# 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 5.430999547243119*${_u_distance}
variable latticeconst_converted equal 5.430999547243119*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43099954724312
Lattice spacing in x,y,z = 5.4309995 5.4309995 5.4309995
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.309995 54.309995 54.309995)
  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 (54.309995 54.309995 54.309995)
  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_HuangDongLiu_2018_Si__MO_050147023220_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 160191.437927777    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.437927777/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.437927777/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.437927777/(1*1*${_u_distance})
variable      V0_metal equal 160191.437927777/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160191.437927777*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160191.437927777 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_050147023220_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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      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  -36757.576     -36757.576     -37040         -37040          273.15         273.15         160191.44      160191.44      1883.1397      1883.1397    
      1000  -36448.921     -36448.921     -36745.609     -36745.609      286.94564      286.94564      161594.56      161594.56     -115.87081     -115.87081    
Loop time of 47.1836 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.831 ns/day, 13.107 hours/ns, 21.194 timesteps/s
66.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.736     | 46.736     | 46.736     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036316   | 0.036316   | 0.036316   |   0.0 |  0.08
Output  | 0.00020708 | 0.00020708 | 0.00020708 |   0.0 |  0.00
Modify  | 0.36127    | 0.36127    | 0.36127    |   0.0 |  0.77
Other   |            | 0.0493     |            |       |  0.10

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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -36448.921     -36448.921     -36745.609     -36745.609      286.94564      286.94564      161594.56      161594.56     -115.87081     -115.87081    
      2000  -36480.833     -36480.833     -36760.942     -36760.942      270.91111      270.91111      161575.65      161575.65     -509.44107     -509.44107    
Loop time of 81.2217 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.064 ns/day, 22.562 hours/ns, 12.312 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.606     | 80.606     | 80.606     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062381   | 0.062381   | 0.062381   |   0.0 |  0.08
Output  | 0.00013548 | 0.00013548 | 0.00013548 |   0.0 |  0.00
Modify  | 0.51281    | 0.51281    | 0.51281    |   0.0 |  0.63
Other   |            | 0.04023    |            |       |  0.05

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:       580518 ave      580518 max      580518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580518
Ave neighs/atom = 72.56475
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -36480.833     -36480.833     -36760.942     -36760.942      270.91111      270.91111      161575.65      161575.65     -509.44107     -509.44107    
      3000  -36465.788     -36465.788     -36759.1       -36759.1        283.68043      283.68043      161556.83      161556.83     -170.84821     -170.84821    
Loop time of 42.6922 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.024 ns/day, 11.859 hours/ns, 23.423 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.37      | 42.37      | 42.37      |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037176   | 0.037176   | 0.037176   |   0.0 |  0.09
Output  | 0.00013376 | 0.00013376 | 0.00013376 |   0.0 |  0.00
Modify  | 0.25556    | 0.25556    | 0.25556    |   0.0 |  0.60
Other   |            | 0.02976    |            |       |  0.07

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8600 ave        8600 max        8600 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:       580834 ave      580834 max      580834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580834
Ave neighs/atom = 72.60425
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -36465.788     -36465.788     -36759.1       -36759.1        283.68043      283.68043      161556.83      161556.83     -170.84821     -170.84821    
      4000  -36469.109     -36469.109     -36761.506     -36761.506      282.79608      282.79608      161501.53      161501.53      170.25871      170.25871    
Loop time of 68.3701 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.264 ns/day, 18.992 hours/ns, 14.626 timesteps/s
61.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.846     | 67.846     | 67.846     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058971   | 0.058971   | 0.058971   |   0.0 |  0.09
Output  | 0.00013438 | 0.00013438 | 0.00013438 |   0.0 |  0.00
Modify  | 0.43544    | 0.43544    | 0.43544    |   0.0 |  0.64
Other   |            | 0.02946    |            |       |  0.04

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:       580144 ave      580144 max      580144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580144
Ave neighs/atom = 72.518
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -36469.109     -36469.109     -36761.506     -36761.506      282.79608      282.79608      161501.53      161501.53      170.25871      170.25871    
      5000  -36472.482     -36472.482     -36763.795     -36763.795      281.74801      281.74801      161523.74      161523.74     -48.661012     -48.661012    
Loop time of 67.4762 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.280 ns/day, 18.743 hours/ns, 14.820 timesteps/s
61.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.024     | 67.024     | 67.024     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065952   | 0.065952   | 0.065952   |   0.0 |  0.10
Output  | 9.3785e-05 | 9.3785e-05 | 9.3785e-05 |   0.0 |  0.00
Modify  | 0.3442     | 0.3442     | 0.3442     |   0.0 |  0.51
Other   |            | 0.0416     |            |       |  0.06

