# 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 3.556477703154087*${_u_distance}
variable latticeconst_converted equal 3.556477703154087*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55647770315409
Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.564777 35.564777 35.564777)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0 0 0) to (35.564777 35.564777 35.564777)
  create_atoms CPU = 0.010 seconds

variable mass_converted equal 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C

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

kim interactions C
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimJungLee_2010_FeNbC__MO_072689718616_002
pair_coeff * * C
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 44984.2279146031    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2279146031/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2279146031/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2279146031/(1*1*${_u_distance})
variable      V0_metal equal 44984.2279146031/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2279146031*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2279146031 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_072689718616_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -58615.539     -58615.539     -58960         -58960          333.15         333.15         44984.228      44984.228      8178.9815      8178.9815    
      1000  -58240.634     -58240.634     -58588.032     -58588.032      335.98986      335.98986      45367.729      45367.729     -2906.6461     -2906.6461    
Loop time of 766.191 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.113 ns/day, 212.831 hours/ns, 1.305 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    | 764.31     | 764.31     | 764.31     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34677    | 0.34677    | 0.34677    |   0.0 |  0.05
Output  | 0.0002875  | 0.0002875  | 0.0002875  |   0.0 |  0.00
Modify  | 1.3601     | 1.3601     | 1.3601     |   0.0 |  0.18
Other   |            | 0.1736     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:     1.52e+06 ave    1.52e+06 max    1.52e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520000
Ave neighs/atom = 190
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -58240.634     -58240.634     -58588.032     -58588.032      335.98986      335.98986      45367.729      45367.729     -2906.6461     -2906.6461    
      2000  -58276.244     -58276.244     -58612.185     -58612.185      324.91027      324.91027      45311.937      45311.937      534.92034      534.92034    
Loop time of 789.764 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 219.379 hours/ns, 1.266 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    | 787.87     | 787.87     | 787.87     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35176    | 0.35176    | 0.35176    |   0.0 |  0.04
Output  | 0.00027625 | 0.00027625 | 0.00027625 |   0.0 |  0.00
Modify  | 1.3656     | 1.3656     | 1.3656     |   0.0 |  0.17
Other   |            | 0.1733     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.54276e+06 ave 1.54276e+06 max 1.54276e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542764
Ave neighs/atom = 192.8455
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -58276.244     -58276.244     -58612.185     -58612.185      324.91027      324.91027      45311.937      45311.937      534.92034      534.92034    
      3000  -58261.263     -58261.263     -58607.001     -58607.001      334.38458      334.38458      45318.348      45318.348      541.60584      541.60584    
Loop time of 789.367 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 219.269 hours/ns, 1.267 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    | 787.47     | 787.47     | 787.47     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35074    | 0.35074    | 0.35074    |   0.0 |  0.04
Output  | 0.00028856 | 0.00028856 | 0.00028856 |   0.0 |  0.00
Modify  | 1.3674     | 1.3674     | 1.3674     |   0.0 |  0.17
Other   |            | 0.1744     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.54287e+06 ave 1.54287e+06 max 1.54287e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542868
Ave neighs/atom = 192.8585
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -58261.263     -58261.263     -58607.001     -58607.001      334.38458      334.38458      45318.348      45318.348      541.60584      541.60584    
      4000  -58264.441     -58264.441     -58609.873     -58609.873      334.08987      334.08987      45332.215      45332.215     -888.73633     -888.73633    
Loop time of 787.469 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 218.742 hours/ns, 1.270 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    | 785.58     | 785.58     | 785.58     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34948    | 0.34948    | 0.34948    |   0.0 |  0.04
Output  | 0.00034155 | 0.00034155 | 0.00034155 |   0.0 |  0.00
Modify  | 1.3695     | 1.3695     | 1.3695     |   0.0 |  0.17
