# 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 3.566999986767769*${_u_distance}
variable latticeconst_converted equal 3.566999986767769*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.56699998676777
Lattice spacing in x,y,z = 3.567 3.567 3.567
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.67 35.67 35.67)
  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 (35.67 35.67 35.67)
  create_atoms CPU = 0.002 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_LiyanageKimHouze_2014_FeC__MO_075279800195_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 45384.6847579196    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45384.6847579196/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45384.6847579196/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45384.6847579196/(1*1*${_u_distance})
variable      V0_metal equal 45384.6847579196/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45384.6847579196*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45384.6847579196 Angstroms^3

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_075279800195_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -58656.897     -58656.897     -58960         -58960          293.15         293.15         45384.685      45384.685      7133.4754      7133.4754    
      1000  -58318.013     -58318.013     -58629.795     -58629.795      301.54401      301.54401      45748.832      45748.832      2167.1699      2167.1699    
Loop time of 98.5323 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.877 ns/day, 27.370 hours/ns, 10.149 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 98.198     | 98.198     | 98.198     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051396   | 0.051396   | 0.051396   |   0.0 |  0.05
Output  | 0.00025782 | 0.00025782 | 0.00025782 |   0.0 |  0.00
Modify  | 0.25193    | 0.25193    | 0.25193    |   0.0 |  0.26
Other   |            | 0.03061    |            |       |  0.03

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

Total # of neighbors = 1520000
Ave neighs/atom = 190
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -58318.013     -58318.013     -58629.795     -58629.795      301.54401      301.54401      45748.832      45748.832      2167.1699      2167.1699    
      2000  -58350.918     -58350.918     -58654.881     -58654.881      293.98258      293.98258      45758.59       45758.59      -1014.7159     -1014.7159    
Loop time of 120.846 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.715 ns/day, 33.568 hours/ns, 8.275 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.52     | 120.52     | 120.52     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050527   | 0.050527   | 0.050527   |   0.0 |  0.04
Output  | 0.00013749 | 0.00013749 | 0.00013749 |   0.0 |  0.00
Modify  | 0.2493     | 0.2493     | 0.2493     |   0.0 |  0.21
Other   |            | 0.02986    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51969e+06 ave 1.51969e+06 max 1.51969e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519688
Ave neighs/atom = 189.961
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -58350.918     -58350.918     -58654.881     -58654.881      293.98258      293.98258      45758.59       45758.59      -1014.7159     -1014.7159    
      3000  -58335.133     -58335.133     -58638.674     -58638.674      293.57408      293.57408      45772.308      45772.308     -1040.3354     -1040.3354    
Loop time of 120.848 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.715 ns/day, 33.569 hours/ns, 8.275 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.52     | 120.52     | 120.52     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050536   | 0.050536   | 0.050536   |   0.0 |  0.04
Output  | 0.00013486 | 0.00013486 | 0.00013486 |   0.0 |  0.00
Modify  | 0.24909    | 0.24909    | 0.24909    |   0.0 |  0.21
Other   |            | 0.02964    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519752
Ave neighs/atom = 189.969
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -58335.133     -58335.133     -58638.674     -58638.674      293.57408      293.57408      45772.308      45772.308     -1040.3354     -1040.3354    
      4000  -58341.261     -58341.261     -58641.139     -58641.139      290.03053      290.03053      45764.138      45764.138     -457.91426     -457.91426    
Loop time of 120.868 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.715 ns/day, 33.574 hours/ns, 8.273 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.54     | 120.54     | 120.54     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050459   | 0.050459   | 0.050459   |   0.0 |  0.04
Output  | 0.00014196 | 0.00014196 | 0.00014196 |   0.0 |  0.00
Modify  | 0.24971    | 0.24971    | 0.24971    |   0.0 |  0.21
Other   |            | 0.02951    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51951e+06 ave 1.51951e+06 max 1.51951e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519514
Ave neighs/atom = 189.93925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -58341.261     -58341.261     -58641.139     -58641.139      290.03053      290.03053      45764.138      45764.138     -457.91426     -457.91426    
      5000  -58342.898     -58342.898     -58646.828     -58646.828      293.94955      293.94955      45748.26       45748.26       554.71161      554.71161    
