# 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 5.4223007559776315*${_u_distance}
variable latticeconst_converted equal 5.4223007559776315*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.42230075597763
Lattice spacing in x,y,z = 5.4223008 5.4223008 5.4223008
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.223008 54.223008 54.223008)
  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 (54.223008 54.223008 54.223008)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si

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

kim interactions Si
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_002
pair_coeff * * Si
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 159422.937867836    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159422.937867836/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159422.937867836/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 159422.937867836/(1*1*${_u_distance})
variable      V0_metal equal 159422.937867836/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 159422.937867836*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 159422.937867836 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_557492625287_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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -36768.337     -36768.337     -37030.082     -37030.082      253.15         253.15         159422.94      159422.94      1753.6539      1753.6539    
      1000  -36483.605     -36483.605     -36781.953     -36781.953      288.55083      288.55083      160611.97      160611.97     -1562.9124     -1562.9124    
Loop time of 275.926 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.313 ns/day, 76.646 hours/ns, 3.624 timesteps/s
55.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 275.32     | 275.32     | 275.32     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061125   | 0.061125   | 0.061125   |   0.0 |  0.02
Output  | 0.00021317 | 0.00021317 | 0.00021317 |   0.0 |  0.00
Modify  | 0.46997    | 0.46997    | 0.46997    |   0.0 |  0.17
Other   |            | 0.07204    |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       560000 ave      560000 max      560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 70
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.136 | 8.136 | 8.136 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -36483.605     -36483.605     -36781.953     -36781.953      288.55083      288.55083      160611.97      160611.97     -1562.9124     -1562.9124    
      2000  -36511.48      -36511.48      -36768.868     -36768.868      248.93575      248.93575      160299.22      160299.22      667.8775       667.8775     
Loop time of 295.842 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.292 ns/day, 82.178 hours/ns, 3.380 timesteps/s
56.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 295.24     | 295.24     | 295.24     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053386   | 0.053386   | 0.053386   |   0.0 |  0.02
Output  | 0.00011663 | 0.00011663 | 0.00011663 |   0.0 |  0.00
Modify  | 0.46423    | 0.46423    | 0.46423    |   0.0 |  0.16
Other   |            | 0.08518    |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7661 ave        7661 max        7661 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:       555150 ave      555150 max      555150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555150
Ave neighs/atom = 69.39375
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.138 | 8.138 | 8.138 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -36511.48      -36511.48      -36768.868     -36768.868      248.93575      248.93575      160299.22      160299.22      667.8775       667.8775     
      3000  -36497.802     -36497.802     -36761.655     -36761.655      255.18809      255.18809      160501.78      160501.78     -365.52359     -365.52359    
Loop time of 335.106 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.258 ns/day, 93.085 hours/ns, 2.984 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 334.28     | 334.28     | 334.28     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065368   | 0.065368   | 0.065368   |   0.0 |  0.02
Output  | 0.0001044  | 0.0001044  | 0.0001044  |   0.0 |  0.00
Modify  | 0.62271    | 0.62271    | 0.62271    |   0.0 |  0.19
Other   |            | 0.1419     |            |       |  0.04

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7810 ave        7810 max        7810 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:       555628 ave      555628 max      555628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555628
Ave neighs/atom = 69.4535
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.137 | 8.137 | 8.137 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -36497.802     -36497.802     -36761.655     -36761.655      255.18809      255.18809      160501.78      160501.78     -365.52359     -365.52359    
      4000  -36505.162     -36505.162     -36764.819     -36764.819      251.13037      251.13037      160388.36      160388.36      67.697502      67.697502    
Loop time of 337.695 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.256 ns/day, 93.804 hours/ns, 2.961 timesteps/s
50.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 336.96     | 336.96     | 336.96     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096198   | 0.096198   | 0.096198   |   0.0 |  0.03
Output  | 0.00027822 | 0.00027822 | 0.00027822 |   0.0 |  0.00
Modify  | 0.52308    | 0.52308    | 0.52308    |   0.0 |  0.15
Other   |            | 0.114      |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7729 ave        7729 max        7729 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:       554892 ave      554892 max      554892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554892
