# 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 3.556477725505829*${_u_distance}
variable latticeconst_converted equal 3.556477725505829*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55647772550583
Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.564777 35.564777 35.564777)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0 0 0) to (35.564777 35.564777 35.564777)
  create_atoms CPU = 0.001 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_JeongLee_2020_PdC__MO_068985622065_002
pair_coeff * * C
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 44984.2287627534    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2287627534/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2287627534/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2287627534/(1*1*${_u_distance})
variable      V0_metal equal 44984.2287627534/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2287627534*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2287627534 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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_068985622065_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  -58677.576     -58677.576     -58960         -58960          273.15         273.15         44984.229      44984.229      6705.8612      6705.8612    
      1000  -58370.61      -58370.61      -58651.75      -58651.75       271.90782      271.90782      45234.422      45234.422      3918.1321      3918.1321    
Loop time of 111.113 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.778 ns/day, 30.865 hours/ns, 9.000 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    | 110.78     | 110.78     | 110.78     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05424    | 0.05424    | 0.05424    |   0.0 |  0.05
Output  | 0.00021335 | 0.00021335 | 0.00021335 |   0.0 |  0.00
Modify  | 0.24931    | 0.24931    | 0.24931    |   0.0 |  0.22
Other   |            | 0.03029    |            |       |  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 = 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) = 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  -58370.61      -58370.61      -58651.75      -58651.75       271.90782      271.90782      45234.422      45234.422      3918.1321      3918.1321    
      2000  -58399.619     -58399.619     -58674.07      -58674.07       265.43857      265.43857      45241.704      45241.704      1539.1994      1539.1994    
Loop time of 139.626 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.619 ns/day, 38.785 hours/ns, 7.162 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    | 139.29     | 139.29     | 139.29     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053927   | 0.053927   | 0.053927   |   0.0 |  0.04
Output  | 0.00012308 | 0.00012308 | 0.00012308 |   0.0 |  0.00
Modify  | 0.24824    | 0.24824    | 0.24824    |   0.0 |  0.18
Other   |            | 0.02961    |            |       |  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:  1.51991e+06 ave 1.51991e+06 max 1.51991e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519912
Ave neighs/atom = 189.989
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 = 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) = 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  -58399.619     -58399.619     -58674.07      -58674.07       265.43857      265.43857      45241.704      45241.704      1539.1994      1539.1994    
      3000  -58387.729     -58387.729     -58670.219     -58670.219      273.21446      273.21446      45257.739      45257.739      501.13732      501.13732    
Loop time of 139.954 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.876 hours/ns, 7.145 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    | 139.62     | 139.62     | 139.62     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053655   | 0.053655   | 0.053655   |   0.0 |  0.04
Output  | 0.00011884 | 0.00011884 | 0.00011884 |   0.0 |  0.00
Modify  | 0.24827    | 0.24827    | 0.24827    |   0.0 |  0.18
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:  1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519964
Ave neighs/atom = 189.9955
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 = 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) = 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  -58387.729     -58387.729     -58670.219     -58670.219      273.21446      273.21446      45257.739      45257.739      501.13732      501.13732    
      4000  -58390.042     -58390.042     -58675.104     -58675.104      275.7019       275.7019       45260.751      45260.751     -179.36771     -179.36771    
Loop time of 140.059 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.905 hours/ns, 7.140 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    | 139.73     | 139.73     | 139.73     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053729   | 0.053729   | 0.053729   |   0.0 |  0.04
Output  | 0.00012118 | 0.00012118 | 0.00012118 |   0.0 |  0.00
Modify  | 0.24815    | 0.24815    | 0.24815    |   0.0 |  0.18
Other   |            | 0.02978    |            |       |  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:  1.51993e+06 ave 1.51993e+06 max 1.51993e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519930
Ave neighs/atom = 189.99125
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 = 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) = 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  -58390.042     -58390.042     -58675.104     -58675.104      275.7019       275.7019       45260.751      45260.751     -179.36771     -179.36771    
      5000  -58394.72      -58394.72      -58678.165     -58678.165      274.13723      274.13723      45262.87       45262.87      -569.64131     -569.64131    