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:       579902 ave      579902 max      579902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579902
Ave neighs/atom = 72.48775
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 = 274.725599267501, Press = 124.201094397718
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -36472.482     -36472.482     -36763.795     -36763.795      281.74801      281.74801      161523.74      161523.74     -48.661012     -48.661012    
      6000  -36467.927     -36467.927     -36743.618     -36743.618      266.63835      266.63835      161662.05      161662.05     -550.13797     -550.13797    
Loop time of 82.4592 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.048 ns/day, 22.905 hours/ns, 12.127 timesteps/s
50.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.857     | 81.857     | 81.857     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067387   | 0.067387   | 0.067387   |   0.0 |  0.08
Output  | 0.00010408 | 0.00010408 | 0.00010408 |   0.0 |  0.00
Modify  | 0.48753    | 0.48753    | 0.48753    |   0.0 |  0.59
Other   |            | 0.04747    |            |       |  0.06

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:       579950 ave      579950 max      579950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579950
Ave neighs/atom = 72.49375
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 = 272.991082129632, Press = 7.18723176341767
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -36467.927     -36467.927     -36743.618     -36743.618      266.63835      266.63835      161662.05      161662.05     -550.13797     -550.13797    
      7000  -36472.863     -36472.863     -36756.471     -36756.471      274.29534      274.29534      161573.96      161573.96     -242.31138     -242.31138    
Loop time of 96.7968 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.893 ns/day, 26.888 hours/ns, 10.331 timesteps/s
42.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.111     | 96.111     | 96.111     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052997   | 0.052997   | 0.052997   |   0.0 |  0.05
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.58972    | 0.58972    | 0.58972    |   0.0 |  0.61
Other   |            | 0.04318    |            |       |  0.04

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8600 ave        8600 max        8600 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:       580704 ave      580704 max      580704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580704
Ave neighs/atom = 72.588
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 = 273.145530179819, Press = -10.581068038864
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -36472.863     -36472.863     -36756.471     -36756.471      274.29534      274.29534      161573.96      161573.96     -242.31138     -242.31138    
      8000  -36465.257     -36465.257     -36756.182     -36756.182      281.37209      281.37209      161422.1       161422.1       755.66553      755.66553    
Loop time of 93.894 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.920 ns/day, 26.082 hours/ns, 10.650 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.127     | 93.127     | 93.127     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086956   | 0.086956   | 0.086956   |   0.0 |  0.09
Output  | 0.00010357 | 0.00010357 | 0.00010357 |   0.0 |  0.00
Modify  | 0.60725    | 0.60725    | 0.60725    |   0.0 |  0.65
Other   |            | 0.07296    |            |       |  0.08

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8599 ave        8599 max        8599 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:       580464 ave      580464 max      580464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580464
Ave neighs/atom = 72.558
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 = 273.109451327676, Press = 0.532941410003172
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -36465.257     -36465.257     -36756.182     -36756.182      281.37209      281.37209      161422.1       161422.1       755.66553      755.66553    
      9000  -36474.981     -36474.981     -36754.522     -36754.522      270.36163      270.36163      161520.52      161520.52     -10.138585     -10.138585    
Loop time of 81.6637 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.058 ns/day, 22.684 hours/ns, 12.245 timesteps/s
50.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.101     | 81.101     | 81.101     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068236   | 0.068236   | 0.068236   |   0.0 |  0.08
Output  | 0.00010216 | 0.00010216 | 0.00010216 |   0.0 |  0.00
Modify  | 0.45662    | 0.45662    | 0.45662    |   0.0 |  0.56
Other   |            | 0.03732    |            |       |  0.05

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8599 ave        8599 max        8599 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:       580654 ave      580654 max      580654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580654
Ave neighs/atom = 72.58175
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 = 273.11872951787, Press = 4.10171187404497
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -36474.981     -36474.981     -36754.522     -36754.522      270.36163      270.36163      161520.52      161520.52     -10.138585     -10.138585    
     10000  -36470.049     -36470.049     -36742.342     -36742.342      263.35228      263.35228      161595.39      161595.39     -234.3158      -234.3158     
Loop time of 88.5718 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.975 ns/day, 24.603 hours/ns, 11.290 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.944     | 87.944     | 87.944     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046976   | 0.046976   | 0.046976   |   0.0 |  0.05
Output  | 9.7553e-05 | 9.7553e-05 | 9.7553e-05 |   0.0 |  0.00
Modify  | 0.542      | 0.542      | 0.542      |   0.0 |  0.61
Other   |            | 0.03861    |            |       |  0.04