Other   |            | 0.1739     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.54295e+06 ave 1.54295e+06 max 1.54295e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542950
Ave neighs/atom = 192.86875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -58264.441     -58264.441     -58609.873     -58609.873      334.08987      334.08987      45332.215      45332.215     -888.73633     -888.73633    
      5000  -58269.842     -58269.842     -58606.455     -58606.455      325.55961      325.55961      45299.415      45299.415      2190.7249      2190.7249    
Loop time of 786.918 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 218.588 hours/ns, 1.271 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    | 785.04     | 785.04     | 785.04     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34857    | 0.34857    | 0.34857    |   0.0 |  0.04
Output  | 0.00028864 | 0.00028864 | 0.00028864 |   0.0 |  0.00
Modify  | 1.3609     | 1.3609     | 1.3609     |   0.0 |  0.17
Other   |            | 0.1717     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.54181e+06 ave 1.54181e+06 max 1.54181e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541806
Ave neighs/atom = 192.72575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.32705722411, Press = -479.945800380317
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -58269.842     -58269.842     -58606.455     -58606.455      325.55961      325.55961      45299.415      45299.415      2190.7249      2190.7249    
      6000  -58259.022     -58259.022     -58605.632     -58605.632      335.22858      335.22858      45349.425      45349.425     -2325.0758     -2325.0758    
Loop time of 790.645 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 219.624 hours/ns, 1.265 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    | 788.71     | 788.71     | 788.71     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35307    | 0.35307    | 0.35307    |   0.0 |  0.04
Output  | 0.00023909 | 0.00023909 | 0.00023909 |   0.0 |  0.00
Modify  | 1.4087     | 1.4087     | 1.4087     |   0.0 |  0.18
Other   |            | 0.1739     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:    1.544e+06 ave   1.544e+06 max   1.544e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1544004
Ave neighs/atom = 193.0005
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.727260692453, Press = 38.671336633497
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -58259.022     -58259.022     -58605.632     -58605.632      335.22858      335.22858      45349.425      45349.425     -2325.0758     -2325.0758    
      7000  -58271.616     -58271.616     -58615.125     -58615.125      332.22883      332.22883      45325.297      45325.297     -755.15889     -755.15889    
Loop time of 790.299 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 219.527 hours/ns, 1.265 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    | 788.36     | 788.36     | 788.36     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34931    | 0.34931    | 0.34931    |   0.0 |  0.04
Output  | 0.00024052 | 0.00024052 | 0.00024052 |   0.0 |  0.00
Modify  | 1.4132     | 1.4132     | 1.4132     |   0.0 |  0.18
Other   |            | 0.1744     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.54147e+06 ave 1.54147e+06 max 1.54147e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541470
Ave neighs/atom = 192.68375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.95860564016, Press = -70.2984121142591
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -58271.616     -58271.616     -58615.125     -58615.125      332.22883      332.22883      45325.297      45325.297     -755.15889     -755.15889    
      8000  -58260.677     -58260.677     -58608.289     -58608.289      336.1973       336.1973       45304.331      45304.331      1835.3639      1835.3639    
Loop time of 787.135 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 218.649 hours/ns, 1.270 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    | 785.22     | 785.22     | 785.22     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34993    | 0.34993    | 0.34993    |   0.0 |  0.04
Output  | 0.0003561  | 0.0003561  | 0.0003561  |   0.0 |  0.00
Modify  | 1.3937     | 1.3937     | 1.3937     |   0.0 |  0.18
Other   |            | 0.1728     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.54215e+06 ave 1.54215e+06 max 1.54215e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542152
Ave neighs/atom = 192.769
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.100580105833, Press = 2.94370673534689
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -58260.677     -58260.677     -58608.289     -58608.289      336.1973       336.1973       45304.331      45304.331      1835.3639      1835.3639    
      9000  -58267.311     -58267.311     -58613.35      -58613.35       334.67614      334.67614      45335.777      45335.777     -1649.3947     -1649.3947    
Loop time of 790.973 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 219.715 hours/ns, 1.264 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    | 789.04     | 789.04     | 789.04     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3521     | 0.3521     | 0.3521     |   0.0 |  0.04
