# 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 3.324999988079071*${_u_distance}
variable latticeconst_converted equal 3.324999988079071*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.32499998807907
Lattice spacing in x,y,z = 3.325 3.325 3.325
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.25 33.25 33.25)
  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 (33.25 33.25 33.25)
  create_atoms CPU = 0.001 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_NouranianTschoppGwaltney_2014_CH__MO_354152387712_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 36759.95272962    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36759.95272962/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36759.95272962/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36759.95272962/(1*1*${_u_distance})
variable      V0_metal equal 36759.95272962/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36759.95272962*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36759.95272962 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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_354152387712_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -58698.255     -58698.255     -58960         -58960          253.15         253.15         36759.953      36759.953      7605.4638      7605.4638    
      1000  -58428.577     -58428.577     -58699.38      -58699.38       261.91112      261.91112      37277.858      37277.858      1397.7911      1397.7911    
Loop time of 50.3727 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.715 ns/day, 13.992 hours/ns, 19.852 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    | 50.031     | 50.031     | 50.031     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047045   | 0.047045   | 0.047045   |   0.0 |  0.09
Output  | 0.00036997 | 0.00036997 | 0.00036997 |   0.0 |  0.00
Modify  | 0.25806    | 0.25806    | 0.25806    |   0.0 |  0.51
Other   |            | 0.0357     |            |       |  0.07

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

Total # of neighbors = 976000
Ave neighs/atom = 122
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -58428.577     -58428.577     -58699.38      -58699.38       261.91112      261.91112      37277.858      37277.858      1397.7911      1397.7911    
      2000  -58450.898     -58450.898     -58707.108     -58707.108      247.79741      247.79741      37265.287      37265.287      1339.4846      1339.4846    
Loop time of 50.3552 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.716 ns/day, 13.988 hours/ns, 19.859 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    | 50.039     | 50.039     | 50.039     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039628   | 0.039628   | 0.039628   |   0.0 |  0.08
Output  | 0.00011558 | 0.00011558 | 0.00011558 |   0.0 |  0.00
Modify  | 0.24784    | 0.24784    | 0.24784    |   0.0 |  0.49
Other   |            | 0.0291     |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9436 ave        9436 max        9436 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:       925966 ave      925966 max      925966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 925966
Ave neighs/atom = 115.74575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -58450.898     -58450.898     -58707.108     -58707.108      247.79741      247.79741      37265.287      37265.287      1339.4846      1339.4846    
      3000  -58445.905     -58445.905     -58704.844     -58704.844      250.43571      250.43571      37265.272      37265.272      939.08952      939.08952    
Loop time of 50.1523 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.723 ns/day, 13.931 hours/ns, 19.939 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    | 49.843     | 49.843     | 49.843     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038469   | 0.038469   | 0.038469   |   0.0 |  0.08
Output  | 0.0001868  | 0.0001868  | 0.0001868  |   0.0 |  0.00
Modify  | 0.24325    | 0.24325    | 0.24325    |   0.0 |  0.49
Other   |            | 0.02751    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9462 ave        9462 max        9462 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:       925948 ave      925948 max      925948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 925948
Ave neighs/atom = 115.7435
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -58445.905     -58445.905     -58704.844     -58704.844      250.43571      250.43571      37265.272      37265.272      939.08952      939.08952    
      4000  -58440.689     -58440.689     -58705.882     -58705.882      256.48506      256.48506      37261.656      37261.656      1473.3413      1473.3413    
Loop time of 50.3655 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.715 ns/day, 13.990 hours/ns, 19.855 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    | 50.056     | 50.056     | 50.056     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03864    | 0.03864    | 0.03864    |   0.0 |  0.08
Output  | 0.00011187 | 0.00011187 | 0.00011187 |   0.0 |  0.00
Modify  | 0.24378    | 0.24378    | 0.24378    |   0.0 |  0.48
Other   |            | 0.02736    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9500 ave        9500 max        9500 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:       926760 ave      926760 max      926760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926760
Ave neighs/atom = 115.845
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -58440.689     -58440.689     -58705.882     -58705.882      256.48506      256.48506      37261.656      37261.656      1473.3413      1473.3413    
