# 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 3.5564776659011836*${_u_distance}
variable latticeconst_converted equal 3.5564776659011836*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55647766590118
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 = 0.005 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_Lee_2006_FeC__MO_856956178669_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 44984.2265010191    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*1*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2265010191*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2265010191 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_856956178669_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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.506 | 9.506 | 9.506 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         44984.227      44984.227      8178.8559      8178.8559    
      1000  -58240.634     -58240.634     -58588.032     -58588.032      335.98986      335.98986      45367.729      45367.729     -2906.6435     -2906.6435    
Loop time of 297.951 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.290 ns/day, 82.764 hours/ns, 3.356 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 296.19     | 296.19     | 296.19     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28257    | 0.28257    | 0.28257    |   0.0 |  0.09
Output  | 0.00030178 | 0.00030178 | 0.00030178 |   0.0 |  0.00
Modify  | 1.3143     | 1.3143     | 1.3143     |   0.0 |  0.44
Other   |            | 0.1685     |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:       976000 ave      976000 max      976000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 976000
Ave neighs/atom = 122
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 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     -2906.6435     -2906.6435    
      2000  -58276.244     -58276.244     -58612.185     -58612.185      324.91021      324.91021      45311.937      45311.937      534.9236       534.9236     
Loop time of 342.877 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.252 ns/day, 95.244 hours/ns, 2.916 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    | 340.88     | 340.88     | 340.88     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.304      | 0.304      | 0.304      |   0.0 |  0.09
Output  | 0.0003304  | 0.0003304  | 0.0003304  |   0.0 |  0.00
Modify  | 1.5127     | 1.5127     | 1.5127     |   0.0 |  0.44
Other   |            | 0.1823     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01344e+06 ave 1.01344e+06 max 1.01344e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013444
Ave neighs/atom = 126.6805
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 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      324.91021      324.91021      45311.937      45311.937      534.9236       534.9236     
      3000  -58261.263     -58261.263     -58607.001     -58607.001      334.38452      334.38452      45318.348      45318.348      541.60501      541.60501    
Loop time of 332.656 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.260 ns/day, 92.404 hours/ns, 3.006 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    | 330.72     | 330.72     | 330.72     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29818    | 0.29818    | 0.29818    |   0.0 |  0.09
Output  | 0.0003362  | 0.0003362  | 0.0003362  |   0.0 |  0.00
Modify  | 1.4567     | 1.4567     | 1.4567     |   0.0 |  0.44
Other   |            | 0.1769     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01501e+06 ave 1.01501e+06 max 1.01501e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015012
Ave neighs/atom = 126.8765
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 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      334.38452      334.38452      45318.348      45318.348      541.60501      541.60501    
      4000  -58264.441     -58264.441     -58609.873     -58609.873      334.08982      334.08982      45332.215      45332.215     -888.7159      -888.7159     
Loop time of 304.453 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.570 hours/ns, 3.285 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 302.71     | 302.71     | 302.71     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28059    | 0.28059    | 0.28059    |   0.0 |  0.09
Output  | 0.00028528 | 0.00028528 | 0.00028528 |   0.0 |  0.00
Modify  | 1.3012     | 1.3012     | 1.3012     |   0.0 |  0.43
Other   |            | 0.1657     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01516e+06 ave 1.01516e+06 max 1.01516e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015162
Ave neighs/atom = 126.89525
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 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      334.08982      334.08982      45332.215      45332.215     -888.7159      -888.7159     
      5000  -58269.842     -58269.842     -58606.455     -58606.455      325.55954      325.55954      45299.415      45299.415      2190.7189      2190.7189    