Loop time of 120.818 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.715 ns/day, 33.561 hours/ns, 8.277 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.49     | 120.49     | 120.49     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050434   | 0.050434   | 0.050434   |   0.0 |  0.04
Output  | 0.00010381 | 0.00010381 | 0.00010381 |   0.0 |  0.00
Modify  | 0.25028    | 0.25028    | 0.25028    |   0.0 |  0.21
Other   |            | 0.02955    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51959e+06 ave 1.51959e+06 max 1.51959e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519588
Ave neighs/atom = 189.9485
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.381404489027, Press = 439.562334438885
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -58342.898     -58342.898     -58646.828     -58646.828      293.94955      293.94955      45748.26       45748.26       554.71161      554.71161    
      6000  -58335.791     -58335.791     -58638.272     -58638.272      292.54846      292.54846      45727.81       45727.81       3321.3098      3321.3098    
Loop time of 120.808 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.715 ns/day, 33.558 hours/ns, 8.278 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    | 120.47     | 120.47     | 120.47     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050528   | 0.050528   | 0.050528   |   0.0 |  0.04
Output  | 0.00010244 | 0.00010244 | 0.00010244 |   0.0 |  0.00
Modify  | 0.26023    | 0.26023    | 0.26023    |   0.0 |  0.22
Other   |            | 0.02949    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51969e+06 ave 1.51969e+06 max 1.51969e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519694
Ave neighs/atom = 189.96175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.754388373773, Press = 25.0539467678911
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -58335.791     -58335.791     -58638.272     -58638.272      292.54846      292.54846      45727.81       45727.81       3321.3098      3321.3098    
      7000  -58345.787     -58345.787     -58644.832     -58644.832      289.22528      289.22528      45721.92       45721.92       3127.4431      3127.4431    
Loop time of 120.666 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.716 ns/day, 33.518 hours/ns, 8.287 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    | 120.33     | 120.33     | 120.33     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050493   | 0.050493   | 0.050493   |   0.0 |  0.04
Output  | 0.00010215 | 0.00010215 | 0.00010215 |   0.0 |  0.00
Modify  | 0.25934    | 0.25934    | 0.25934    |   0.0 |  0.21
Other   |            | 0.02941    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51965e+06 ave 1.51965e+06 max 1.51965e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519650
Ave neighs/atom = 189.95625
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.047730501712, Press = -29.1764974826258
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -58345.787     -58345.787     -58644.832     -58644.832      289.22528      289.22528      45721.92       45721.92       3127.4431      3127.4431    
      8000  -58335.182     -58335.182     -58635.547     -58635.547      290.50181      290.50181      45769.882      45769.882     -620.94475     -620.94475    
Loop time of 120.801 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.715 ns/day, 33.556 hours/ns, 8.278 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    | 120.46     | 120.46     | 120.46     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050854   | 0.050854   | 0.050854   |   0.0 |  0.04
Output  | 0.00010252 | 0.00010252 | 0.00010252 |   0.0 |  0.00
Modify  | 0.25994    | 0.25994    | 0.25994    |   0.0 |  0.22
Other   |            | 0.02972    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51963e+06 ave 1.51963e+06 max 1.51963e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519630
Ave neighs/atom = 189.95375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.071713772707, Press = -20.9082772848728
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -58335.182     -58335.182     -58635.547     -58635.547      290.50181      290.50181      45769.882      45769.882     -620.94475     -620.94475    
      9000  -58344.123     -58344.123     -58646.09      -58646.09       292.05105      292.05105      45773.117      45773.117     -1805.5233     -1805.5233    
Loop time of 120.792 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.715 ns/day, 33.553 hours/ns, 8.279 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    | 120.45     | 120.45     | 120.45     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051195   | 0.051195   | 0.051195   |   0.0 |  0.04
Output  | 0.00010101 | 0.00010101 | 0.00010101 |   0.0 |  0.00
Modify  | 0.25992    | 0.25992    | 0.25992    |   0.0 |  0.22
Other   |            | 0.0303     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51944e+06 ave 1.51944e+06 max 1.51944e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519436
Ave neighs/atom = 189.9295
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.04786778339, Press = -1.81377209688135
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -58344.123     -58344.123     -58646.09      -58646.09       292.05105      292.05105      45773.117      45773.117     -1805.5233     -1805.5233    