      5000  -58450.562     -58450.562     -58711.143     -58711.143      252.0248       252.0248       37244.774      37244.774      2352.5167      2352.5167    
Loop time of 50.3268 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.717 ns/day, 13.980 hours/ns, 19.870 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.016     | 50.016     | 50.016     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038783   | 0.038783   | 0.038783   |   0.0 |  0.08
Output  | 8.1804e-05 | 8.1804e-05 | 8.1804e-05 |   0.0 |  0.00
Modify  | 0.24491    | 0.24491    | 0.24491    |   0.0 |  0.49
Other   |            | 0.0274     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9482 ave        9482 max        9482 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:       927502 ave      927502 max      927502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927502
Ave neighs/atom = 115.93775
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 = 250.216771400061, Press = -463.333029472982
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -58450.562     -58450.562     -58711.143     -58711.143      252.0248       252.0248       37244.774      37244.774      2352.5167      2352.5167    
      6000  -58440.677     -58440.677     -58701.989     -58701.989      252.73165      252.73165      37245.746      37245.746      3521.3251      3521.3251    
Loop time of 50.3938 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.714 ns/day, 13.998 hours/ns, 19.844 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.076     | 50.076     | 50.076     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038776   | 0.038776   | 0.038776   |   0.0 |  0.08
Output  | 8.2145e-05 | 8.2145e-05 | 8.2145e-05 |   0.0 |  0.00
Modify  | 0.25225    | 0.25225    | 0.25225    |   0.0 |  0.50
Other   |            | 0.02717    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9495 ave        9495 max        9495 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:       928338 ave      928338 max      928338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 928338
Ave neighs/atom = 116.04225
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 = 252.987501556873, Press = -31.2392503862437
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -58440.677     -58440.677     -58701.989     -58701.989      252.73165      252.73165      37245.746      37245.746      3521.3251      3521.3251    
      7000  -58446.756     -58446.756     -58708.19      -58708.19       252.84997      252.84997      37243.618      37243.618      2729.7748      2729.7748    
Loop time of 50.4142 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.714 ns/day, 14.004 hours/ns, 19.836 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.097     | 50.097     | 50.097     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038409   | 0.038409   | 0.038409   |   0.0 |  0.08
Output  | 5.4062e-05 | 5.4062e-05 | 5.4062e-05 |   0.0 |  0.00
Modify  | 0.25198    | 0.25198    | 0.25198    |   0.0 |  0.50
Other   |            | 0.02718    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9422 ave        9422 max        9422 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:       927552 ave      927552 max      927552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927552
Ave neighs/atom = 115.944
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 = 252.901206361651, Press = 6.47240095236437
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -58446.756     -58446.756     -58708.19      -58708.19       252.84997      252.84997      37243.618      37243.618      2729.7748      2729.7748    
      8000  -58446.083     -58446.083     -58704.58      -58704.58       250.00942      250.00942      37251.648      37251.648      2643.1313      2643.1313    
Loop time of 50.2971 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.718 ns/day, 13.971 hours/ns, 19.882 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.979     | 49.979     | 49.979     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03871    | 0.03871    | 0.03871    |   0.0 |  0.08
Output  | 9.2785e-05 | 9.2785e-05 | 9.2785e-05 |   0.0 |  0.00
Modify  | 0.25212    | 0.25212    | 0.25212    |   0.0 |  0.50
Other   |            | 0.0272     |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9487 ave        9487 max        9487 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:       927832 ave      927832 max      927832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927832
Ave neighs/atom = 115.979
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 = 253.111083773136, Press = 11.8421665182181
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -58446.083     -58446.083     -58704.58      -58704.58       250.00942      250.00942      37251.648      37251.648      2643.1313      2643.1313    
      9000  -58442.298     -58442.298     -58706.982     -58706.982      255.99202      255.99202      37271.189      37271.189      75.056718      75.056718    
Loop time of 50.3824 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.715 ns/day, 13.995 hours/ns, 19.848 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    | 50.065     | 50.065     | 50.065     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038592   | 0.038592   | 0.038592   |   0.0 |  0.08
Output  | 8.2295e-05 | 8.2295e-05 | 8.2295e-05 |   0.0 |  0.00
Modify  | 0.2517     | 0.2517     | 0.2517     |   0.0 |  0.50
Other   |            | 0.02724    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9484 ave        9484 max        9484 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:       927128 ave      927128 max      927128 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927128
Ave neighs/atom = 115.891