Loop time of 303.926 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.424 hours/ns, 3.290 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 302.17     | 302.17     | 302.17     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28216    | 0.28216    | 0.28216    |   0.0 |  0.09
Output  | 0.00026459 | 0.00026459 | 0.00026459 |   0.0 |  0.00
Modify  | 1.305      | 1.305      | 1.305      |   0.0 |  0.43
Other   |            | 0.1656     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:   1.0137e+06 ave  1.0137e+06 max  1.0137e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013700
Ave neighs/atom = 126.7125
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 = 332.327050878985, Press = -479.939861865851
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 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      325.55954      325.55954      45299.415      45299.415      2190.7189      2190.7189    
      6000  -58259.022     -58259.022     -58605.632     -58605.632      335.22826      335.22826      45349.425      45349.425     -2325.0715     -2325.0715    
Loop time of 304.284 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.523 hours/ns, 3.286 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 302.5      | 302.5      | 302.5      |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28175    | 0.28175    | 0.28175    |   0.0 |  0.09
Output  | 0.00028569 | 0.00028569 | 0.00028569 |   0.0 |  0.00
Modify  | 1.3372     | 1.3372     | 1.3372     |   0.0 |  0.44
Other   |            | 0.1653     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01598e+06 ave 1.01598e+06 max 1.01598e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015978
Ave neighs/atom = 126.99725
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 = 332.727258946412, Press = 38.6713734357842
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 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      335.22826      335.22826      45349.425      45349.425     -2325.0715     -2325.0715    
      7000  -58271.616     -58271.616     -58615.125     -58615.125      332.22846      332.22846      45325.297      45325.297     -755.11814     -755.11814    
Loop time of 325.771 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.265 ns/day, 90.492 hours/ns, 3.070 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    | 323.88     | 323.88     | 323.88     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29184    | 0.29184    | 0.29184    |   0.0 |  0.09
Output  | 0.0003346  | 0.0003346  | 0.0003346  |   0.0 |  0.00
Modify  | 1.4284     | 1.4284     | 1.4284     |   0.0 |  0.44
Other   |            | 0.1714     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01314e+06 ave 1.01314e+06 max 1.01314e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013142
Ave neighs/atom = 126.64275
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 = 332.958604767434, Press = -70.2983179363293
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 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      332.22846      332.22846      45325.297      45325.297     -755.11814     -755.11814    
      8000  -58260.677     -58260.677     -58608.289     -58608.289      336.19757      336.19757      45304.331      45304.331      1835.3558      1835.3558    
Loop time of 360.259 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.240 ns/day, 100.072 hours/ns, 2.776 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 358.1      | 358.1      | 358.1      |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31607    | 0.31607    | 0.31607    |   0.0 |  0.09
Output  | 0.00031498 | 0.00031498 | 0.00031498 |   0.0 |  0.00
Modify  | 1.6552     | 1.6552     | 1.6552     |   0.0 |  0.46
Other   |            | 0.1916     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01394e+06 ave 1.01394e+06 max 1.01394e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013942
Ave neighs/atom = 126.74275
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 = 333.100580500961, Press = 2.94359116642577
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 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      336.19757      336.19757      45304.331      45304.331      1835.3558      1835.3558    
      9000  -58267.311     -58267.311     -58613.35      -58613.35       334.67651      334.67651      45335.778      45335.778     -1649.4256     -1649.4256    
Loop time of 360.722 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.240 ns/day, 100.200 hours/ns, 2.772 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 358.46     | 358.46     | 358.46     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32581    | 0.32581    | 0.32581    |   0.0 |  0.09
Output  | 0.00029745 | 0.00029745 | 0.00029745 |   0.0 |  0.00
Modify  | 1.7383     | 1.7383     | 1.7383     |   0.0 |  0.48
Other   |            | 0.197      |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:    1.015e+06 ave   1.015e+06 max   1.015e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014998
Ave neighs/atom = 126.87475
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 = 333.004541730472, Press = -9.33251752933079
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 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       334.67651      334.67651      45335.778      45335.778     -1649.4256     -1649.4256    
