# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.4522534608840942*${_u_distance}
variable latticeconst_converted equal 3.4522534608840942*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.45225346088409
Lattice spacing in x,y,z = 3.4522535 3.4522535 3.4522535
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (34.522535 34.522535 34.522535)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0 0 0) to (34.522535 34.522535 34.522535)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 6.941*${_u_mass}
variable mass_converted equal 6.941*1

kim_interactions Li

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

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


mass          1 ${mass_converted}
mass          1 6.941

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 41144.1430241516    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 41144.1430241516/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 41144.1430241516/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 41144.1430241516/(1*1*${_u_distance})
variable      V0_metal equal 41144.1430241516/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 41144.1430241516*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 41144.1430241516 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 11 11 11
  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) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -3213.681      -3213.681      -3294.5961     -3294.5961      313.15         313.15         41144.143      41144.143      2100.5917      2100.5917    
      1000  -3128.5028     -3128.5028     -3208.7277     -3208.7277      310.47839      310.47839      42969.359      42969.359      205.70793      205.70793    
Loop time of 142.458 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.606 ns/day, 39.572 hours/ns, 7.020 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.38     | 141.38     | 141.38     |   0.0 | 99.25
Neigh   | 0.50749    | 0.50749    | 0.50749    |   0.0 |  0.36
Comm    | 0.098349   | 0.098349   | 0.098349   |   0.0 |  0.07
Output  | 0.00021134 | 0.00021134 | 0.00021134 |   0.0 |  0.00
Modify  | 0.40935    | 0.40935    | 0.40935    |   0.0 |  0.29
Other   |            | 0.05832    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3134 ave        3134 max        3134 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:       119130 ave      119130 max      119130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119130
Ave neighs/atom = 59.565
Neighbor list builds = 22
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 = 11 11 11
  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) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -3128.5028     -3128.5028     -3208.7277     -3208.7277      310.47839      310.47839      42969.359      42969.359      205.70793      205.70793    
      2000  -3134.3674     -3134.3674     -3216.5127     -3216.5127      317.91099      317.91099      42973.308      42973.308     -49.325723     -49.325723    
Loop time of 131.646 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.656 ns/day, 36.568 hours/ns, 7.596 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.6      | 130.6      | 130.6      |   0.0 | 99.20
Neigh   | 0.53394    | 0.53394    | 0.53394    |   0.0 |  0.41
Comm    | 0.090806   | 0.090806   | 0.090806   |   0.0 |  0.07
Output  | 0.0003134  | 0.0003134  | 0.0003134  |   0.0 |  0.00
Modify  | 0.36792    | 0.36792    | 0.36792    |   0.0 |  0.28
Other   |            | 0.0556     |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3137 ave        3137 max        3137 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:       119040 ave      119040 max      119040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119040
Ave neighs/atom = 59.52
Neighbor list builds = 24
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 = 11 11 11
  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) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -3134.3674     -3134.3674     -3216.5127     -3216.5127      317.91099      317.91099      42973.308      42973.308     -49.325723     -49.325723    
      3000  -3127.919      -3127.919      -3208.9761     -3208.9761      313.69954      313.69954      43149.15       43149.15      -278.9654      -278.9654     
Loop time of 144.527 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.598 ns/day, 40.146 hours/ns, 6.919 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 143.41     | 143.41     | 143.41     |   0.0 | 99.22
Neigh   | 0.53951    | 0.53951    | 0.53951    |   0.0 |  0.37
Comm    | 0.10095    | 0.10095    | 0.10095    |   0.0 |  0.07
Output  | 0.00020426 | 0.00020426 | 0.00020426 |   0.0 |  0.00
Modify  | 0.42251    | 0.42251    | 0.42251    |   0.0 |  0.29
Other   |            | 0.05838    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3176 ave        3176 max        3176 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:       118922 ave      118922 max      118922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118922
Ave neighs/atom = 59.461
Neighbor list builds = 23
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 = 11 11 11
  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) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -3127.919      -3127.919      -3208.9761     -3208.9761      313.69954      313.69954      43149.15       43149.15      -278.9654      -278.9654     
      4000  -3133.2929     -3133.2929     -3215.0696     -3215.0696      316.48422      316.48422      42948.534      42948.534      2.9228521      2.9228521    
Loop time of 123.257 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.701 ns/day, 34.238 hours/ns, 8.113 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.27     | 122.27     | 122.27     |   0.0 | 99.20
Neigh   | 0.51599    | 0.51599    | 0.51599    |   0.0 |  0.42
Comm    | 0.085571   | 0.085571   | 0.085571   |   0.0 |  0.07
Output  | 0.00020714 | 0.00020714 | 0.00020714 |   0.0 |  0.00
Modify  | 0.33462    | 0.33462    | 0.33462    |   0.0 |  0.27