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 = 253.056573298202, Press = 5.41674858951328
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -58442.298     -58442.298     -58706.982     -58706.982      255.99202      255.99202      37271.189      37271.189      75.056718      75.056718    
     10000  -58449.181     -58449.181     -58709.525     -58709.525      251.79456      251.79456      37274.184      37274.184     -22.108961     -22.108961    
Loop time of 50.3839 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.715 ns/day, 13.996 hours/ns, 19.848 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    | 50.065     | 50.065     | 50.065     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038694   | 0.038694   | 0.038694   |   0.0 |  0.08
Output  | 8.6252e-05 | 8.6252e-05 | 8.6252e-05 |   0.0 |  0.00
Modify  | 0.25225    | 0.25225    | 0.25225    |   0.0 |  0.50
Other   |            | 0.02739    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9470 ave        9470 max        9470 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:       926998 ave      926998 max      926998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926998
Ave neighs/atom = 115.87475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.057380578765, Press = -1.39585437353995
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -58449.181     -58449.181     -58709.525     -58709.525      251.79456      251.79456      37274.184      37274.184     -22.108961     -22.108961    
     11000  -58440.74      -58440.74      -58703.807     -58703.807      254.429        254.429        37286.132      37286.132     -973.95597     -973.95597    
Loop time of 50.4691 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.712 ns/day, 14.019 hours/ns, 19.814 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    | 50.15      | 50.15      | 50.15      |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038921   | 0.038921   | 0.038921   |   0.0 |  0.08
Output  | 8.4951e-05 | 8.4951e-05 | 8.4951e-05 |   0.0 |  0.00
Modify  | 0.25243    | 0.25243    | 0.25243    |   0.0 |  0.50
Other   |            | 0.02741    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9465 ave        9465 max        9465 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:       927058 ave      927058 max      927058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927058
Ave neighs/atom = 115.88225
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 = 253.04244898952, Press = -4.84811567098909
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -58440.74      -58440.74      -58703.807     -58703.807      254.429        254.429        37286.132      37286.132     -973.95597     -973.95597    
     12000  -58444.228     -58444.228     -58705.201     -58705.201      252.40382      252.40382      37297.725      37297.725     -1956.7764     -1956.7764    
Loop time of 50.3912 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.715 ns/day, 13.998 hours/ns, 19.845 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    | 50.073     | 50.073     | 50.073     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038876   | 0.038876   | 0.038876   |   0.0 |  0.08
Output  | 8.4399e-05 | 8.4399e-05 | 8.4399e-05 |   0.0 |  0.00
Modify  | 0.25159    | 0.25159    | 0.25159    |   0.0 |  0.50
Other   |            | 0.02719    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9452 ave        9452 max        9452 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:       926586 ave      926586 max      926586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926586
Ave neighs/atom = 115.82325
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 = 252.968526976301, Press = -3.57571183282606
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -58444.228     -58444.228     -58705.201     -58705.201      252.40382      252.40382      37297.725      37297.725     -1956.7764     -1956.7764    
     13000  -58448.077     -58448.077     -58708.14      -58708.14       251.52304      251.52304      37301.783      37301.783     -2690.3296     -2690.3296    
Loop time of 50.3885 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.715 ns/day, 13.997 hours/ns, 19.846 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    | 50.072     | 50.072     | 50.072     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038312   | 0.038312   | 0.038312   |   0.0 |  0.08
Output  | 5.5936e-05 | 5.5936e-05 | 5.5936e-05 |   0.0 |  0.00
Modify  | 0.25128    | 0.25128    | 0.25128    |   0.0 |  0.50
Other   |            | 0.02676    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9441 ave        9441 max        9441 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:       925518 ave      925518 max      925518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 925518
Ave neighs/atom = 115.68975
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 = 252.912830073307, Press = -6.51553575579695
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -58448.077     -58448.077     -58708.14      -58708.14       251.52304      251.52304      37301.783      37301.783     -2690.3296     -2690.3296    
     14000  -58442.98      -58442.98      -58703.002     -58703.002      251.48395      251.48395      37308.735      37308.735     -2784.1355     -2784.1355    
Loop time of 50.422 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.714 ns/day, 14.006 hours/ns, 19.833 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    | 50.106     | 50.106     | 50.106     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037986   | 0.037986   | 0.037986   |   0.0 |  0.08
Output  | 0.0001705  | 0.0001705  | 0.0001705  |   0.0 |  0.00