     10000  -58268.189     -58268.189     -58609.09      -58609.09       329.70642      329.70642      45313.441      45313.441      772.26494      772.26494    
Loop time of 359.343 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.240 ns/day, 99.817 hours/ns, 2.783 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 357.19     | 357.19     | 357.19     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31646    | 0.31646    | 0.31646    |   0.0 |  0.09
Output  | 0.00024884 | 0.00024884 | 0.00024884 |   0.0 |  0.00
Modify  | 1.6425     | 1.6425     | 1.6425     |   0.0 |  0.46
Other   |            | 0.1908     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01386e+06 ave 1.01386e+06 max 1.01386e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013858
Ave neighs/atom = 126.73225
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 = 333.114243925846, Press = -11.0885140635969
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 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     -58609.09      -58609.09       329.70642      329.70642      45313.441      45313.441      772.26494      772.26494    
     11000  -58258.609     -58258.609     -58606.76      -58606.76       336.71928      336.71928      45324.825      45324.825     -107.46525     -107.46525    
Loop time of 355.65 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.243 ns/day, 98.792 hours/ns, 2.812 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 353.46     | 353.46     | 353.46     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3235     | 0.3235     | 0.3235     |   0.0 |  0.09
Output  | 0.00024502 | 0.00024502 | 0.00024502 |   0.0 |  0.00
Modify  | 1.6716     | 1.6716     | 1.6716     |   0.0 |  0.47
Other   |            | 0.1931     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01506e+06 ave 1.01506e+06 max 1.01506e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015060
Ave neighs/atom = 126.8825
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 = 333.138377559501, Press = -0.372842161822338
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 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       336.71928      336.71928      45324.825      45324.825     -107.46525     -107.46525    
     12000  -58267.492     -58267.492     -58609.96      -58609.96       331.22243      331.22243      45353.583      45353.583     -3129.8122     -3129.8122    
Loop time of 321.968 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.268 ns/day, 89.436 hours/ns, 3.106 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    | 320.05     | 320.05     | 320.05     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29506    | 0.29506    | 0.29506    |   0.0 |  0.09
Output  | 0.00032543 | 0.00032543 | 0.00032543 |   0.0 |  0.00
Modify  | 1.4483     | 1.4483     | 1.4483     |   0.0 |  0.45
Other   |            | 0.1731     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01406e+06 ave 1.01406e+06 max 1.01406e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014064
Ave neighs/atom = 126.758
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 = 333.298365019984, Press = -16.3334003767442
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 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     -58609.96      -58609.96       331.22243      331.22243      45353.583      45353.583     -3129.8122     -3129.8122    
     13000  -58258.071     -58258.071     -58606.553     -58606.553      337.03936      337.03936      45282.418      45282.418      4136.9252      4136.9252    
Loop time of 322.283 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.268 ns/day, 89.523 hours/ns, 3.103 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 320.37     | 320.37     | 320.37     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29898    | 0.29898    | 0.29898    |   0.0 |  0.09
Output  | 0.00025793 | 0.00025793 | 0.00025793 |   0.0 |  0.00
Modify  | 1.4435     | 1.4435     | 1.4435     |   0.0 |  0.45
Other   |            | 0.1751     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01287e+06 ave 1.01287e+06 max 1.01287e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012870
Ave neighs/atom = 126.60875
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 = 333.437477455211, Press = -3.20883859568861
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 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     -58606.553     -58606.553      337.03936      337.03936      45282.418      45282.418      4136.9252      4136.9252    
     14000  -58260.823     -58260.823     -58608.555     -58608.555      336.31372      336.31372      45341.778      45341.778     -1798.6804     -1798.6804    
Loop time of 304.758 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.655 hours/ns, 3.281 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 302.96     | 302.96     | 302.96     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28572    | 0.28572    | 0.28572    |   0.0 |  0.09
Output  | 0.00024335 | 0.00024335 | 0.00024335 |   0.0 |  0.00
Modify  | 1.3444     | 1.3444     | 1.3444     |   0.0 |  0.44