Output  | 0.00027527 | 0.00027527 | 0.00027527 |   0.0 |  0.00
Modify  | 1.4066     | 1.4066     | 1.4066     |   0.0 |  0.18
Other   |            | 0.1735     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.54324e+06 ave 1.54324e+06 max 1.54324e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543236
Ave neighs/atom = 192.9045
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.004541285498, Press = -9.33279722595945
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -58267.311     -58267.311     -58613.35      -58613.35       334.67614      334.67614      45335.777      45335.777     -1649.3947     -1649.3947    
     10000  -58268.189     -58268.189     -58609.091     -58609.091      329.70726      329.70726      45313.439      45313.439      772.34101      772.34101    
Loop time of 790.28 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 219.522 hours/ns, 1.265 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    | 788.34     | 788.34     | 788.34     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3522     | 0.3522     | 0.3522     |   0.0 |  0.04
Output  | 0.00030451 | 0.00030451 | 0.00030451 |   0.0 |  0.00
Modify  | 1.4117     | 1.4117     | 1.4117     |   0.0 |  0.18
Other   |            | 0.1732     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.54219e+06 ave 1.54219e+06 max 1.54219e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542190
Ave neighs/atom = 192.77375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.114247130325, Press = -11.0890590864371
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -58268.189     -58268.189     -58609.091     -58609.091      329.70726      329.70726      45313.439      45313.439      772.34101      772.34101    
     11000  -58258.609     -58258.609     -58606.76      -58606.76       336.71918      336.71918      45324.824      45324.824     -107.29863     -107.29863    
Loop time of 786.319 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 218.422 hours/ns, 1.272 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    | 784.39     | 784.39     | 784.39     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35231    | 0.35231    | 0.35231    |   0.0 |  0.04
Output  | 0.00028094 | 0.00028094 | 0.00028094 |   0.0 |  0.00
Modify  | 1.4011     | 1.4011     | 1.4011     |   0.0 |  0.18
Other   |            | 0.1729     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.54308e+06 ave 1.54308e+06 max 1.54308e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543084
Ave neighs/atom = 192.8855
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.138355674409, Press = -0.373194231865628
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -58258.609     -58258.609     -58606.76      -58606.76       336.71918      336.71918      45324.824      45324.824     -107.29863     -107.29863    
     12000  -58267.492     -58267.492     -58609.965     -58609.965      331.2273       331.2273       45353.588      45353.588     -3130.4805     -3130.4805    
Loop time of 792.041 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 220.011 hours/ns, 1.263 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    | 790.1      | 790.1      | 790.1      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3501     | 0.3501     | 0.3501     |   0.0 |  0.04
Output  | 0.00028618 | 0.00028618 | 0.00028618 |   0.0 |  0.00
Modify  | 1.4115     | 1.4115     | 1.4115     |   0.0 |  0.18
Other   |            | 0.1748     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.54222e+06 ave 1.54222e+06 max 1.54222e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542222
Ave neighs/atom = 192.77775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.298350668347, Press = -16.333505222887
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -58267.492     -58267.492     -58609.965     -58609.965      331.2273       331.2273       45353.588      45353.588     -3130.4805     -3130.4805    
     13000  -58258.071     -58258.071     -58606.548     -58606.548      337.03416      337.03416      45282.413      45282.413      4137.8294      4137.8294    
Loop time of 786.814 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 218.559 hours/ns, 1.271 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    | 784.88     | 784.88     | 784.88     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34941    | 0.34941    | 0.34941    |   0.0 |  0.04
Output  | 0.00028918 | 0.00028918 | 0.00028918 |   0.0 |  0.00
Modify  | 1.4071     | 1.4071     | 1.4071     |   0.0 |  0.18
Other   |            | 0.1747     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.54071e+06 ave 1.54071e+06 max 1.54071e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540708
Ave neighs/atom = 192.5885
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.437452222179, Press = -3.20870807833199
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -58258.071     -58258.071     -58606.548     -58606.548      337.03416      337.03416      45282.413      45282.413      4137.8294      4137.8294    