     10000  -58339.889     -58339.889     -58644.604     -58644.604      294.70854      294.70854      45768.822      45768.822     -1233.5067     -1233.5067    
Loop time of 120.79 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.715 ns/day, 33.553 hours/ns, 8.279 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    | 120.45     | 120.45     | 120.45     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05063    | 0.05063    | 0.05063    |   0.0 |  0.04
Output  | 9.8505e-05 | 9.8505e-05 | 9.8505e-05 |   0.0 |  0.00
Modify  | 0.25994    | 0.25994    | 0.25994    |   0.0 |  0.22
Other   |            | 0.03003    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51953e+06 ave 1.51953e+06 max 1.51953e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519530
Ave neighs/atom = 189.94125
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.140705930692, Press = 4.87071988257249
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -58339.889     -58339.889     -58644.604     -58644.604      294.70854      294.70854      45768.822      45768.822     -1233.5067     -1233.5067    
     11000  -58333.243     -58333.243     -58641.073     -58641.073      297.72247      297.72247      45760.452      45760.452      123.92015      123.92015    
Loop time of 120.784 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.715 ns/day, 33.551 hours/ns, 8.279 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    | 120.44     | 120.44     | 120.44     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050605   | 0.050605   | 0.050605   |   0.0 |  0.04
Output  | 0.00010313 | 0.00010313 | 0.00010313 |   0.0 |  0.00
Modify  | 0.26002    | 0.26002    | 0.26002    |   0.0 |  0.22
Other   |            | 0.02997    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51951e+06 ave 1.51951e+06 max 1.51951e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519508
Ave neighs/atom = 189.9385
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.178790764951, Press = 6.78717946839632
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -58333.243     -58333.243     -58641.073     -58641.073      297.72247      297.72247      45760.452      45760.452      123.92015      123.92015    
     12000  -58341.553     -58341.553     -58645.856     -58645.856      294.31093      294.31093      45712.279      45712.279      4177.26        4177.26      
Loop time of 120.792 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.715 ns/day, 33.553 hours/ns, 8.279 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    | 120.45     | 120.45     | 120.45     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050309   | 0.050309   | 0.050309   |   0.0 |  0.04
Output  | 0.00011022 | 0.00011022 | 0.00011022 |   0.0 |  0.00
Modify  | 0.26003    | 0.26003    | 0.26003    |   0.0 |  0.22
Other   |            | 0.02997    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51961e+06 ave 1.51961e+06 max 1.51961e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519612
Ave neighs/atom = 189.9515
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.342970554949, Press = 9.31650381937145
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -58341.553     -58341.553     -58645.856     -58645.856      294.31093      294.31093      45712.279      45712.279      4177.26        4177.26      
     13000  -58330.275     -58330.275     -58639.212     -58639.212      298.79224      298.79224      45726.818      45726.818      3483.8962      3483.8962    
Loop time of 120.672 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.716 ns/day, 33.520 hours/ns, 8.287 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    | 120.33     | 120.33     | 120.33     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050463   | 0.050463   | 0.050463   |   0.0 |  0.04
Output  | 0.00010378 | 0.00010378 | 0.00010378 |   0.0 |  0.00
Modify  | 0.26017    | 0.26017    | 0.26017    |   0.0 |  0.22
Other   |            | 0.02998    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51966e+06 ave 1.51966e+06 max 1.51966e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519656
Ave neighs/atom = 189.957
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.439987423726, Press = -4.54461410342529
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -58330.275     -58330.275     -58639.212     -58639.212      298.79224      298.79224      45726.818      45726.818      3483.8962      3483.8962    
     14000  -58340.175     -58340.175     -58647.836     -58647.836      297.55781      297.55781      45757.227      45757.227     -336.46744     -336.46744    
Loop time of 120.486 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.717 ns/day, 33.468 hours/ns, 8.300 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    | 120.14     | 120.14     | 120.14     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051123   | 0.051123   | 0.051123   |   0.0 |  0.04
Output  | 9.9727e-05 | 9.9727e-05 | 9.9727e-05 |   0.0 |  0.00
Modify  | 0.26002    | 0.26002    | 0.26002    |   0.0 |  0.22
Other   |            | 0.02989    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51962e+06 ave 1.51962e+06 max 1.51962e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519622
Ave neighs/atom = 189.95275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.46488338527, Press = -5.30064813854703