Other   |            | 0.1666     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:   1.0167e+06 ave  1.0167e+06 max  1.0167e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1016696
Ave neighs/atom = 127.087
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.416916508825, Press = -0.125538258155957
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 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     -58608.555     -58608.555      336.31372      336.31372      45341.778      45341.778     -1798.6804     -1798.6804    
     15000  -58273.979     -58273.979     -58613.519     -58613.519      328.39043      328.39043      45314.981      45314.981      224.76285      224.76285    
Loop time of 304.192 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.498 hours/ns, 3.287 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 302.39     | 302.39     | 302.39     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28443    | 0.28443    | 0.28443    |   0.0 |  0.09
Output  | 0.00029351 | 0.00029351 | 0.00029351 |   0.0 |  0.00
Modify  | 1.349      | 1.349      | 1.349      |   0.0 |  0.44
Other   |            | 0.1662     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:   1.0131e+06 ave  1.0131e+06 max  1.0131e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013100
Ave neighs/atom = 126.6375
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 = 333.272334501874, Press = -7.59621274435927
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -58273.979     -58273.979     -58613.519     -58613.519      328.39043      328.39043      45314.981      45314.981      224.76285      224.76285    
     16000  -58265.739     -58265.739     -58611.738     -58611.738      334.63717      334.63717      45310.796      45310.796      992.78906      992.78906    
Loop time of 304.475 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.576 hours/ns, 3.284 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 302.68     | 302.68     | 302.68     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28361    | 0.28361    | 0.28361    |   0.0 |  0.09
Output  | 0.00029367 | 0.00029367 | 0.00029367 |   0.0 |  0.00
Modify  | 1.342      | 1.342      | 1.342      |   0.0 |  0.44
Other   |            | 0.166      |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01445e+06 ave 1.01445e+06 max 1.01445e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014452
Ave neighs/atom = 126.8065
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 = 333.20610754284, Press = -0.497339149396754
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -58265.739     -58265.739     -58611.738     -58611.738      334.63717      334.63717      45310.796      45310.796      992.78906      992.78906    
     17000  -58261.096     -58261.096     -58609.563     -58609.563      337.02362      337.02362      45349.292      45349.292     -2636.7533     -2636.7533    
Loop time of 304.818 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.283 ns/day, 84.672 hours/ns, 3.281 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 303.01     | 303.01     | 303.01     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28807    | 0.28807    | 0.28807    |   0.0 |  0.09
Output  | 0.00024383 | 0.00024383 | 0.00024383 |   0.0 |  0.00
Modify  | 1.3561     | 1.3561     | 1.3561     |   0.0 |  0.44
Other   |            | 0.1674     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01452e+06 ave 1.01452e+06 max 1.01452e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014524
Ave neighs/atom = 126.8155
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 = 333.081974327789, Press = -4.36441653937808
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -58261.096     -58261.096     -58609.563     -58609.563      337.02362      337.02362      45349.292      45349.292     -2636.7533     -2636.7533    
     18000  -58265.525     -58265.525     -58606.942     -58606.942      330.20585      330.20585      45278.588      45278.588      4212.6656      4212.6656    
Loop time of 304.318 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.533 hours/ns, 3.286 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 302.51     | 302.51     | 302.51     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28818    | 0.28818    | 0.28818    |   0.0 |  0.09
Output  | 0.00024143 | 0.00024143 | 0.00024143 |   0.0 |  0.00
Modify  | 1.3499     | 1.3499     | 1.3499     |   0.0 |  0.44
Other   |            | 0.1677     |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01333e+06 ave 1.01333e+06 max 1.01333e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013326
Ave neighs/atom = 126.66575
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 = 333.105472916735, Press = -8.18982429637907
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -58265.525     -58265.525     -58606.942     -58606.942      330.20585      330.20585      45278.588      45278.588      4212.6656      4212.6656    
     19000  -58266.462     -58266.462     -58607.683     -58607.683      330.01597      330.01597      45326.14       45326.14      -446.64953     -446.64953    
Loop time of 313.037 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.276 ns/day, 86.955 hours/ns, 3.195 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 311.17     | 311.17     | 311.17     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29327    | 0.29327    | 0.29327    |   0.0 |  0.09