Ave neighs/atom = 69.3615
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.137 | 8.137 | 8.137 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -36505.162     -36505.162     -36764.819     -36764.819      251.13037      251.13037      160388.36      160388.36      67.697502      67.697502    
      5000  -36503.792     -36503.792     -36765.02      -36765.02       252.65009      252.65009      160418.85      160418.85      27.038791      27.038791    
Loop time of 262.233 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.329 ns/day, 72.842 hours/ns, 3.813 timesteps/s
64.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 261.72     | 261.72     | 261.72     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056579   | 0.056579   | 0.056579   |   0.0 |  0.02
Output  | 8.4348e-05 | 8.4348e-05 | 8.4348e-05 |   0.0 |  0.00
Modify  | 0.40254    | 0.40254    | 0.40254    |   0.0 |  0.15
Other   |            | 0.05464    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7773 ave        7773 max        7773 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:       555092 ave      555092 max      555092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555092
Ave neighs/atom = 69.3865
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 = 253.699665255889, Press = 52.8581904218862
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.137 | 8.137 | 8.137 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -36503.792     -36503.792     -36765.02      -36765.02       252.65009      252.65009      160418.85      160418.85      27.038791      27.038791    
      6000  -36499.996     -36499.996     -36758.894     -36758.894      250.39588      250.39588      160410.96      160410.96      2.7816809      2.7816809    
Loop time of 259.206 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.333 ns/day, 72.002 hours/ns, 3.858 timesteps/s
65.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.67     | 258.67     | 258.67     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066744   | 0.066744   | 0.066744   |   0.0 |  0.03
Output  | 8.3237e-05 | 8.3237e-05 | 8.3237e-05 |   0.0 |  0.00
Modify  | 0.42697    | 0.42697    | 0.42697    |   0.0 |  0.16
Other   |            | 0.04332    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7770 ave        7770 max        7770 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:       555302 ave      555302 max      555302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555302
Ave neighs/atom = 69.41275
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 = 252.701003375223, Press = -3.95940820454082
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.138 | 8.138 | 8.138 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -36499.996     -36499.996     -36758.894     -36758.894      250.39588      250.39588      160410.96      160410.96      2.7816809      2.7816809    
      7000  -36505.782     -36505.782     -36771.297     -36771.297      256.79595      256.79595      160492.04      160492.04     -443.66624     -443.66624    
Loop time of 255.596 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.338 ns/day, 70.999 hours/ns, 3.912 timesteps/s
66.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 255.14     | 255.14     | 255.14     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046341   | 0.046341   | 0.046341   |   0.0 |  0.02
Output  | 8.3136e-05 | 8.3136e-05 | 8.3136e-05 |   0.0 |  0.00
Modify  | 0.37651    | 0.37651    | 0.37651    |   0.0 |  0.15
Other   |            | 0.03356    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7807 ave        7807 max        7807 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:       554872 ave      554872 max      554872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554872
Ave neighs/atom = 69.359
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 = 253.103480768124, Press = 4.76873874571494
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.137 | 8.137 | 8.137 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -36505.782     -36505.782     -36771.297     -36771.297      256.79595      256.79595      160492.04      160492.04     -443.66624     -443.66624    
      8000  -36497.859     -36497.859     -36762.565     -36762.565      256.01375      256.01375      160300.17      160300.17      962.88084      962.88084    
Loop time of 223.638 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.386 ns/day, 62.122 hours/ns, 4.472 timesteps/s
80.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 223.23     | 223.23     | 223.23     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035016   | 0.035016   | 0.035016   |   0.0 |  0.02
Output  | 9.8976e-05 | 9.8976e-05 | 9.8976e-05 |   0.0 |  0.00
Modify  | 0.33582    | 0.33582    | 0.33582    |   0.0 |  0.15
Other   |            | 0.03832    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7778 ave        7778 max        7778 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:       555896 ave      555896 max      555896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555896
Ave neighs/atom = 69.487
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 = 253.053949138223, Press = -0.480113660845615
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.137 | 8.137 | 8.137 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -36497.859     -36497.859     -36762.565     -36762.565      256.01375      256.01375      160300.17      160300.17      962.88084      962.88084    
      9000  -36505.855     -36505.855     -36764.59      -36764.59       250.2389       250.2389       160555.92      160555.92     -855.04        -855.04       
Loop time of 208.229 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.415 ns/day, 57.841 hours/ns, 4.802 timesteps/s