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -58340.175     -58340.175     -58647.836     -58647.836      297.55781      297.55781      45757.227      45757.227     -336.46744     -336.46744    
     15000  -58343.121     -58343.121     -58645.208     -58645.208      292.1679       292.1679       45771.643      45771.643     -1653.8812     -1653.8812    
Loop time of 120.64 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.716 ns/day, 33.511 hours/ns, 8.289 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    | 120.3      | 120.3      | 120.3      |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05077    | 0.05077    | 0.05077    |   0.0 |  0.04
Output  | 0.00010161 | 0.00010161 | 0.00010161 |   0.0 |  0.00
Modify  | 0.25977    | 0.25977    | 0.25977    |   0.0 |  0.22
Other   |            | 0.02955    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51964e+06 ave 1.51964e+06 max 1.51964e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519644
Ave neighs/atom = 189.9555
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.438251766624, Press = -2.37617847248927
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -58343.121     -58343.121     -58645.208     -58645.208      292.1679       292.1679       45771.643      45771.643     -1653.8812     -1653.8812    
     16000  -58337.959     -58337.959     -58637.952     -58637.952      290.1419       290.1419       45777.947      45777.947     -1481.8694     -1481.8694    
Loop time of 120.566 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.717 ns/day, 33.490 hours/ns, 8.294 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    | 120.23     | 120.23     | 120.23     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050661   | 0.050661   | 0.050661   |   0.0 |  0.04
Output  | 0.00010395 | 0.00010395 | 0.00010395 |   0.0 |  0.00
Modify  | 0.26011    | 0.26011    | 0.26011    |   0.0 |  0.22
Other   |            | 0.0298     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51957e+06 ave 1.51957e+06 max 1.51957e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519572
Ave neighs/atom = 189.9465
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.280460064134, Press = 1.25200962114246
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -58337.959     -58337.959     -58637.952     -58637.952      290.1419       290.1419       45777.947      45777.947     -1481.8694     -1481.8694    
     17000  -58345.773     -58345.773     -58646.909     -58646.909      291.24775      291.24775      45761.852      45761.852     -785.07404     -785.07404    
Loop time of 120.378 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.718 ns/day, 33.438 hours/ns, 8.307 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    | 120.04     | 120.04     | 120.04     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050414   | 0.050414   | 0.050414   |   0.0 |  0.04
Output  | 0.00010033 | 0.00010033 | 0.00010033 |   0.0 |  0.00
Modify  | 0.25957    | 0.25957    | 0.25957    |   0.0 |  0.22
Other   |            | 0.02985    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:   1.5195e+06 ave  1.5195e+06 max  1.5195e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519498
Ave neighs/atom = 189.93725
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.235816881368, Press = 9.24502124760102
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -58345.773     -58345.773     -58646.909     -58646.909      291.24775      291.24775      45761.852      45761.852     -785.07404     -785.07404    
     18000  -58343.323     -58343.323     -58643.963     -58643.963      290.76781      290.76781      45714.899      45714.899      3939.6287      3939.6287    
Loop time of 120.538 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.717 ns/day, 33.483 hours/ns, 8.296 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    | 120.2      | 120.2      | 120.2      |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050607   | 0.050607   | 0.050607   |   0.0 |  0.04
Output  | 0.00010073 | 0.00010073 | 0.00010073 |   0.0 |  0.00
Modify  | 0.25985    | 0.25985    | 0.25985    |   0.0 |  0.22
Other   |            | 0.02994    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51966e+06 ave 1.51966e+06 max 1.51966e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519662
Ave neighs/atom = 189.95775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.193716905526, Press = 6.92324907415244
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -58343.323     -58343.323     -58643.963     -58643.963      290.76781      290.76781      45714.899      45714.899      3939.6287      3939.6287    
     19000  -58342.19      -58342.19      -58647.241     -58647.241      295.0341       295.0341       45730.924      45730.924      2219.3067      2219.3067    
Loop time of 120.583 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.717 ns/day, 33.495 hours/ns, 8.293 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    | 120.24     | 120.24     | 120.24     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050667   | 0.050667   | 0.050667   |   0.0 |  0.04
Output  | 0.00014336 | 0.00014336 | 0.00014336 |   0.0 |  0.00
Modify  | 0.26089    | 0.26089    | 0.26089    |   0.0 |  0.22