Output  | 0.000245   | 0.000245   | 0.000245   |   0.0 |  0.00
Modify  | 1.3977     | 1.3977     | 1.3977     |   0.0 |  0.45
Other   |            | 0.1724     |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01636e+06 ave 1.01636e+06 max 1.01636e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1016358
Ave neighs/atom = 127.04475
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 = 333.222532961943, Press = 4.93769302956486
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -58266.462     -58266.462     -58607.683     -58607.683      330.01597      330.01597      45326.14       45326.14      -446.64953     -446.64953    
     20000  -58262.372     -58262.372     -58609.835     -58609.835      336.05354      336.05354      45338.552      45338.552     -1617.3309     -1617.3309    
Loop time of 335.216 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.258 ns/day, 93.116 hours/ns, 2.983 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 333.2      | 333.2      | 333.2      |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30829    | 0.30829    | 0.30829    |   0.0 |  0.09
Output  | 0.00025359 | 0.00025359 | 0.00025359 |   0.0 |  0.00
Modify  | 1.5294     | 1.5294     | 1.5294     |   0.0 |  0.46
Other   |            | 0.1808     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01441e+06 ave 1.01441e+06 max 1.01441e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014410
Ave neighs/atom = 126.80125
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 = 333.276288251922, Press = -5.87721151263301
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -58262.372     -58262.372     -58609.835     -58609.835      336.05354      336.05354      45338.552      45338.552     -1617.3309     -1617.3309    
     21000  -58270.77      -58270.77      -58610.248     -58610.248      328.3299       328.3299       45297.672      45297.672      2220.6148      2220.6148    
Loop time of 304.503 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.584 hours/ns, 3.284 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 302.7      | 302.7      | 302.7      |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28577    | 0.28577    | 0.28577    |   0.0 |  0.09
Output  | 0.0003028  | 0.0003028  | 0.0003028  |   0.0 |  0.00
Modify  | 1.3509     | 1.3509     | 1.3509     |   0.0 |  0.44
Other   |            | 0.1671     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01381e+06 ave 1.01381e+06 max 1.01381e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013806
Ave neighs/atom = 126.72575
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 = 333.30438413997, Press = -0.674164899882495
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -58270.77      -58270.77      -58610.248     -58610.248      328.3299       328.3299       45297.672      45297.672      2220.6148      2220.6148    
     22000  -58264.329     -58264.329     -58609.27      -58609.27       333.61402      333.61402      45347.119      45347.119     -2398.6534     -2398.6534    
Loop time of 304.38 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.550 hours/ns, 3.285 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 302.58     | 302.58     | 302.58     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28481    | 0.28481    | 0.28481    |   0.0 |  0.09
Output  | 0.0002414  | 0.0002414  | 0.0002414  |   0.0 |  0.00
Modify  | 1.3454     | 1.3454     | 1.3454     |   0.0 |  0.44
Other   |            | 0.1673     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01545e+06 ave 1.01545e+06 max 1.01545e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015452
Ave neighs/atom = 126.9315
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 = 333.277102584513, Press = -1.30543414263792
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -58264.329     -58264.329     -58609.27      -58609.27       333.61402      333.61402      45347.119      45347.119     -2398.6534     -2398.6534    
     23000  -58264.75      -58264.75      -58610.983     -58610.983      334.86371      334.86371      45307.828      45307.828      1240.6074      1240.6074    
Loop time of 318.043 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.272 ns/day, 88.345 hours/ns, 3.144 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 316.15     | 316.15     | 316.15     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29474    | 0.29474    | 0.29474    |   0.0 |  0.09
Output  | 0.00024513 | 0.00024513 | 0.00024513 |   0.0 |  0.00
Modify  | 1.426      | 1.426      | 1.426      |   0.0 |  0.45
Other   |            | 0.1727     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01268e+06 ave 1.01268e+06 max 1.01268e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012676
Ave neighs/atom = 126.5845
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 = 333.182124022113, Press = -5.73926683725039
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -58264.75      -58264.75      -58610.983     -58610.983      334.86371      334.86371      45307.828      45307.828      1240.6074      1240.6074    