89.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 207.83     | 207.83     | 207.83     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036214   | 0.036214   | 0.036214   |   0.0 |  0.02
Output  | 9.1312e-05 | 9.1312e-05 | 9.1312e-05 |   0.0 |  0.00
Modify  | 0.32999    | 0.32999    | 0.32999    |   0.0 |  0.16
Other   |            | 0.02872    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7780 ave        7780 max        7780 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:       555608 ave      555608 max      555608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555608
Ave neighs/atom = 69.451
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 = 253.079918677479, Press = 0.279989486660496
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.137 | 8.137 | 8.137 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -36505.855     -36505.855     -36764.59      -36764.59       250.2389       250.2389       160555.92      160555.92     -855.04        -855.04       
     10000  -36500.67      -36500.67      -36757.73      -36757.73       248.61922      248.61922      160378.82      160378.82      249.45775      249.45775    
Loop time of 218.886 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.395 ns/day, 60.802 hours/ns, 4.569 timesteps/s
85.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 218.43     | 218.43     | 218.43     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036998   | 0.036998   | 0.036998   |   0.0 |  0.02
Output  | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 |   0.0 |  0.00
Modify  | 0.38236    | 0.38236    | 0.38236    |   0.0 |  0.17
Other   |            | 0.03226    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7719 ave        7719 max        7719 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:       554840 ave      554840 max      554840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554840
Ave neighs/atom = 69.355
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 = 253.143852293822, Press = 0.833321259699442
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.137 | 8.137 | 8.137 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -36500.67      -36500.67      -36757.73      -36757.73       248.61922      248.61922      160378.82      160378.82      249.45775      249.45775    
     11000  -36500.343     -36500.343     -36766.365     -36766.365      257.28641      257.28641      160485.54      160485.54     -394.25989     -394.25989    
Loop time of 214.905 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.402 ns/day, 59.696 hours/ns, 4.653 timesteps/s
87.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 214.52     | 214.52     | 214.52     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037756   | 0.037756   | 0.037756   |   0.0 |  0.02
Output  | 8.8095e-05 | 8.8095e-05 | 8.8095e-05 |   0.0 |  0.00
Modify  | 0.31847    | 0.31847    | 0.31847    |   0.0 |  0.15
Other   |            | 0.03107    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7722 ave        7722 max        7722 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:       555006 ave      555006 max      555006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555006
Ave neighs/atom = 69.37575
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 = 253.183016619084, Press = 0.300939717076073
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.139 | 8.139 | 8.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -36500.343     -36500.343     -36766.365     -36766.365      257.28641      257.28641      160485.54      160485.54     -394.25989     -394.25989    
     12000  -36505.034     -36505.034     -36760.56      -36760.56       247.13546      247.13546      160370.24      160370.24      312.03708      312.03708    
Loop time of 178.037 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.485 ns/day, 49.455 hours/ns, 5.617 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 177.69     | 177.69     | 177.69     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035502   | 0.035502   | 0.035502   |   0.0 |  0.02
Output  | 8.1744e-05 | 8.1744e-05 | 8.1744e-05 |   0.0 |  0.00
Modify  | 0.27732    | 0.27732    | 0.27732    |   0.0 |  0.16
Other   |            | 0.02905    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7738 ave        7738 max        7738 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:       555250 ave      555250 max      555250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555250
Ave neighs/atom = 69.40625
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 = 253.336169022867, Press = -0.422375248381793
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.139 | 8.139 | 8.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -36505.034     -36505.034     -36760.56      -36760.56       247.13546      247.13546      160370.24      160370.24      312.03708      312.03708    
     13000  -36498.202     -36498.202     -36758.88      -36758.88       252.11837      252.11837      160475.72      160475.72     -218.16253     -218.16253    
Loop time of 167.729 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.515 ns/day, 46.591 hours/ns, 5.962 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 167.41     | 167.41     | 167.41     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033412   | 0.033412   | 0.033412   |   0.0 |  0.02
Output  | 7.8928e-05 | 7.8928e-05 | 7.8928e-05 |   0.0 |  0.00
Modify  | 0.26138    | 0.26138    | 0.26138    |   0.0 |  0.16
Other   |            | 0.02742    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7726 ave        7726 max        7726 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:       555412 ave      555412 max      555412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555412
Ave neighs/atom = 69.4265
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 = 253.367289890085, Press = 1.05413674399941