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8599 ave        8599 max        8599 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:       581266 ave      581266 max      581266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581266
Ave neighs/atom = 72.65825
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 = 273.156060853586, Press = 0.986941360757358
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -36470.049     -36470.049     -36742.342     -36742.342      263.35228      263.35228      161595.39      161595.39     -234.3158      -234.3158     
     11000  -36463.137     -36463.137     -36744.504     -36744.504      272.12755      272.12755      161572.06      161572.06     -96.251874     -96.251874    
Loop time of 95.2587 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.907 ns/day, 26.461 hours/ns, 10.498 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.571     | 94.571     | 94.571     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073212   | 0.073212   | 0.073212   |   0.0 |  0.08
Output  | 6.0723e-05 | 6.0723e-05 | 6.0723e-05 |   0.0 |  0.00
Modify  | 0.55459    | 0.55459    | 0.55459    |   0.0 |  0.58
Other   |            | 0.06028    |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8600 ave        8600 max        8600 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:       581696 ave      581696 max      581696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581696
Ave neighs/atom = 72.712
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 = 273.216896095943, Press = -0.374467550937528
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -36463.137     -36463.137     -36744.504     -36744.504      272.12755      272.12755      161572.06      161572.06     -96.251874     -96.251874    
     12000  -36470.47      -36470.47      -36752.739     -36752.739      273.0007       273.0007       161389.49      161389.49      945.24812      945.24812    
Loop time of 53.098 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.627 ns/day, 14.749 hours/ns, 18.833 timesteps/s
78.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.719     | 52.719     | 52.719     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036976   | 0.036976   | 0.036976   |   0.0 |  0.07
Output  | 9.9457e-05 | 9.9457e-05 | 9.9457e-05 |   0.0 |  0.00
Modify  | 0.31186    | 0.31186    | 0.31186    |   0.0 |  0.59
Other   |            | 0.02973    |            |       |  0.06

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:       581912 ave      581912 max      581912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581912
Ave neighs/atom = 72.739
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 = 273.307627282454, Press = 0.607430018041217
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -36470.47      -36470.47      -36752.739     -36752.739      273.0007       273.0007       161389.49      161389.49      945.24812      945.24812    
     13000  -36471.274     -36471.274     -36753.086     -36753.086      272.5587       272.5587       161496.32      161496.32      207.55013      207.55013    
Loop time of 53.5773 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.613 ns/day, 14.883 hours/ns, 18.665 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.15      | 53.15      | 53.15      |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035605   | 0.035605   | 0.035605   |   0.0 |  0.07
Output  | 9.8084e-05 | 9.8084e-05 | 9.8084e-05 |   0.0 |  0.00
Modify  | 0.34314    | 0.34314    | 0.34314    |   0.0 |  0.64
Other   |            | 0.04811    |            |       |  0.09

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:       581638 ave      581638 max      581638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581638
Ave neighs/atom = 72.70475
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 = 273.360505548088, Press = 4.23022920408256
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -36471.274     -36471.274     -36753.086     -36753.086      272.5587       272.5587       161496.32      161496.32      207.55013      207.55013    
     14000  -36469.892     -36469.892     -36750.08      -36750.08       270.98759      270.98759      161646.17      161646.17     -602.43218     -602.43218    
Loop time of 87.2997 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.990 ns/day, 24.250 hours/ns, 11.455 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.708     | 86.708     | 86.708     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056975   | 0.056975   | 0.056975   |   0.0 |  0.07
Output  | 0.00015946 | 0.00015946 | 0.00015946 |   0.0 |  0.00
Modify  | 0.48145    | 0.48145    | 0.48145    |   0.0 |  0.55
Other   |            | 0.05321    |            |       |  0.06

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8600 ave        8600 max        8600 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:       581772 ave      581772 max      581772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581772
Ave neighs/atom = 72.7215
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 = 273.302100848628, Press = 0.808596456062211
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -36469.892     -36469.892     -36750.08      -36750.08       270.98759      270.98759      161646.17      161646.17     -602.43218     -602.43218    
     15000  -36470.162     -36470.162     -36749.968     -36749.968      270.61819      270.61819      161557.06      161557.06     -73.535478     -73.535478    
Loop time of 76.3727 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.131 ns/day, 21.215 hours/ns, 13.094 timesteps/s
54.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.836     | 75.836     | 75.836     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062936   | 0.062936   | 0.062936   |   0.0 |  0.08
Output  | 9.8635e-05 | 9.8635e-05 | 9.8635e-05 |   0.0 |  0.00
Modify  | 0.42367    | 0.42367    | 0.42367    |   0.0 |  0.55
Other   |            | 0.05039    |            |       |  0.07