     14000  -58260.823     -58260.823     -58608.578     -58608.578      336.33537      336.33537      45341.784      45341.784     -1800.235      -1800.235     
Loop time of 800.607 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.108 ns/day, 222.391 hours/ns, 1.249 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    | 798.66     | 798.66     | 798.66     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35051    | 0.35051    | 0.35051    |   0.0 |  0.04
Output  | 0.00024307 | 0.00024307 | 0.00024307 |   0.0 |  0.00
Modify  | 1.4174     | 1.4174     | 1.4174     |   0.0 |  0.18
Other   |            | 0.1751     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.54484e+06 ave 1.54484e+06 max 1.54484e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1544838
Ave neighs/atom = 193.10475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.41688134165, Press = -0.126351237694195
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -58260.823     -58260.823     -58608.578     -58608.578      336.33537      336.33537      45341.784      45341.784     -1800.235      -1800.235     
     15000  -58273.969     -58273.969     -58613.469     -58613.469      328.35199      328.35199      45314.976      45314.976      227.52504      227.52504    
Loop time of 799.115 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.108 ns/day, 221.977 hours/ns, 1.251 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    | 797.15     | 797.15     | 797.15     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35518    | 0.35518    | 0.35518    |   0.0 |  0.04
Output  | 0.00023814 | 0.00023814 | 0.00023814 |   0.0 |  0.00
Modify  | 1.4358     | 1.4358     | 1.4358     |   0.0 |  0.18
Other   |            | 0.1762     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.54149e+06 ave 1.54149e+06 max 1.54149e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541492
Ave neighs/atom = 192.6865
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.27228358313, Press = -7.60194809500678
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -58273.969     -58273.969     -58613.469     -58613.469      328.35199      328.35199      45314.976      45314.976      227.52504      227.52504    
     16000  -58265.747     -58265.747     -58611.792     -58611.792      334.68161      334.68161      45310.793      45310.793      992.74289      992.74289    
Loop time of 792.415 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 220.115 hours/ns, 1.262 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    | 790.48     | 790.48     | 790.48     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35155    | 0.35155    | 0.35155    |   0.0 |  0.04
Output  | 0.00023722 | 0.00023722 | 0.00023722 |   0.0 |  0.00
Modify  | 1.4084     | 1.4084     | 1.4084     |   0.0 |  0.18
Other   |            | 0.1752     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.54233e+06 ave 1.54233e+06 max 1.54233e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542326
Ave neighs/atom = 192.79075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.206058332075, Press = -0.489728344967497
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -58265.747     -58265.747     -58611.792     -58611.792      334.68161      334.68161      45310.793      45310.793      992.74289      992.74289    
     17000  -58261.091     -58261.091     -58609.638     -58609.638      337.10166      337.10166      45349.312      45349.312     -2640.8955     -2640.8955    
Loop time of 796.251 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 221.181 hours/ns, 1.256 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    | 794.29     | 794.29     | 794.29     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35308    | 0.35308    | 0.35308    |   0.0 |  0.04
Output  | 0.00023795 | 0.00023795 | 0.00023795 |   0.0 |  0.00
Modify  | 1.4295     | 1.4295     | 1.4295     |   0.0 |  0.18
Other   |            | 0.1751     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.54305e+06 ave 1.54305e+06 max 1.54305e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543052
Ave neighs/atom = 192.8815
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.08197372908, Press = -4.3765699591227
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -58261.091     -58261.091     -58609.638     -58609.638      337.10166      337.10166      45349.312      45349.312     -2640.8955     -2640.8955    
     18000  -58265.52      -58265.52      -58607.015     -58607.015      330.28136      330.28136      45278.621      45278.621      4209.2954      4209.2954    
Loop time of 794.435 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 220.676 hours/ns, 1.259 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    | 792.5      | 792.5      | 792.5      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35068    | 0.35068    | 0.35068    |   0.0 |  0.04
Output  | 0.00024039 | 0.00024039 | 0.00024039 |   0.0 |  0.00
Modify  | 1.4125     | 1.4125     | 1.4125     |   0.0 |  0.18
Other   |            | 0.1742     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.54123e+06 ave 1.54123e+06 max 1.54123e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541232