Loop time of 139.93 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.869 hours/ns, 7.146 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    | 139.6      | 139.6      | 139.6      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053747   | 0.053747   | 0.053747   |   0.0 |  0.04
Output  | 9.0791e-05 | 9.0791e-05 | 9.0791e-05 |   0.0 |  0.00
Modify  | 0.24923    | 0.24923    | 0.24923    |   0.0 |  0.18
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:  1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519922
Ave neighs/atom = 189.99025
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 = 272.991589311804, Press = 685.186199624415
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 = 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) = 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  -58394.72      -58394.72      -58678.165     -58678.165      274.13723      274.13723      45262.87       45262.87      -569.64131     -569.64131    
      6000  -58385.656     -58385.656     -58673.399     -58673.399      278.29446      278.29446      45288.299      45288.299     -2617.6223     -2617.6223    
Loop time of 140.079 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.911 hours/ns, 7.139 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    | 139.74     | 139.74     | 139.74     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053648   | 0.053648   | 0.053648   |   0.0 |  0.04
Output  | 9.2374e-05 | 9.2374e-05 | 9.2374e-05 |   0.0 |  0.00
Modify  | 0.25829    | 0.25829    | 0.25829    |   0.0 |  0.18
Other   |            | 0.02967    |            |       |  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:  1.51993e+06 ave 1.51993e+06 max 1.51993e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519932
Ave neighs/atom = 189.9915
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 = 272.844045050944, Press = 76.7236020284892
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 = 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) = 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  -58385.656     -58385.656     -58673.399     -58673.399      278.29446      278.29446      45288.299      45288.299     -2617.6223     -2617.6223    
      7000  -58395.997     -58395.997     -58677.24      -58677.24       272.00761      272.00761      45293.407      45293.407     -3488.7034     -3488.7034    
Loop time of 140.301 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.616 ns/day, 38.973 hours/ns, 7.128 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    | 139.96     | 139.96     | 139.96     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053427   | 0.053427   | 0.053427   |   0.0 |  0.04
Output  | 8.8908e-05 | 8.8908e-05 | 8.8908e-05 |   0.0 |  0.00
Modify  | 0.25828    | 0.25828    | 0.25828    |   0.0 |  0.18
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:  1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519946
Ave neighs/atom = 189.99325
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 = 273.005753837315, Press = 26.2068534767926
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 = 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) = 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  -58395.997     -58395.997     -58677.24      -58677.24       272.00761      272.00761      45293.407      45293.407     -3488.7034     -3488.7034    
      8000  -58387.263     -58387.263     -58670.517     -58670.517      273.95294      273.95294      45281.572      45281.572     -1954.2543     -1954.2543    
Loop time of 140.028 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.897 hours/ns, 7.141 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    | 139.69     | 139.69     | 139.69     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053714   | 0.053714   | 0.053714   |   0.0 |  0.04
Output  | 8.8958e-05 | 8.8958e-05 | 8.8958e-05 |   0.0 |  0.00
Modify  | 0.25803    | 0.25803    | 0.25803    |   0.0 |  0.18
Other   |            | 0.02967    |            |       |  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:   1.5199e+06 ave  1.5199e+06 max  1.5199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519896
Ave neighs/atom = 189.987
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 = 273.117361403352, Press = 7.52687380303506
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 = 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) = 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  -58387.263     -58387.263     -58670.517     -58670.517      273.95294      273.95294      45281.572      45281.572     -1954.2543     -1954.2543    
      9000  -58392.054     -58392.054     -58673.665     -58673.665      272.36447      272.36447      45269.479      45269.479     -1015.7464     -1015.7464    
Loop time of 139.921 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.867 hours/ns, 7.147 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    | 139.58     | 139.58     | 139.58     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053792   | 0.053792   | 0.053792   |   0.0 |  0.04
Output  | 9.2064e-05 | 9.2064e-05 | 9.2064e-05 |   0.0 |  0.00
Modify  | 0.25808    | 0.25808    | 0.25808    |   0.0 |  0.18
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:  1.51991e+06 ave 1.51991e+06 max 1.51991e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519906
Ave neighs/atom = 189.98825
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 = 273.03638215113, Press = 3.33403166346135
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 = 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) = 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  -58392.054     -58392.054     -58673.665     -58673.665      272.36447      272.36447      45269.479      45269.479     -1015.7464     -1015.7464    
     10000  -58393.887     -58393.887     -58676.444     -58676.444      273.27836      273.27836      45267.024      45267.024     -961.1358      -961.1358     