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:       580860 ave      580860 max      580860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580860
Ave neighs/atom = 72.6075
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 = 273.41561334402, Press = -0.718193867393154
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -36470.162     -36470.162     -36749.968     -36749.968      270.61819      270.61819      161557.06      161557.06     -73.535478     -73.535478    
     16000  -36465.897     -36465.897     -36749.058     -36749.058      273.86265      273.86265      161477.12      161477.12      476.29927      476.29927    
Loop time of 73.9741 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.168 ns/day, 20.548 hours/ns, 13.518 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    | 73.395     | 73.395     | 73.395     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052      | 0.052      | 0.052      |   0.0 |  0.07
Output  | 0.00010145 | 0.00010145 | 0.00010145 |   0.0 |  0.00
Modify  | 0.44559    | 0.44559    | 0.44559    |   0.0 |  0.60
Other   |            | 0.08145    |            |       |  0.11

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:       581192 ave      581192 max      581192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581192
Ave neighs/atom = 72.649
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 = 273.416356365466, Press = 0.253797074916009
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -36465.897     -36465.897     -36749.058     -36749.058      273.86265      273.86265      161477.12      161477.12      476.29927      476.29927    
     17000  -36474.873     -36474.873     -36760.477     -36760.477      276.22588      276.22588      161497.21      161497.21      140.1399       140.1399     
Loop time of 73.4867 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.176 ns/day, 20.413 hours/ns, 13.608 timesteps/s
56.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.004     | 73.004     | 73.004     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063352   | 0.063352   | 0.063352   |   0.0 |  0.09
Output  | 6.0603e-05 | 6.0603e-05 | 6.0603e-05 |   0.0 |  0.00
Modify  | 0.38264    | 0.38264    | 0.38264    |   0.0 |  0.52
Other   |            | 0.03631    |            |       |  0.05

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:       581364 ave      581364 max      581364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581364
Ave neighs/atom = 72.6705
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 = 273.362325481073, Press = 1.62933706526274
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -36474.873     -36474.873     -36760.477     -36760.477      276.22588      276.22588      161497.21      161497.21      140.1399       140.1399     
     18000  -36469.83      -36469.83      -36751.993     -36751.993      272.89769      272.89769      161772.34      161772.34     -1393.0006     -1393.0006    
Loop time of 59.1467 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.461 ns/day, 16.430 hours/ns, 16.907 timesteps/s
70.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.743     | 58.743     | 58.743     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035776   | 0.035776   | 0.035776   |   0.0 |  0.06
Output  | 0.00010982 | 0.00010982 | 0.00010982 |   0.0 |  0.00
Modify  | 0.33059    | 0.33059    | 0.33059    |   0.0 |  0.56
Other   |            | 0.03767    |            |       |  0.06

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:       579894 ave      579894 max      579894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579894
Ave neighs/atom = 72.48675
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 = 273.29899131109, Press = 1.28262549102721
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -36469.83      -36469.83      -36751.993     -36751.993      272.89769      272.89769      161772.34      161772.34     -1393.0006     -1393.0006    
     19000  -36470.652     -36470.652     -36745.601     -36745.601      265.92003      265.92003      161603.13      161603.13     -299.03474     -299.03474    
Loop time of 63.2676 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.366 ns/day, 17.574 hours/ns, 15.806 timesteps/s
64.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.745     | 62.745     | 62.745     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04471    | 0.04471    | 0.04471    |   0.0 |  0.07
Output  | 9.6431e-05 | 9.6431e-05 | 9.6431e-05 |   0.0 |  0.00
Modify  | 0.41248    | 0.41248    | 0.41248    |   0.0 |  0.65
Other   |            | 0.06528    |            |       |  0.10

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8600 ave        8600 max        8600 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:       579438 ave      579438 max      579438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579438
Ave neighs/atom = 72.42975
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 = 273.295243032957, Press = -0.868194067697733
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -36470.652     -36470.652     -36745.601     -36745.601      265.92003      265.92003      161603.13      161603.13     -299.03474     -299.03474    
     20000  -36469.378     -36469.378     -36754.302     -36754.302      275.56783      275.56783      161476.17      161476.17      395.38396      395.38396    
Loop time of 52.6977 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.640 ns/day, 14.638 hours/ns, 18.976 timesteps/s
79.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.295     | 52.295     | 52.295     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036195   | 0.036195   | 0.036195   |   0.0 |  0.07
Output  | 7.458e-05  | 7.458e-05  | 7.458e-05  |   0.0 |  0.00
Modify  | 0.32738    | 0.32738    | 0.32738    |   0.0 |  0.62
Other   |            | 0.03914    |            |       |  0.07

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8597 ave        8597 max        8597 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:       581160 ave      581160 max      581160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581160
Ave neighs/atom = 72.645
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
161542.179426346

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0