Other   |            | 0.03001    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51973e+06 ave 1.51973e+06 max 1.51973e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519726
Ave neighs/atom = 189.96575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.260250147802, Press = -0.504642707810802
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -58342.19      -58342.19      -58647.241     -58647.241      295.0341       295.0341       45730.924      45730.924      2219.3067      2219.3067    
     20000  -58335.83      -58335.83      -58641.367     -58641.367      295.50397      295.50397      45753.981      45753.981      655.12572      655.12572    
Loop time of 120.685 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.716 ns/day, 33.524 hours/ns, 8.286 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    | 120.34     | 120.34     | 120.34     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051388   | 0.051388   | 0.051388   |   0.0 |  0.04
Output  | 0.00015592 | 0.00015592 | 0.00015592 |   0.0 |  0.00
Modify  | 0.26152    | 0.26152    | 0.26152    |   0.0 |  0.22
Other   |            | 0.03045    |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51967e+06 ave 1.51967e+06 max 1.51967e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519668
Ave neighs/atom = 189.9585
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.303155318294, Press = -2.67807044985942
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -58335.83      -58335.83      -58641.367     -58641.367      295.50397      295.50397      45753.981      45753.981      655.12572      655.12572    
     21000  -58343.369     -58343.369     -58645.634     -58645.634      292.33974      292.33974      45770.502      45770.502     -1468.9675     -1468.9675    
Loop time of 120.456 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.717 ns/day, 33.460 hours/ns, 8.302 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    | 120.11     | 120.11     | 120.11     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051448   | 0.051448   | 0.051448   |   0.0 |  0.04
Output  | 0.0001418  | 0.0001418  | 0.0001418  |   0.0 |  0.00
Modify  | 0.26094    | 0.26094    | 0.26094    |   0.0 |  0.22
Other   |            | 0.02998    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:   1.5196e+06 ave  1.5196e+06 max  1.5196e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519600
Ave neighs/atom = 189.95
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.283790050416, Press = -2.35078781304312
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -58343.369     -58343.369     -58645.634     -58645.634      292.33974      292.33974      45770.502      45770.502     -1468.9675     -1468.9675    
     22000  -58343.935     -58343.935     -58645.763     -58645.763      291.91677      291.91677      45796.283      45796.283     -3996.206      -3996.206     
Loop time of 120.58 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.717 ns/day, 33.494 hours/ns, 8.293 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    | 120.24     | 120.24     | 120.24     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051809   | 0.051809   | 0.051809   |   0.0 |  0.04
Output  | 9.9176e-05 | 9.9176e-05 | 9.9176e-05 |   0.0 |  0.00
Modify  | 0.26017    | 0.26017    | 0.26017    |   0.0 |  0.22
Other   |            | 0.02987    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51952e+06 ave 1.51952e+06 max 1.51952e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519516
Ave neighs/atom = 189.9395
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.251429831664, Press = 0.228063632467303
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -58343.935     -58343.935     -58645.763     -58645.763      291.91677      291.91677      45796.283      45796.283     -3996.206      -3996.206     
     23000  -58340.088     -58340.088     -58645.025     -58645.025      294.92378      294.92378      45780.25       45780.25      -2345.7841     -2345.7841    
Loop time of 120.542 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.717 ns/day, 33.484 hours/ns, 8.296 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    | 120.2      | 120.2      | 120.2      |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051068   | 0.051068   | 0.051068   |   0.0 |  0.04
Output  | 0.0001012  | 0.0001012  | 0.0001012  |   0.0 |  0.00
Modify  | 0.26048    | 0.26048    | 0.26048    |   0.0 |  0.22
Other   |            | 0.02995    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51946e+06 ave 1.51946e+06 max 1.51946e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519458
Ave neighs/atom = 189.93225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.163758150032, Press = 6.8915351768946
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -58340.088     -58340.088     -58645.025     -58645.025      294.92378      294.92378      45780.25       45780.25      -2345.7841     -2345.7841    
     24000  -58345.489     -58345.489     -58647.677     -58647.677      292.26522      292.26522      45737.257      45737.257      1458.0485      1458.0485    
Loop time of 120.55 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.717 ns/day, 33.486 hours/ns, 8.295 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    | 120.21     | 120.21     | 120.21     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051347   | 0.051347   | 0.051347   |   0.0 |  0.04