     24000  -58270.418     -58270.418     -58612.237     -58612.237      330.59472      330.59472      45302.101      45302.101      1621.0361      1621.0361    
Loop time of 359.916 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.240 ns/day, 99.977 hours/ns, 2.778 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 357.74     | 357.74     | 357.74     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32116    | 0.32116    | 0.32116    |   0.0 |  0.09
Output  | 0.00031693 | 0.00031693 | 0.00031693 |   0.0 |  0.00
Modify  | 1.6608     | 1.6608     | 1.6608     |   0.0 |  0.46
Other   |            | 0.19       |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01483e+06 ave 1.01483e+06 max 1.01483e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014830
Ave neighs/atom = 126.85375
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 = 333.13715141706, Press = 6.90231900390065
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -58270.418     -58270.418     -58612.237     -58612.237      330.59472      330.59472      45302.101      45302.101      1621.0361      1621.0361    
     25000  -58264.753     -58264.753     -58607.967     -58607.967      331.94417      331.94417      45356.417      45356.417     -3228.6881     -3228.6881    
Loop time of 330.142 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.262 ns/day, 91.706 hours/ns, 3.029 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    | 328.16     | 328.16     | 328.16     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30405    | 0.30405    | 0.30405    |   0.0 |  0.09
Output  | 0.00024482 | 0.00024482 | 0.00024482 |   0.0 |  0.00
Modify  | 1.5015     | 1.5015     | 1.5015     |   0.0 |  0.45
Other   |            | 0.1774     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01518e+06 ave 1.01518e+06 max 1.01518e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015184
Ave neighs/atom = 126.898
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 = 333.128906741056, Press = -4.78225089287292
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -58264.753     -58264.753     -58607.967     -58607.967      331.94417      331.94417      45356.417      45356.417     -3228.6881     -3228.6881    
     26000  -58255.493     -58255.493     -58605.844     -58605.844      338.84648      338.84648      45306.165      45306.165      1892.9904      1892.9904    
Loop time of 325.175 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.266 ns/day, 90.327 hours/ns, 3.075 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    | 323.25     | 323.25     | 323.25     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29889    | 0.29889    | 0.29889    |   0.0 |  0.09
Output  | 0.00024006 | 0.00024006 | 0.00024006 |   0.0 |  0.00
Modify  | 1.4542     | 1.4542     | 1.4542     |   0.0 |  0.45
Other   |            | 0.1745     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01244e+06 ave 1.01244e+06 max 1.01244e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012442
Ave neighs/atom = 126.55525
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 = 333.15873557991, Press = -1.28273499881037
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -58255.493     -58255.493     -58605.844     -58605.844      338.84648      338.84648      45306.165      45306.165      1892.9904      1892.9904    
     27000  -58266.904     -58266.904     -58614.672     -58614.672      336.34798      336.34798      45333.6        45333.6       -1517.7471     -1517.7471    
Loop time of 336.672 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.257 ns/day, 93.520 hours/ns, 2.970 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 334.63     | 334.63     | 334.63     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31147    | 0.31147    | 0.31147    |   0.0 |  0.09
Output  | 0.00035372 | 0.00035372 | 0.00035372 |   0.0 |  0.00
Modify  | 1.546      | 1.546      | 1.546      |   0.0 |  0.46
Other   |            | 0.1824     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01553e+06 ave 1.01553e+06 max 1.01553e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015528
Ave neighs/atom = 126.941
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 = 333.21456692564, Press = -0.317552236155219
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -58266.904     -58266.904     -58614.672     -58614.672      336.34798      336.34798      45333.6        45333.6       -1517.7471     -1517.7471    
     28000  -58266.334     -58266.334     -58608.452     -58608.452      330.88352      330.88352      45317.247      45317.247      353.41821      353.41821    
Loop time of 360.456 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.240 ns/day, 100.127 hours/ns, 2.774 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 358.22     | 358.22     | 358.22     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.33152    | 0.33152    | 0.33152    |   0.0 |  0.09
Output  | 0.00033534 | 0.00033534 | 0.00033534 |   0.0 |  0.00
Modify  | 1.7077     | 1.7077     | 1.7077     |   0.0 |  0.47
Other   |            | 0.1971     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01378e+06 ave 1.01378e+06 max 1.01378e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1013776