Modify  | 0.2512     | 0.2512     | 0.2512     |   0.0 |  0.50
Other   |            | 0.02697    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9408 ave        9408 max        9408 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:       926134 ave      926134 max      926134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926134
Ave neighs/atom = 115.76675
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 = 252.897799613949, Press = -8.58928584566175
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -58442.98      -58442.98      -58703.002     -58703.002      251.48395      251.48395      37308.735      37308.735     -2784.1355     -2784.1355    
     15000  -58449.255     -58449.255     -58709.301     -58709.301      251.50654      251.50654      37296.589      37296.589     -2501.1012     -2501.1012    
Loop time of 50.3777 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.715 ns/day, 13.994 hours/ns, 19.850 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    | 50.061     | 50.061     | 50.061     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038213   | 0.038213   | 0.038213   |   0.0 |  0.08
Output  | 8.3898e-05 | 8.3898e-05 | 8.3898e-05 |   0.0 |  0.00
Modify  | 0.25123    | 0.25123    | 0.25123    |   0.0 |  0.50
Other   |            | 0.02684    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9406 ave        9406 max        9406 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:       925434 ave      925434 max      925434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 925434
Ave neighs/atom = 115.67925
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 = 252.890679868186, Press = -11.8343656367211
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -58449.255     -58449.255     -58709.301     -58709.301      251.50654      251.50654      37296.589      37296.589     -2501.1012     -2501.1012    
     16000  -58441.998     -58441.998     -58707.05      -58707.05       256.34828      256.34828      37288.615      37288.615     -1319.1801     -1319.1801    
Loop time of 50.2439 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.720 ns/day, 13.957 hours/ns, 19.903 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    | 49.927     | 49.927     | 49.927     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038467   | 0.038467   | 0.038467   |   0.0 |  0.08
Output  | 8.3648e-05 | 8.3648e-05 | 8.3648e-05 |   0.0 |  0.00
Modify  | 0.25161    | 0.25161    | 0.25161    |   0.0 |  0.50
Other   |            | 0.02713    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9475 ave        9475 max        9475 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:       926560 ave      926560 max      926560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926560
Ave neighs/atom = 115.82
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 = 252.875388976672, Press = -7.24450913350842
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -58441.998     -58441.998     -58707.05      -58707.05       256.34828      256.34828      37288.615      37288.615     -1319.1801     -1319.1801    
     17000  -58452.039     -58452.039     -58710.783     -58710.783      250.24736      250.24736      37269.589      37269.589     -381.92859     -381.92859    
Loop time of 50.3414 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.716 ns/day, 13.984 hours/ns, 19.864 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.024     | 50.024     | 50.024     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038676   | 0.038676   | 0.038676   |   0.0 |  0.08
Output  | 8.1775e-05 | 8.1775e-05 | 8.1775e-05 |   0.0 |  0.00
Modify  | 0.25177    | 0.25177    | 0.25177    |   0.0 |  0.50
Other   |            | 0.02687    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9434 ave        9434 max        9434 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:       926248 ave      926248 max      926248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926248
Ave neighs/atom = 115.781
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 = 252.813298246712, Press = -5.4779442394949
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -58452.039     -58452.039     -58710.783     -58710.783      250.24736      250.24736      37269.589      37269.589     -381.92859     -381.92859    
     18000  -58446.624     -58446.624     -58707.261     -58707.261      252.07764      252.07764      37270.786      37270.786      421.6742       421.6742     
Loop time of 50.3379 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.716 ns/day, 13.983 hours/ns, 19.866 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    | 50.021     | 50.021     | 50.021     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038039   | 0.038039   | 0.038039   |   0.0 |  0.08
Output  | 8.4238e-05 | 8.4238e-05 | 8.4238e-05 |   0.0 |  0.00
Modify  | 0.25188    | 0.25188    | 0.25188    |   0.0 |  0.50
Other   |            | 0.02709    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9390 ave        9390 max        9390 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:       927486 ave      927486 max      927486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 927486
Ave neighs/atom = 115.93575
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 = 252.80665920259, Press = -4.11167738696918
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -58446.624     -58446.624     -58707.261     -58707.261      252.07764      252.07764      37270.786      37270.786      421.6742       421.6742     
     19000  -58440.787     -58440.787     -58702.544     -58702.544      253.16217      253.16217      37262.432      37262.432      1780.1661      1780.1661    
