003.291      291.65061      291.65061      47849.999      47849.999      583.55555      583.55555    
     35000  -13854.342     -13854.342     -14004.064     -14004.064      289.64678      289.64678      47890.183      47890.183     -511.54442     -511.54442    
Loop time of 517.407 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.167 ns/day, 143.724 hours/ns, 1.933 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 516.38     | 516.38     | 516.38     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15575    | 0.15575    | 0.15575    |   0.0 |  0.03
Output  | 0.00019019 | 0.00019019 | 0.00019019 |   0.0 |  0.00
Modify  | 0.76781    | 0.76781    | 0.76781    |   0.0 |  0.15
Other   |            | 0.1032     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5845 ave        5845 max        5845 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531042 ave      531042 max      531042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531042
Ave neighs/atom = 132.7605
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 = 293.006222337418, Press = 1.0585184463339
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -13854.342     -13854.342     -14004.064     -14004.064      289.64678      289.64678      47890.183      47890.183     -511.54442     -511.54442    
     36000  -13854.264     -13854.264     -14004.795     -14004.795      291.2121       291.2121       47887.673      47887.673     -517.06769     -517.06769    
Loop time of 514.961 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.168 ns/day, 143.045 hours/ns, 1.942 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    | 513.93     | 513.93     | 513.93     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15525    | 0.15525    | 0.15525    |   0.0 |  0.03
Output  | 0.00028907 | 0.00028907 | 0.00028907 |   0.0 |  0.00
Modify  | 0.76906    | 0.76906    | 0.76906    |   0.0 |  0.15
Other   |            | 0.1032     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       531104 ave      531104 max      531104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 531104
Ave neighs/atom = 132.776
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
47866.7594075845

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0