Ave neighs/atom = 126.722
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 = 333.266626276077, Press = -4.19136520216369
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -58266.334     -58266.334     -58608.452     -58608.452      330.88352      330.88352      45317.247      45317.247      353.41821      353.41821    
     29000  -58261.799     -58261.799     -58612.063     -58612.063      338.76188      338.76188      45292.447      45292.447      2786.9716      2786.9716    
Loop time of 343.625 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.251 ns/day, 95.452 hours/ns, 2.910 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 341.57     | 341.57     | 341.57     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30889    | 0.30889    | 0.30889    |   0.0 |  0.09
Output  | 0.00028778 | 0.00028778 | 0.00028778 |   0.0 |  0.00
Modify  | 1.5616     | 1.5616     | 1.5616     |   0.0 |  0.45
Other   |            | 0.1846     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01487e+06 ave 1.01487e+06 max 1.01487e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014872
Ave neighs/atom = 126.859
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 = 333.239198306149, Press = 3.15205974037722
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -58261.799     -58261.799     -58612.063     -58612.063      338.76188      338.76188      45292.447      45292.447      2786.9716      2786.9716    
     30000  -58268.618     -58268.618     -58610.56      -58610.56       330.71314      330.71314      45360.807      45360.807     -3913.9234     -3913.9234    
Loop time of 321.634 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.269 ns/day, 89.343 hours/ns, 3.109 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    | 319.68     | 319.68     | 319.68     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29845    | 0.29845    | 0.29845    |   0.0 |  0.09
Output  | 0.0002397  | 0.0002397  | 0.0002397  |   0.0 |  0.00
Modify  | 1.4795     | 1.4795     | 1.4795     |   0.0 |  0.46
Other   |            | 0.1759     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:   1.0158e+06 ave  1.0158e+06 max  1.0158e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015798
Ave neighs/atom = 126.97475
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 = 333.175099562018, Press = -2.19691835350434
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -58268.618     -58268.618     -58610.56      -58610.56       330.71314      330.71314      45360.807      45360.807     -3913.9234     -3913.9234    
     31000  -58267.832     -58267.832     -58610.09      -58610.09       331.01944      331.01944      45303.384      45303.384      1698.2468      1698.2468    
Loop time of 302.712 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.285 ns/day, 84.087 hours/ns, 3.303 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 300.92     | 300.92     | 300.92     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28426    | 0.28426    | 0.28426    |   0.0 |  0.09
Output  | 0.00024213 | 0.00024213 | 0.00024213 |   0.0 |  0.00
Modify  | 1.3438     | 1.3438     | 1.3438     |   0.0 |  0.44
Other   |            | 0.1673     |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01224e+06 ave 1.01224e+06 max 1.01224e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012240
Ave neighs/atom = 126.53
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 = 333.146274863671, Press = -1.91450883954019
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -58267.832     -58267.832     -58610.09      -58610.09       331.01944      331.01944      45303.384      45303.384      1698.2468      1698.2468    
     32000  -58261.028     -58261.028     -58608.242     -58608.242      335.81212      335.81212      45327.756      45327.756     -509.12956     -509.12956    
Loop time of 303.927 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.424 hours/ns, 3.290 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 302.13     | 302.13     | 302.13     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28616    | 0.28616    | 0.28616    |   0.0 |  0.09
Output  | 0.00024005 | 0.00024005 | 0.00024005 |   0.0 |  0.00
Modify  | 1.3479     | 1.3479     | 1.3479     |   0.0 |  0.44
Other   |            | 0.1659     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01561e+06 ave 1.01561e+06 max 1.01561e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015610
Ave neighs/atom = 126.95125
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 = 333.133329908629, Press = 0.288658721467686
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -58261.028     -58261.028     -58608.242     -58608.242      335.81212      335.81212      45327.756      45327.756     -509.12956     -509.12956    
     33000  -58261.182     -58261.182     -58608.626     -58608.626      336.03493      336.03493      45330.233      45330.233     -699.83699     -699.83699    
Loop time of 335.909 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.257 ns/day, 93.308 hours/ns, 2.977 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    | 333.89     | 333.89     | 333.89     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30411    | 0.30411    | 0.30411    |   0.0 |  0.09