Loop time of 50.3856 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.715 ns/day, 13.996 hours/ns, 19.847 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.068     | 50.068     | 50.068     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038241   | 0.038241   | 0.038241   |   0.0 |  0.08
Output  | 5.4232e-05 | 5.4232e-05 | 5.4232e-05 |   0.0 |  0.00
Modify  | 0.2523     | 0.2523     | 0.2523     |   0.0 |  0.50
Other   |            | 0.02695    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9447 ave        9447 max        9447 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:       926730 ave      926730 max      926730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926730
Ave neighs/atom = 115.84125
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 = 252.783089265085, Press = -3.38591367343618
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -58440.787     -58440.787     -58702.544     -58702.544      253.16217      253.16217      37262.432      37262.432      1780.1661      1780.1661    
     20000  -58444.225     -58444.225     -58707.358     -58707.358      254.49259      254.49259      37236.689      37236.689      3640.1214      3640.1214    
Loop time of 50.3692 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.715 ns/day, 13.991 hours/ns, 19.853 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    | 50.051     | 50.051     | 50.051     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039022   | 0.039022   | 0.039022   |   0.0 |  0.08
Output  | 8.5291e-05 | 8.5291e-05 | 8.5291e-05 |   0.0 |  0.00
Modify  | 0.2518     | 0.2518     | 0.2518     |   0.0 |  0.50
Other   |            | 0.02708    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9494 ave        9494 max        9494 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:       926476 ave      926476 max      926476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926476
Ave neighs/atom = 115.8095
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 = 252.833393603122, Press = -1.01075203278103
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -58444.225     -58444.225     -58707.358     -58707.358      254.49259      254.49259      37236.689      37236.689      3640.1214      3640.1214    
     21000  -58446.956     -58446.956     -58709.139     -58709.139      253.5738       253.5738       37235.866      37235.866      3282.3591      3282.3591    
Loop time of 50.3612 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.716 ns/day, 13.989 hours/ns, 19.857 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    | 50.044     | 50.044     | 50.044     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038599   | 0.038599   | 0.038599   |   0.0 |  0.08
Output  | 8.3187e-05 | 8.3187e-05 | 8.3187e-05 |   0.0 |  0.00
Modify  | 0.25155    | 0.25155    | 0.25155    |   0.0 |  0.50
Other   |            | 0.02717    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9527 ave        9527 max        9527 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:       928072 ave      928072 max      928072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 928072
Ave neighs/atom = 116.009
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 = 252.927401825369, Press = 0.637602811808121
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -58446.956     -58446.956     -58709.139     -58709.139      253.5738       253.5738       37235.866      37235.866      3282.3591      3282.3591    
     22000  -58440.553     -58440.553     -58705.896     -58705.896      256.62991      256.62991      37269.229      37269.229      511.99522      511.99522    
Loop time of 50.344 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.716 ns/day, 13.984 hours/ns, 19.863 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    | 50.026     | 50.026     | 50.026     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038655   | 0.038655   | 0.038655   |   0.0 |  0.08
Output  | 9.1783e-05 | 9.1783e-05 | 9.1783e-05 |   0.0 |  0.00
Modify  | 0.25204    | 0.25204    | 0.25204    |   0.0 |  0.50
Other   |            | 0.02711    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9491 ave        9491 max        9491 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:       928660 ave      928660 max      928660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 928660
Ave neighs/atom = 116.0825
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 = 252.981690053359, Press = 0.33062425471609
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -58440.553     -58440.553     -58705.896     -58705.896      256.62991      256.62991      37269.229      37269.229      511.99522      511.99522    
     23000  -58444.164     -58444.164     -58705.841     -58705.841      253.08444      253.08444      37273.651      37273.651      334.84511      334.84511    
Loop time of 50.2766 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.718 ns/day, 13.966 hours/ns, 19.890 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    | 49.959     | 49.959     | 49.959     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038567   | 0.038567   | 0.038567   |   0.0 |  0.08
Output  | 8.3718e-05 | 8.3718e-05 | 8.3718e-05 |   0.0 |  0.00
Modify  | 0.25196    | 0.25196    | 0.25196    |   0.0 |  0.50
Other   |            | 0.02705    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9465 ave        9465 max        9465 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:       926836 ave      926836 max      926836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 926836
Ave neighs/atom = 115.8545
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
37274.387284316

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0