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.139 | 8.139 | 8.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -36498.202     -36498.202     -36758.88      -36758.88       252.11837      252.11837      160475.72      160475.72     -218.16253     -218.16253    
     14000  -36503.597     -36503.597     -36758.945     -36758.945      246.96312      246.96312      160428.93      160428.93     -111.83946     -111.83946    
Loop time of 168.255 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.514 ns/day, 46.737 hours/ns, 5.943 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 167.93     | 167.93     | 167.93     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03287    | 0.03287    | 0.03287    |   0.0 |  0.02
Output  | 8.0691e-05 | 8.0691e-05 | 8.0691e-05 |   0.0 |  0.00
Modify  | 0.26108    | 0.26108    | 0.26108    |   0.0 |  0.16
Other   |            | 0.02677    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7733 ave        7733 max        7733 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:       554812 ave      554812 max      554812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554812
Ave neighs/atom = 69.3515
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 = 253.33309113434, Press = -1.26579311312827
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.139 | 8.139 | 8.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -36503.597     -36503.597     -36758.945     -36758.945      246.96312      246.96312      160428.93      160428.93     -111.83946     -111.83946    
     15000  -36504.28      -36504.28      -36765.738     -36765.738      252.87229      252.87229      160438.29      160438.29     -193.48381     -193.48381    
Loop time of 168.539 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.513 ns/day, 46.816 hours/ns, 5.933 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 168.21     | 168.21     | 168.21     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03344    | 0.03344    | 0.03344    |   0.0 |  0.02
Output  | 9.1161e-05 | 9.1161e-05 | 9.1161e-05 |   0.0 |  0.00
Modify  | 0.26381    | 0.26381    | 0.26381    |   0.0 |  0.16
Other   |            | 0.02814    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7723 ave        7723 max        7723 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:       554678 ave      554678 max      554678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554678
Ave neighs/atom = 69.33475
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 = 253.309788204939, Press = 1.77240608139156
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.138 | 8.138 | 8.138 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -36504.28      -36504.28      -36765.738     -36765.738      252.87229      252.87229      160438.29      160438.29     -193.48381     -193.48381    
     16000  -36503.236     -36503.236     -36765.163     -36765.163      253.3261       253.3261       160411.29      160411.29     -13.441769     -13.441769    
Loop time of 168.176 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.514 ns/day, 46.715 hours/ns, 5.946 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 167.85     | 167.85     | 167.85     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032918   | 0.032918   | 0.032918   |   0.0 |  0.02
Output  | 8.3567e-05 | 8.3567e-05 | 8.3567e-05 |   0.0 |  0.00
Modify  | 0.2612     | 0.2612     | 0.2612     |   0.0 |  0.16
Other   |            | 0.02732    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7660 ave        7660 max        7660 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:       555074 ave      555074 max      555074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555074
Ave neighs/atom = 69.38425
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 = 253.240281799421, Press = -1.54421452854083
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.139 | 8.139 | 8.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -36503.236     -36503.236     -36765.163     -36765.163      253.3261       253.3261       160411.29      160411.29     -13.441769     -13.441769    
     17000  -36501.027     -36501.027     -36763.421     -36763.421      253.77796      253.77796      160484.6       160484.6      -360.79585     -360.79585    
Loop time of 167.873 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.515 ns/day, 46.631 hours/ns, 5.957 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 167.54     | 167.54     | 167.54     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034869   | 0.034869   | 0.034869   |   0.0 |  0.02
Output  | 0.00010997 | 0.00010997 | 0.00010997 |   0.0 |  0.00
Modify  | 0.27211    | 0.27211    | 0.27211    |   0.0 |  0.16
Other   |            | 0.02823    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7677 ave        7677 max        7677 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:       555166 ave      555166 max      555166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555166
Ave neighs/atom = 69.39575
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 = 253.287375313021, Press = 1.5827722610311
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.138 | 8.138 | 8.138 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -36501.027     -36501.027     -36763.421     -36763.421      253.77796      253.77796      160484.6       160484.6      -360.79585     -360.79585    
     18000  -36497.615     -36497.615     -36759.975     -36759.975      253.74512      253.74512      160382.11      160382.11      318.7891       318.7891     
Loop time of 167.207 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.517 ns/day, 46.446 hours/ns, 5.981 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    | 166.89     | 166.89     | 166.89     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030855   | 0.030855   | 0.030855   |   0.0 |  0.02