Ave neighs/atom = 192.654
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.105494924384, Press = -8.17872498647347
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -58265.52      -58265.52      -58607.015     -58607.015      330.28136      330.28136      45278.621      45278.621      4209.2954      4209.2954    
     19000  -58266.476     -58266.476     -58607.568     -58607.568      329.89177      329.89177      45326.229      45326.229     -448.64515     -448.64515    
Loop time of 793.749 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 220.486 hours/ns, 1.260 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    | 791.81     | 791.81     | 791.81     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35037    | 0.35037    | 0.35037    |   0.0 |  0.04
Output  | 0.00033513 | 0.00033513 | 0.00033513 |   0.0 |  0.00
Modify  | 1.4159     | 1.4159     | 1.4159     |   0.0 |  0.18
Other   |            | 0.1751     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.54463e+06 ave 1.54463e+06 max 1.54463e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1544634
Ave neighs/atom = 193.07925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.222429282078, Press = 4.94036123607807
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -58266.476     -58266.476     -58607.568     -58607.568      329.89177      329.89177      45326.229      45326.229     -448.64515     -448.64515    
     20000  -58262.308     -58262.308     -58609.97      -58609.97       336.24568      336.24568      45338.678      45338.678     -1638.221      -1638.221     
Loop time of 787.931 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 218.870 hours/ns, 1.269 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    | 786        | 786        | 786        |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35107    | 0.35107    | 0.35107    |   0.0 |  0.04
Output  | 0.00025164 | 0.00025164 | 0.00025164 |   0.0 |  0.00
Modify  | 1.4081     | 1.4081     | 1.4081     |   0.0 |  0.18
Other   |            | 0.1733     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.54196e+06 ave 1.54196e+06 max 1.54196e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541956
Ave neighs/atom = 192.7445
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.276398070503, Press = -5.87992831200329
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -58262.308     -58262.308     -58609.97      -58609.97       336.24568      336.24568      45338.678      45338.678     -1638.221      -1638.221     
     21000  -58270.763     -58270.763     -58610.17      -58610.17       328.26117      328.26117      45297.759      45297.759      2218.3498      2218.3498    
Loop time of 791.856 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 219.960 hours/ns, 1.263 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    | 789.9      | 789.9      | 789.9      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35351    | 0.35351    | 0.35351    |   0.0 |  0.04
Output  | 0.00030718 | 0.00030718 | 0.00030718 |   0.0 |  0.00
Modify  | 1.4236     | 1.4236     | 1.4236     |   0.0 |  0.18
Other   |            | 0.1752     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.54166e+06 ave 1.54166e+06 max 1.54166e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541658
Ave neighs/atom = 192.70725
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.303225827113, Press = -0.740724414021454
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -58270.763     -58270.763     -58610.17      -58610.17       328.26117      328.26117      45297.759      45297.759      2218.3498      2218.3498    
     22000  -58265.062     -58265.062     -58609.403     -58609.403      333.03445      333.03445      45345.561      45345.561     -2255.1169     -2255.1169    
Loop time of 790.181 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 219.495 hours/ns, 1.266 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    | 788.25     | 788.25     | 788.25     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35106    | 0.35106    | 0.35106    |   0.0 |  0.04
Output  | 0.00027979 | 0.00027979 | 0.00027979 |   0.0 |  0.00
Modify  | 1.407      | 1.407      | 1.407      |   0.0 |  0.18
Other   |            | 0.1729     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.54335e+06 ave 1.54335e+06 max 1.54335e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543352
Ave neighs/atom = 192.919
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.276512315703, Press = -1.33382740519031
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -58265.062     -58265.062     -58609.403     -58609.403      333.03445      333.03445      45345.561      45345.561     -2255.1169     -2255.1169    
     23000  -58264.339     -58264.339     -58611.049     -58611.049      335.32581      335.32581      45308.076      45308.076      1207.8464      1207.8464    