Loop time of 140.12 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.922 hours/ns, 7.137 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    | 139.78     | 139.78     | 139.78     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053896   | 0.053896   | 0.053896   |   0.0 |  0.04
Output  | 8.0953e-05 | 8.0953e-05 | 8.0953e-05 |   0.0 |  0.00
Modify  | 0.25826    | 0.25826    | 0.25826    |   0.0 |  0.18
Other   |            | 0.02968    |            |       |  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:  1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519916
Ave neighs/atom = 189.9895
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 = 273.126668884891, Press = -0.2730611183567
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 = 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) = 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  -58393.887     -58393.887     -58676.444     -58676.444      273.27836      273.27836      45267.024      45267.024     -961.1358      -961.1358     
     11000  -58385.734     -58385.734     -58669.637     -58669.637      274.58101      274.58101      45266.255      45266.255     -320.32331     -320.32331    
Loop time of 140.257 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.616 ns/day, 38.960 hours/ns, 7.130 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    | 139.92     | 139.92     | 139.92     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053874   | 0.053874   | 0.053874   |   0.0 |  0.04
Output  | 9.3917e-05 | 9.3917e-05 | 9.3917e-05 |   0.0 |  0.00
Modify  | 0.25814    | 0.25814    | 0.25814    |   0.0 |  0.18
Other   |            | 0.02954    |            |       |  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:  1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519922
Ave neighs/atom = 189.99025
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 = 273.109465251906, Press = -2.53304564994433
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 = 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) = 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  -58385.734     -58385.734     -58669.637     -58669.637      274.58101      274.58101      45266.255      45266.255     -320.32331     -320.32331    
     12000  -58392.596     -58392.596     -58674.269     -58674.269      272.4236       272.4236       45254.759      45254.759      456.57153      456.57153    
Loop time of 140.361 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.616 ns/day, 38.989 hours/ns, 7.124 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    | 140.02     | 140.02     | 140.02     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053606   | 0.053606   | 0.053606   |   0.0 |  0.04
Output  | 9.2665e-05 | 9.2665e-05 | 9.2665e-05 |   0.0 |  0.00
Modify  | 0.25806    | 0.25806    | 0.25806    |   0.0 |  0.18
Other   |            | 0.02961    |            |       |  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:  1.51994e+06 ave 1.51994e+06 max 1.51994e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519936
Ave neighs/atom = 189.992
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 = 273.239321985185, Press = -3.8959546487365
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 = 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) = 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  -58392.596     -58392.596     -58674.269     -58674.269      272.4236       272.4236       45254.759      45254.759      456.57153      456.57153    
     13000  -58390.22      -58390.22      -58676.382     -58676.382      276.76511      276.76511      45245.42       45245.42       1308.3245      1308.3245    
Loop time of 140.094 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.915 hours/ns, 7.138 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    | 139.75     | 139.75     | 139.75     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054037   | 0.054037   | 0.054037   |   0.0 |  0.04
Output  | 9.7474e-05 | 9.7474e-05 | 9.7474e-05 |   0.0 |  0.00
Modify  | 0.2583     | 0.2583     | 0.2583     |   0.0 |  0.18
Other   |            | 0.02957    |            |       |  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:  1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519922
Ave neighs/atom = 189.99025
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 = 273.330285583522, Press = -4.2319619732907
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 = 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) = 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  -58390.22      -58390.22      -58676.382     -58676.382      276.76511      276.76511      45245.42       45245.42       1308.3245      1308.3245    
     14000  -58392.619     -58392.619     -58674.303     -58674.303      272.43401      272.43401      45235.453      45235.453      2300.8786      2300.8786    
Loop time of 139.887 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.618 ns/day, 38.857 hours/ns, 7.149 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    | 139.54     | 139.54     | 139.54     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053476   | 0.053476   | 0.053476   |   0.0 |  0.04
Output  | 9.6722e-05 | 9.6722e-05 | 9.6722e-05 |   0.0 |  0.00
Modify  | 0.25821    | 0.25821    | 0.25821    |   0.0 |  0.18
Other   |            | 0.02981    |            |       |  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:  1.51994e+06 ave 1.51994e+06 max 1.51994e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519936
Ave neighs/atom = 189.992
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 = 273.298528815782, Press = -1.89698539144981
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 = 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) = 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  -58392.619     -58392.619     -58674.303     -58674.303      272.43401      272.43401      45235.453      45235.453      2300.8786      2300.8786    