Output  | 0.0001006  | 0.0001006  | 0.0001006  |   0.0 |  0.00
Modify  | 0.26031    | 0.26031    | 0.26031    |   0.0 |  0.22
Other   |            | 0.02989    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51959e+06 ave 1.51959e+06 max 1.51959e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519592
Ave neighs/atom = 189.949
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.145565625624, Press = 3.13849216013935
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -58345.489     -58345.489     -58647.677     -58647.677      292.26522      292.26522      45737.257      45737.257      1458.0485      1458.0485    
     25000  -58340.073     -58340.073     -58640.28      -58640.28       290.34888      290.34888      45734.816      45734.816      2270.9577      2270.9577    
Loop time of 120.454 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.717 ns/day, 33.460 hours/ns, 8.302 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    | 120.11     | 120.11     | 120.11     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051487   | 0.051487   | 0.051487   |   0.0 |  0.04
Output  | 0.00010552 | 0.00010552 | 0.00010552 |   0.0 |  0.00
Modify  | 0.2604     | 0.2604     | 0.2604     |   0.0 |  0.22
Other   |            | 0.02976    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51963e+06 ave 1.51963e+06 max 1.51963e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519630
Ave neighs/atom = 189.95375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.073689496016, Press = 0.606357740271172
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -58340.073     -58340.073     -58640.28      -58640.28       290.34888      290.34888      45734.816      45734.816      2270.9577      2270.9577    
     26000  -58344.968     -58344.968     -58644.09      -58644.09       289.29998      289.29998      45743.334      45743.334      1174.7763      1174.7763    
Loop time of 120.538 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.717 ns/day, 33.483 hours/ns, 8.296 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    | 120.2      | 120.2      | 120.2      |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051312   | 0.051312   | 0.051312   |   0.0 |  0.04
Output  | 9.8856e-05 | 9.8856e-05 | 9.8856e-05 |   0.0 |  0.00
Modify  | 0.26068    | 0.26068    | 0.26068    |   0.0 |  0.22
Other   |            | 0.02962    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51948e+06 ave 1.51948e+06 max 1.51948e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519482
Ave neighs/atom = 189.93525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.072173541427, Press = -1.4778524810091
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -58344.968     -58344.968     -58644.09      -58644.09       289.29998      289.29998      45743.334      45743.334      1174.7763      1174.7763    
     27000  -58338.852     -58338.852     -58638.404     -58638.404      289.71573      289.71573      45773.004      45773.004     -1123.6382     -1123.6382    
Loop time of 120.607 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.716 ns/day, 33.502 hours/ns, 8.291 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    | 120.27     | 120.27     | 120.27     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051552   | 0.051552   | 0.051552   |   0.0 |  0.04
Output  | 9.9106e-05 | 9.9106e-05 | 9.9106e-05 |   0.0 |  0.00
Modify  | 0.26076    | 0.26076    | 0.26076    |   0.0 |  0.22
Other   |            | 0.02969    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51955e+06 ave 1.51955e+06 max 1.51955e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519546
Ave neighs/atom = 189.94325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.067379061487, Press = -2.71413291077028
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -58338.852     -58338.852     -58638.404     -58638.404      289.71573      289.71573      45773.004      45773.004     -1123.6382     -1123.6382    
     28000  -58348.201     -58348.201     -58646.511     -58646.511      288.51413      288.51413      45816.085      45816.085     -6103.6911     -6103.6911    
Loop time of 120.478 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.717 ns/day, 33.466 hours/ns, 8.300 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    | 120.14     | 120.14     | 120.14     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051311   | 0.051311   | 0.051311   |   0.0 |  0.04
Output  | 0.0001034  | 0.0001034  | 0.0001034  |   0.0 |  0.00
Modify  | 0.26021    | 0.26021    | 0.26021    |   0.0 |  0.22
Other   |            | 0.02979    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51949e+06 ave 1.51949e+06 max 1.51949e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519488
Ave neighs/atom = 189.936
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.023265891055, Press = -0.785541363856346
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -58348.201     -58348.201     -58646.511     -58646.511      288.51413      288.51413      45816.085      45816.085     -6103.6911     -6103.6911    
     29000  -58335.633     -58335.633     -58640.658     -58640.658      295.00817      295.00817      45779.295      45779.295     -1873.8764     -1873.8764    