Loop time of 789.54 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 219.317 hours/ns, 1.267 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    | 787.61     | 787.61     | 787.61     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34923    | 0.34923    | 0.34923    |   0.0 |  0.04
Output  | 0.00023767 | 0.00023767 | 0.00023767 |   0.0 |  0.00
Modify  | 1.4046     | 1.4046     | 1.4046     |   0.0 |  0.18
Other   |            | 0.1733     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.54113e+06 ave 1.54113e+06 max 1.54113e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541132
Ave neighs/atom = 192.6415
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.1821850013, Press = -6.00512376967821
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -58264.339     -58264.339     -58611.049     -58611.049      335.32581      335.32581      45308.076      45308.076      1207.8464      1207.8464    
     24000  -58269.964     -58269.964     -58614.324     -58614.324      333.05147      333.05147      45297.824      45297.824      2009.0416      2009.0416    
Loop time of 792.021 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 220.006 hours/ns, 1.263 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    | 790.08     | 790.08     | 790.08     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35101    | 0.35101    | 0.35101    |   0.0 |  0.04
Output  | 0.0002339  | 0.0002339  | 0.0002339  |   0.0 |  0.00
Modify  | 1.4178     | 1.4178     | 1.4178     |   0.0 |  0.18
Other   |            | 0.176      |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.54233e+06 ave 1.54233e+06 max 1.54233e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542326
Ave neighs/atom = 192.79075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.136473719303, Press = 6.81771469685643
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -58269.964     -58269.964     -58614.324     -58614.324      333.05147      333.05147      45297.824      45297.824      2009.0416      2009.0416    
     25000  -58264.726     -58264.726     -58608.515     -58608.515      332.49941      332.49941      45355.243      45355.243     -3138.2183     -3138.2183    
Loop time of 797.329 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.108 ns/day, 221.480 hours/ns, 1.254 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    | 795.37     | 795.37     | 795.37     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35289    | 0.35289    | 0.35289    |   0.0 |  0.04
Output  | 0.00023983 | 0.00023983 | 0.00023983 |   0.0 |  0.00
Modify  | 1.4297     | 1.4297     | 1.4297     |   0.0 |  0.18
Other   |            | 0.1741     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:   1.5435e+06 ave  1.5435e+06 max  1.5435e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543500
Ave neighs/atom = 192.9375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.136084006127, Press = -4.41619647084571
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -58264.726     -58264.726     -58608.515     -58608.515      332.49941      332.49941      45355.243      45355.243     -3138.2183     -3138.2183    
     26000  -58257.548     -58257.548     -58605.142     -58605.142      336.18023      336.18023      45305.606      45305.606      1925.3002      1925.3002    
Loop time of 800.843 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.108 ns/day, 222.456 hours/ns, 1.249 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    | 798.88     | 798.88     | 798.88     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35214    | 0.35214    | 0.35214    |   0.0 |  0.04
Output  | 0.00024106 | 0.00024106 | 0.00024106 |   0.0 |  0.00
Modify  | 1.4334     | 1.4334     | 1.4334     |   0.0 |  0.18
Other   |            | 0.1754     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.54073e+06 ave 1.54073e+06 max 1.54073e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540730
Ave neighs/atom = 192.59125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.157966604719, Press = -1.25566529543582
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -58257.548     -58257.548     -58605.142     -58605.142      336.18023      336.18023      45305.606      45305.606      1925.3002      1925.3002    
     27000  -58266.298     -58266.298     -58613.845     -58613.845      336.13455      336.13455      45333.737      45333.737     -1308.1691     -1308.1691    
Loop time of 802.549 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.108 ns/day, 222.930 hours/ns, 1.246 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    | 800.58     | 800.58     | 800.58     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.35292    | 0.35292    | 0.35292    |   0.0 |  0.04
Output  | 0.0002358  | 0.0002358  | 0.0002358  |   0.0 |  0.00
Modify  | 1.443      | 1.443      | 1.443      |   0.0 |  0.18
Other   |            | 0.1769     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 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:  1.54368e+06 ave 1.54368e+06 max 1.54368e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543676
Ave neighs/atom = 192.9595
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
45321.7494163094

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0