     15000  -58389.034     -58389.034     -58669.615     -58669.615      271.36799      271.36799      45230.416      45230.416      3003.3283      3003.3283    
Loop time of 140.155 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.616 ns/day, 38.932 hours/ns, 7.135 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    | 139.81     | 139.81     | 139.81     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0538     | 0.0538     | 0.0538     |   0.0 |  0.04
Output  | 9.8185e-05 | 9.8185e-05 | 9.8185e-05 |   0.0 |  0.00
Modify  | 0.2581     | 0.2581     | 0.2581     |   0.0 |  0.18
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:  1.51993e+06 ave 1.51993e+06 max 1.51993e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519930
Ave neighs/atom = 189.99125
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 = 273.305737688673, Press = 1.27091721439134
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 = 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) = 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  -58389.034     -58389.034     -58669.615     -58669.615      271.36799      271.36799      45230.416      45230.416      3003.3283      3003.3283    
     16000  -58397.974     -58397.974     -58677.217     -58677.217      270.07335      270.07335      45227.371      45227.371      2816.4614      2816.4614    
Loop time of 140.032 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.898 hours/ns, 7.141 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    | 139.69     | 139.69     | 139.69     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053463   | 0.053463   | 0.053463   |   0.0 |  0.04
Output  | 8.1674e-05 | 8.1674e-05 | 8.1674e-05 |   0.0 |  0.00
Modify  | 0.25848    | 0.25848    | 0.25848    |   0.0 |  0.18
Other   |            | 0.02966    |            |       |  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:  1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519916
Ave neighs/atom = 189.9895
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 = 273.197543945874, Press = 3.28111414879836
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 = 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) = 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  -58397.974     -58397.974     -58677.217     -58677.217      270.07335      270.07335      45227.371      45227.371      2816.4614      2816.4614    
     17000  -58392.842     -58392.842     -58672.103     -58672.103      270.09108      270.09108      45236.83       45236.83       2210.4501      2210.4501    
Loop time of 140.091 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.914 hours/ns, 7.138 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    | 139.75     | 139.75     | 139.75     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053695   | 0.053695   | 0.053695   |   0.0 |  0.04
Output  | 9.5511e-05 | 9.5511e-05 | 9.5511e-05 |   0.0 |  0.00
Modify  | 0.25817    | 0.25817    | 0.25817    |   0.0 |  0.18
Other   |            | 0.02971    |            |       |  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:  1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519968
Ave neighs/atom = 189.996
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 = 273.193460873849, Press = 4.62818781991646
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 = 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) = 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  -58392.842     -58392.842     -58672.103     -58672.103      270.09108      270.09108      45236.83       45236.83       2210.4501      2210.4501    
     18000  -58387.036     -58387.036     -58672.608     -58672.608      276.19485      276.19485      45247.713      45247.713      1310.4186      1310.4186    
Loop time of 139.995 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.888 hours/ns, 7.143 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    | 139.65     | 139.65     | 139.65     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053562   | 0.053562   | 0.053562   |   0.0 |  0.04
Output  | 9.6352e-05 | 9.6352e-05 | 9.6352e-05 |   0.0 |  0.00
Modify  | 0.25806    | 0.25806    | 0.25806    |   0.0 |  0.18
Other   |            | 0.02977    |            |       |  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:  1.51993e+06 ave 1.51993e+06 max 1.51993e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519926
Ave neighs/atom = 189.99075
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 = 273.211999058664, Press = 5.62620753838549
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 = 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) = 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  -58387.036     -58387.036     -58672.608     -58672.608      276.19485      276.19485      45247.713      45247.713      1310.4186      1310.4186    
     19000  -58391.276     -58391.276     -58677.162     -58677.162      276.49823      276.49823      45254.187      45254.187      378.37098      378.37098    
Loop time of 140.004 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.890 hours/ns, 7.143 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    | 139.66     | 139.66     | 139.66     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053655   | 0.053655   | 0.053655   |   0.0 |  0.04
Output  | 9.5511e-05 | 9.5511e-05 | 9.5511e-05 |   0.0 |  0.00
Modify  | 0.25772    | 0.25772    | 0.25772    |   0.0 |  0.18
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:  1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519956
Ave neighs/atom = 189.9945
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 = 273.258465959614, Press = 5.78962636529238
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 = 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) = 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  -58391.276     -58391.276     -58677.162     -58677.162      276.49823      276.49823      45254.187      45254.187      378.37098      378.37098    