Loop time of 120.651 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.716 ns/day, 33.514 hours/ns, 8.288 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    | 120.31     | 120.31     | 120.31     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051248   | 0.051248   | 0.051248   |   0.0 |  0.04
Output  | 9.8635e-05 | 9.8635e-05 | 9.8635e-05 |   0.0 |  0.00
Modify  | 0.26076    | 0.26076    | 0.26076    |   0.0 |  0.22
Other   |            | 0.0295     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:   1.5194e+06 ave  1.5194e+06 max  1.5194e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519402
Ave neighs/atom = 189.92525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.01534506311, Press = 2.65528994777448
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -58335.633     -58335.633     -58640.658     -58640.658      295.00817      295.00817      45779.295      45779.295     -1873.8764     -1873.8764    
     30000  -58342.101     -58342.101     -58642.858     -58642.858      290.88045      290.88045      45750.98       45750.98       611.83125      611.83125    
Loop time of 120.813 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.715 ns/day, 33.559 hours/ns, 8.277 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    | 120.47     | 120.47     | 120.47     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051781   | 0.051781   | 0.051781   |   0.0 |  0.04
Output  | 9.6291e-05 | 9.6291e-05 | 9.6291e-05 |   0.0 |  0.00
Modify  | 0.26045    | 0.26045    | 0.26045    |   0.0 |  0.22
Other   |            | 0.02941    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51947e+06 ave 1.51947e+06 max 1.51947e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519470
Ave neighs/atom = 189.93375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.053142749957, Press = 2.23339075563615
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -58342.101     -58342.101     -58642.858     -58642.858      290.88045      290.88045      45750.98       45750.98       611.83125      611.83125    
     31000  -58335.351     -58335.351     -58640.599     -58640.599      295.22396      295.22396      45739.831      45739.831      1883.3266      1883.3266    
Loop time of 121.495 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.711 ns/day, 33.749 hours/ns, 8.231 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    | 121.14     | 121.14     | 121.14     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053399   | 0.053399   | 0.053399   |   0.0 |  0.04
Output  | 0.00010087 | 0.00010087 | 0.00010087 |   0.0 |  0.00
Modify  | 0.26774    | 0.26774    | 0.26774    |   0.0 |  0.22
Other   |            | 0.03341    |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51959e+06 ave 1.51959e+06 max 1.51959e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519594
Ave neighs/atom = 189.94925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.092188001255, Press = 1.31275014324886
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -58335.351     -58335.351     -58640.599     -58640.599      295.22396      295.22396      45739.831      45739.831      1883.3266      1883.3266    
     32000  -58346.314     -58346.314     -58645.751     -58645.751      289.60419      289.60419      45728.528      45728.528      2584.2799      2584.2799    
Loop time of 121.88 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.709 ns/day, 33.856 hours/ns, 8.205 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.51     | 121.51     | 121.51     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056679   | 0.056679   | 0.056679   |   0.0 |  0.05
Output  | 9.9817e-05 | 9.9817e-05 | 9.9817e-05 |   0.0 |  0.00
Modify  | 0.27554    | 0.27554    | 0.27554    |   0.0 |  0.23
Other   |            | 0.03728    |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51961e+06 ave 1.51961e+06 max 1.51961e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519610
Ave neighs/atom = 189.95125
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 = 293.085277575989, Press = -0.771225676172728
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -58346.314     -58346.314     -58645.751     -58645.751      289.60419      289.60419      45728.528      45728.528      2584.2799      2584.2799    
     33000  -58338.53      -58338.53      -58641.67      -58641.67       293.18565      293.18565      45762.824      45762.824     -322.50539     -322.50539    
Loop time of 122.076 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.708 ns/day, 33.910 hours/ns, 8.192 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.7      | 121.7      | 121.7      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056591   | 0.056591   | 0.056591   |   0.0 |  0.05
Output  | 9.6581e-05 | 9.6581e-05 | 9.6581e-05 |   0.0 |  0.00
Modify  | 0.27653    | 0.27653    | 0.27653    |   0.0 |  0.23
Other   |            | 0.03834    |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51966e+06 ave 1.51966e+06 max 1.51966e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519660
Ave neighs/atom = 189.9575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.047879739634, Press = -3.68892162650676
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -58338.53      -58338.53      -58641.67      -58641.67       293.18565      293.18565      45762.824      45762.824     -322.50539     -322.50539    