Output  | 0.0001351  | 0.0001351  | 0.0001351  |   0.0 |  0.00
Modify  | 0.25972    | 0.25972    | 0.25972    |   0.0 |  0.16
Other   |            | 0.02367    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7654 ave        7654 max        7654 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:       555194 ave      555194 max      555194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555194
Ave neighs/atom = 69.39925
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 = 253.321555491973, Press = -0.843604128933671
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.139 | 8.139 | 8.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -36497.615     -36497.615     -36759.975     -36759.975      253.74512      253.74512      160382.11      160382.11      318.7891       318.7891     
     19000  -36505.168     -36505.168     -36765.394     -36765.394      251.6813       251.6813       160443.97      160443.97     -130.19545     -130.19545    
Loop time of 167.098 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.517 ns/day, 46.416 hours/ns, 5.985 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    | 166.78     | 166.78     | 166.78     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031214   | 0.031214   | 0.031214   |   0.0 |  0.02
Output  | 8.1664e-05 | 8.1664e-05 | 8.1664e-05 |   0.0 |  0.00
Modify  | 0.25795    | 0.25795    | 0.25795    |   0.0 |  0.15
Other   |            | 0.02403    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7744 ave        7744 max        7744 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:       555102 ave      555102 max      555102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555102
Ave neighs/atom = 69.38775
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 = 253.378455403848, Press = 0.865409243518728
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.138 | 8.138 | 8.138 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -36505.168     -36505.168     -36765.394     -36765.394      251.6813       251.6813       160443.97      160443.97     -130.19545     -130.19545    
     20000  -36502.602     -36502.602     -36762.957     -36762.957      251.80569      251.80569      160441.07      160441.07     -72.965867     -72.965867    
Loop time of 166.991 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.517 ns/day, 46.386 hours/ns, 5.988 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    | 166.68     | 166.68     | 166.68     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030909   | 0.030909   | 0.030909   |   0.0 |  0.02
Output  | 8.1112e-05 | 8.1112e-05 | 8.1112e-05 |   0.0 |  0.00
Modify  | 0.25787    | 0.25787    | 0.25787    |   0.0 |  0.15
Other   |            | 0.0239     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7638 ave        7638 max        7638 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:       555392 ave      555392 max      555392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555392
Ave neighs/atom = 69.424
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 = 253.360880736746, Press = -0.207980612251683
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.139 | 8.139 | 8.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -36502.602     -36502.602     -36762.957     -36762.957      251.80569      251.80569      160441.07      160441.07     -72.965867     -72.965867    
     21000  -36502.652     -36502.652     -36762.164     -36762.164      250.99088      250.99088      160399.39      160399.39      164.15291      164.15291    
Loop time of 166.943 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.518 ns/day, 46.373 hours/ns, 5.990 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    | 166.63     | 166.63     | 166.63     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031333   | 0.031333   | 0.031333   |   0.0 |  0.02
Output  | 8.6002e-05 | 8.6002e-05 | 8.6002e-05 |   0.0 |  0.00
Modify  | 0.25824    | 0.25824    | 0.25824    |   0.0 |  0.15
Other   |            | 0.0237     |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7721 ave        7721 max        7721 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:       555260 ave      555260 max      555260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555260
Ave neighs/atom = 69.4075
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 = 253.311220161688, Press = 0.21698646616345
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.139 | 8.139 | 8.139 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -36502.652     -36502.652     -36762.164     -36762.164      250.99088      250.99088      160399.39      160399.39      164.15291      164.15291    
     22000  -36505.065     -36505.065     -36763.913     -36763.913      250.34759      250.34759      160482.57      160482.57     -373.96916     -373.96916    
Loop time of 166.981 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.517 ns/day, 46.384 hours/ns, 5.989 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    | 166.67     | 166.67     | 166.67     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031071   | 0.031071   | 0.031071   |   0.0 |  0.02
Output  | 8.3537e-05 | 8.3537e-05 | 8.3537e-05 |   0.0 |  0.00
Modify  | 0.25851    | 0.25851    | 0.25851    |   0.0 |  0.15
Other   |            | 0.02336    |            |       |  0.01

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           7696 ave        7696 max        7696 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:       554958 ave      554958 max      554958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554958
Ave neighs/atom = 69.36975
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
160423.711164044

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0