     20000  -58388.676     -58388.676     -58677.4       -58677.4        279.24329      279.24329      45267.15       45267.15      -874.95667     -874.95667    
Loop time of 140.186 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.616 ns/day, 38.941 hours/ns, 7.133 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    | 139.84     | 139.84     | 139.84     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053829   | 0.053829   | 0.053829   |   0.0 |  0.04
Output  | 9.523e-05  | 9.523e-05  | 9.523e-05  |   0.0 |  0.00
Modify  | 0.25832    | 0.25832    | 0.25832    |   0.0 |  0.18
Other   |            | 0.02968    |            |       |  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:  1.51994e+06 ave 1.51994e+06 max 1.51994e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519938
Ave neighs/atom = 189.99225
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 = 273.194545473839, Press = 6.24066637405842
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 = 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) = 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  -58388.676     -58388.676     -58677.4       -58677.4        279.24329      279.24329      45267.15       45267.15      -874.95667     -874.95667    
     21000  -58393.916     -58393.916     -58674.01      -58674.01       270.89569      270.89569      45277.214      45277.214     -1775.4119     -1775.4119    
Loop time of 140.165 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.616 ns/day, 38.935 hours/ns, 7.134 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    | 139.82     | 139.82     | 139.82     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053541   | 0.053541   | 0.053541   |   0.0 |  0.04
Output  | 9.8085e-05 | 9.8085e-05 | 9.8085e-05 |   0.0 |  0.00
Modify  | 0.25826    | 0.25826    | 0.25826    |   0.0 |  0.18
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:  1.51993e+06 ave 1.51993e+06 max 1.51993e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519932
Ave neighs/atom = 189.9915
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 = 273.156778950202, Press = 5.00932679607521
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 = 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) = 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  -58393.916     -58393.916     -58674.01      -58674.01       270.89569      270.89569      45277.214      45277.214     -1775.4119     -1775.4119    
     22000  -58379.783     -58379.783     -58665.674     -58665.674      276.50332      276.50332      45286.22       45286.22      -2015.5114     -2015.5114    
Loop time of 140.011 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.892 hours/ns, 7.142 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    | 139.67     | 139.67     | 139.67     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053779   | 0.053779   | 0.053779   |   0.0 |  0.04
Output  | 9.6031e-05 | 9.6031e-05 | 9.6031e-05 |   0.0 |  0.00
Modify  | 0.2578     | 0.2578     | 0.2578     |   0.0 |  0.18
Other   |            | 0.02974    |            |       |  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:   1.5199e+06 ave  1.5199e+06 max  1.5199e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519902
Ave neighs/atom = 189.98775
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 = 273.176313856378, Press = 2.60958807609077
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 = 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) = 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  -58379.783     -58379.783     -58665.674     -58665.674      276.50332      276.50332      45286.22       45286.22      -2015.5114     -2015.5114    
     23000  -58391.254     -58391.254     -58674.321     -58674.321      273.77188      273.77188      45273.249      45273.249     -1387.7152     -1387.7152    
Loop time of 140.234 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.616 ns/day, 38.954 hours/ns, 7.131 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    | 139.89     | 139.89     | 139.89     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053347   | 0.053347   | 0.053347   |   0.0 |  0.04
Output  | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 |   0.0 |  0.00
Modify  | 0.25812    | 0.25812    | 0.25812    |   0.0 |  0.18
Other   |            | 0.02981    |            |       |  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:  1.51991e+06 ave 1.51991e+06 max 1.51991e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519912
Ave neighs/atom = 189.989
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 = 273.216385948621, Press = 1.27998286422894
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 = 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) = 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  -58391.254     -58391.254     -58674.321     -58674.321      273.77188      273.77188      45273.249      45273.249     -1387.7152     -1387.7152    
     24000  -58388.796     -58388.796     -58676.054     -58676.054      277.82505      277.82505      45270.292      45270.292     -1029.3761     -1029.3761    
Loop time of 140.295 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.616 ns/day, 38.971 hours/ns, 7.128 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    | 139.95     | 139.95     | 139.95     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053808   | 0.053808   | 0.053808   |   0.0 |  0.04
Output  | 9.4117e-05 | 9.4117e-05 | 9.4117e-05 |   0.0 |  0.00
Modify  | 0.25808    | 0.25808    | 0.25808    |   0.0 |  0.18
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:  1.51994e+06 ave 1.51994e+06 max 1.51994e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519938
Ave neighs/atom = 189.99225
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 = 273.236815900591, Press = 0.985801451903587