     34000  -58341.084     -58341.084     -58640.694     -58640.694      289.77182      289.77182      45791.361      45791.361     -3086.4605     -3086.4605    
Loop time of 121.565 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.711 ns/day, 33.768 hours/ns, 8.226 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.21     | 121.21     | 121.21     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05382    | 0.05382    | 0.05382    |   0.0 |  0.04
Output  | 9.593e-05  | 9.593e-05  | 9.593e-05  |   0.0 |  0.00
Modify  | 0.2689     | 0.2689     | 0.2689     |   0.0 |  0.22
Other   |            | 0.03375    |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51966e+06 ave 1.51966e+06 max 1.51966e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519662
Ave neighs/atom = 189.95775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.032652390494, Press = -0.885009448383284
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -58341.084     -58341.084     -58640.694     -58640.694      289.77182      289.77182      45791.361      45791.361     -3086.4605     -3086.4605    
     35000  -58333.716     -58333.716     -58636.923     -58636.923      293.25043      293.25043      45775.032      45775.032     -1042.5388     -1042.5388    
Loop time of 122.274 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.707 ns/day, 33.965 hours/ns, 8.178 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.9      | 121.9      | 121.9      |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057213   | 0.057213   | 0.057213   |   0.0 |  0.05
Output  | 0.00010294 | 0.00010294 | 0.00010294 |   0.0 |  0.00
Modify  | 0.27713    | 0.27713    | 0.27713    |   0.0 |  0.23
Other   |            | 0.03866    |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51956e+06 ave 1.51956e+06 max 1.51956e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519564
Ave neighs/atom = 189.9455
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.081115422682, Press = 1.02738416551451
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -58333.716     -58333.716     -58636.923     -58636.923      293.25043      293.25043      45775.032      45775.032     -1042.5388     -1042.5388    
     36000  -58344.12      -58344.12      -58642.112     -58642.112      288.20699      288.20699      45756.615      45756.615      73.612297      73.612297    
Loop time of 122.024 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.708 ns/day, 33.895 hours/ns, 8.195 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    | 121.65     | 121.65     | 121.65     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05709    | 0.05709    | 0.05709    |   0.0 |  0.05
Output  | 8.0932e-05 | 8.0932e-05 | 8.0932e-05 |   0.0 |  0.00
Modify  | 0.27638    | 0.27638    | 0.27638    |   0.0 |  0.23
Other   |            | 0.03797    |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51957e+06 ave 1.51957e+06 max 1.51957e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519574
Ave neighs/atom = 189.94675
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 = 293.094397658933, Press = 1.70010721966071
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -58344.12      -58344.12      -58642.112     -58642.112      288.20699      288.20699      45756.615      45756.615      73.612297      73.612297    
     37000  -58343.321     -58343.321     -58648.573     -58648.573      295.22856      295.22856      45739.03       45739.03       1369.8188      1369.8188    
Loop time of 122.2 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.707 ns/day, 33.944 hours/ns, 8.183 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    | 121.82     | 121.82     | 121.82     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058201   | 0.058201   | 0.058201   |   0.0 |  0.05
Output  | 0.00010092 | 0.00010092 | 0.00010092 |   0.0 |  0.00
Modify  | 0.28257    | 0.28257    | 0.28257    |   0.0 |  0.23
Other   |            | 0.04263    |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51964e+06 ave 1.51964e+06 max 1.51964e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519644
Ave neighs/atom = 189.9555
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.100000616219, Press = 1.49298722149332
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -58343.321     -58343.321     -58648.573     -58648.573      295.22856      295.22856      45739.03       45739.03       1369.8188      1369.8188    
     38000  -58339.454     -58339.454     -58644.521     -58644.521      295.04976      295.04976      45715.865      45715.865      3859.567       3859.567     
Loop time of 122.886 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.703 ns/day, 34.135 hours/ns, 8.138 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    | 122.49     | 122.49     | 122.49     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057901   | 0.057901   | 0.057901   |   0.0 |  0.05
Output  | 0.0001848  | 0.0001848  | 0.0001848  |   0.0 |  0.00
Modify  | 0.28689    | 0.28689    | 0.28689    |   0.0 |  0.23
Other   |            | 0.04865    |            |       |  0.04

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51956e+06 ave 1.51956e+06 max 1.51956e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519564
Ave neighs/atom = 189.9455
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
45757.3264818761

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0