Output  | 0.00028213 | 0.00028213 | 0.00028213 |   0.0 |  0.00
Modify  | 1.5324     | 1.5324     | 1.5324     |   0.0 |  0.46
Other   |            | 0.1803     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01426e+06 ave 1.01426e+06 max 1.01426e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014256
Ave neighs/atom = 126.782
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 = 333.14632319072, Press = -2.95859429509991
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -58261.182     -58261.182     -58608.626     -58608.626      336.03493      336.03493      45330.233      45330.233     -699.83699     -699.83699    
     34000  -58266.773     -58266.773     -58611.664     -58611.664      333.56574      333.56574      45294.318      45294.318      2512.9596      2512.9596    
Loop time of 350.695 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.246 ns/day, 97.415 hours/ns, 2.851 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 348.55     | 348.55     | 348.55     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31859    | 0.31859    | 0.31859    |   0.0 |  0.09
Output  | 0.00024001 | 0.00024001 | 0.00024001 |   0.0 |  0.00
Modify  | 1.6352     | 1.6352     | 1.6352     |   0.0 |  0.47
Other   |            | 0.1898     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01425e+06 ave 1.01425e+06 max 1.01425e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1014250
Ave neighs/atom = 126.78125
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 = 333.200400444072, Press = 0.641513460335018
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -58266.773     -58266.773     -58611.664     -58611.664      333.56574      333.56574      45294.318      45294.318      2512.9596      2512.9596    
     35000  -58258.109     -58258.109     -58603.84      -58603.84       334.37828      334.37828      45374.993      45374.993     -4611.7492     -4611.7492    
Loop time of 353.265 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.245 ns/day, 98.129 hours/ns, 2.831 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 351.12     | 351.12     | 351.12     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31584    | 0.31584    | 0.31584    |   0.0 |  0.09
Output  | 0.0002416  | 0.0002416  | 0.0002416  |   0.0 |  0.00
Modify  | 1.6395     | 1.6395     | 1.6395     |   0.0 |  0.46
Other   |            | 0.1899     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01557e+06 ave 1.01557e+06 max 1.01557e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015574
Ave neighs/atom = 126.94675
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 = 333.233602779251, Press = -1.06061363102149
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -58258.109     -58258.109     -58603.84      -58603.84       334.37828      334.37828      45374.993      45374.993     -4611.7492     -4611.7492    
     36000  -58262.544     -58262.544     -58608.64      -58608.64       334.73116      334.73116      45299.523      45299.523      2294.6068      2294.6068    
Loop time of 318.627 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.271 ns/day, 88.508 hours/ns, 3.138 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    | 316.72     | 316.72     | 316.72     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29568    | 0.29568    | 0.29568    |   0.0 |  0.09
Output  | 0.00031366 | 0.00031366 | 0.00031366 |   0.0 |  0.00
Modify  | 1.4354     | 1.4354     | 1.4354     |   0.0 |  0.45
Other   |            | 0.1732     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01205e+06 ave 1.01205e+06 max 1.01205e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1012050
Ave neighs/atom = 126.50625
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 = 333.21373904694, Press = -2.8666075109927
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 = 5.6
  ghost atom cutoff = 5.6
  binsize = 2.8, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.14 | 10.14 | 10.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -58262.544     -58262.544     -58608.64      -58608.64       334.73116      334.73116      45299.523      45299.523      2294.6068      2294.6068    
     37000  -58272.247     -58272.247     -58610.834     -58610.834      327.46906      327.46906      45319.01       45319.01       17.215095      17.215095    
Loop time of 359.875 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.240 ns/day, 99.965 hours/ns, 2.779 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 357.61     | 357.61     | 357.61     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32837    | 0.32837    | 0.32837    |   0.0 |  0.09
Output  | 0.00028835 | 0.00028835 | 0.00028835 |   0.0 |  0.00
Modify  | 1.7385     | 1.7385     | 1.7385     |   0.0 |  0.48
Other   |            | 0.1984     |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          10629 ave       10629 max       10629 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:  1.01574e+06 ave 1.01574e+06 max 1.01574e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1015742
Ave neighs/atom = 126.96775
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
45321.6156698347

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0