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 = 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) = 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  -58388.796     -58388.796     -58676.054     -58676.054      277.82505      277.82505      45270.292      45270.292     -1029.3761     -1029.3761    
     25000  -58389.148     -58389.148     -58673.538     -58673.538      275.05166      275.05166      45267.743      45267.743     -698.99148     -698.99148    
Loop time of 139.928 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.869 hours/ns, 7.147 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    | 139.59     | 139.59     | 139.59     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053543   | 0.053543   | 0.053543   |   0.0 |  0.04
Output  | 9.6141e-05 | 9.6141e-05 | 9.6141e-05 |   0.0 |  0.00
Modify  | 0.25806    | 0.25806    | 0.25806    |   0.0 |  0.18
Other   |            | 0.02968    |            |       |  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:  1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519922
Ave neighs/atom = 189.99025
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 = 273.236788094327, Press = 0.837540527218074
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 = 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) = 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  -58389.148     -58389.148     -58673.538     -58673.538      275.05166      275.05166      45267.743      45267.743     -698.99148     -698.99148    
     26000  -58391.363     -58391.363     -58672.241     -58672.241      271.6552       271.6552       45263.69       45263.69      -288.583       -288.583      
Loop time of 140.047 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.902 hours/ns, 7.140 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    | 139.7      | 139.7      | 139.7      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053721   | 0.053721   | 0.053721   |   0.0 |  0.04
Output  | 9.3536e-05 | 9.3536e-05 | 9.3536e-05 |   0.0 |  0.00
Modify  | 0.25811    | 0.25811    | 0.25811    |   0.0 |  0.18
Other   |            | 0.02971    |            |       |  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:  1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519924
Ave neighs/atom = 189.9905
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 = 273.298701020059, Press = 0.467477423651251
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 = 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) = 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  -58391.363     -58391.363     -58672.241     -58672.241      271.6552       271.6552       45263.69       45263.69      -288.583       -288.583      
     27000  -58390.758     -58390.758     -58672.323     -58672.323      272.31904      272.31904      45259.18       45259.18       70.336991      70.336991    
Loop time of 140.02 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.894 hours/ns, 7.142 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    | 139.68     | 139.68     | 139.68     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053431   | 0.053431   | 0.053431   |   0.0 |  0.04
Output  | 9.9298e-05 | 9.9298e-05 | 9.9298e-05 |   0.0 |  0.00
Modify  | 0.25826    | 0.25826    | 0.25826    |   0.0 |  0.18
Other   |            | 0.0297     |            |       |  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:  1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519958
Ave neighs/atom = 189.99475
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 = 273.318886949887, Press = 0.567252559414532
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 = 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) = 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  -58390.758     -58390.758     -58672.323     -58672.323      272.31904      272.31904      45259.18       45259.18       70.336991      70.336991    
     28000  -58395.358     -58395.358     -58678.129     -58678.129      273.48519      273.48519      45251.412      45251.412      451.89403      451.89403    
Loop time of 140.164 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.616 ns/day, 38.935 hours/ns, 7.134 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    | 139.82     | 139.82     | 139.82     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053386   | 0.053386   | 0.053386   |   0.0 |  0.04
Output  | 9.4498e-05 | 9.4498e-05 | 9.4498e-05 |   0.0 |  0.00
Modify  | 0.25813    | 0.25813    | 0.25813    |   0.0 |  0.18
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:  1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519920
Ave neighs/atom = 189.99
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 = 273.344040087282, Press = 0.22363596798233
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 = 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) = 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  -58395.358     -58395.358     -58678.129     -58678.129      273.48519      273.48519      45251.412      45251.412      451.89403      451.89403    
     29000  -58388.326     -58388.326     -58674.282     -58674.282      276.5661       276.5661       45238.846      45238.846      2070.6348      2070.6348    
Loop time of 140.031 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.898 hours/ns, 7.141 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    | 139.69     | 139.69     | 139.69     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053729   | 0.053729   | 0.053729   |   0.0 |  0.04
Output  | 9.6562e-05 | 9.6562e-05 | 9.6562e-05 |   0.0 |  0.00
Modify  | 0.25854    | 0.25854    | 0.25854    |   0.0 |  0.18
Other   |            | 0.03017    |            |       |  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:  1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519946
Ave neighs/atom = 189.99325
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
45260.0125838068

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0