Other   |            | 0.0537     |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3128 ave        3128 max        3128 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:       119132 ave      119132 max      119132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119132
Ave neighs/atom = 59.566
Neighbor list builds = 24
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 = 11 11 11
  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) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -3133.2929     -3133.2929     -3215.0696     -3215.0696      316.48422      316.48422      42948.534      42948.534      2.9228521      2.9228521    
      5000  -3128.011      -3128.011      -3210.826      -3210.826       320.50254      320.50254      43021.501      43021.501     -20.654454     -20.654454    
Loop time of 123.484 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.700 ns/day, 34.301 hours/ns, 8.098 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.51     | 122.51     | 122.51     |   0.0 | 99.21
Neigh   | 0.49599    | 0.49599    | 0.49599    |   0.0 |  0.40
Comm    | 0.085741   | 0.085741   | 0.085741   |   0.0 |  0.07
Output  | 0.00016848 | 0.00016848 | 0.00016848 |   0.0 |  0.00
Modify  | 0.33767    | 0.33767    | 0.33767    |   0.0 |  0.27
Other   |            | 0.05368    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3156 ave        3156 max        3156 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:       119118 ave      119118 max      119118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119118
Ave neighs/atom = 59.559
Neighbor list builds = 23
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 = 317.729237215431, Press = -38.3873840355681
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 = 11 11 11
  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) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -3128.011      -3128.011      -3210.826      -3210.826       320.50254      320.50254      43021.501      43021.501     -20.654454     -20.654454    
      6000  -3131.5846     -3131.5846     -3213.6787     -3213.6787      317.71243      317.71243      42872.453      42872.453      304.52901      304.52901    
Loop time of 124.113 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.696 ns/day, 34.476 hours/ns, 8.057 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.08     | 123.08     | 123.08     |   0.0 | 99.16
Neigh   | 0.53778    | 0.53778    | 0.53778    |   0.0 |  0.43
Comm    | 0.086598   | 0.086598   | 0.086598   |   0.0 |  0.07
Output  | 0.00016732 | 0.00016732 | 0.00016732 |   0.0 |  0.00
Modify  | 0.35764    | 0.35764    | 0.35764    |   0.0 |  0.29
Other   |            | 0.05452    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3133 ave        3133 max        3133 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:       119076 ave      119076 max      119076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119076
Ave neighs/atom = 59.538
Neighbor list builds = 25
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 = 315.83614657401, Press = 12.4227616709248
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 = 11 11 11
  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) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -3131.5846     -3131.5846     -3213.6787     -3213.6787      317.71243      317.71243      42872.453      42872.453      304.52901      304.52901    
      7000  -3133.6655     -3133.6655     -3213.8974     -3213.8974      310.50584      310.50584      42981.971      42981.971     -47.537562     -47.537562    
Loop time of 123.629 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.699 ns/day, 34.341 hours/ns, 8.089 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.64     | 122.64     | 122.64     |   0.0 | 99.20
Neigh   | 0.49452    | 0.49452    | 0.49452    |   0.0 |  0.40
Comm    | 0.085138   | 0.085138   | 0.085138   |   0.0 |  0.07
Output  | 0.00016885 | 0.00016885 | 0.00016885 |   0.0 |  0.00
Modify  | 0.3548     | 0.3548     | 0.3548     |   0.0 |  0.29
Other   |            | 0.05416    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3149 ave        3149 max        3149 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:       119116 ave      119116 max      119116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119116
Ave neighs/atom = 59.558
Neighbor list builds = 23
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 = 313.091360967206, Press = 26.3617323527191
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 = 11 11 11
  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) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -3133.6655     -3133.6655     -3213.8974     -3213.8974      310.50584      310.50584      42981.971      42981.971     -47.537562     -47.537562    
      8000  -3135.7383     -3135.7383     -3213.5396     -3213.5396      301.09909      301.09909      43047.07       43047.07      -319.93491     -319.93491    
Loop time of 123.175 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.701 ns/day, 34.215 hours/ns, 8.119 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.17     | 122.17     | 122.17     |   0.0 | 99.18
Neigh   | 0.51436    | 0.51436    | 0.51436    |   0.0 |  0.42
Comm    | 0.085153   | 0.085153   | 0.085153   |   0.0 |  0.07
Output  | 0.00016904 | 0.00016904 | 0.00016904 |   0.0 |  0.00
Modify  | 0.35467    | 0.35467    | 0.35467    |   0.0 |  0.29
Other   |            | 0.05396    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3130 ave        3130 max        3130 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:       118970 ave      118970 max      118970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118970
Ave neighs/atom = 59.485
Neighbor list builds = 24
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 = 313.107313741187, Press = 2.374201796026
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 = 11 11 11
  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) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -3135.7383     -3135.7383     -3213.5396     -3213.5396      301.09909      301.09909      43047.07       43047.07      -319.93491     -319.93491    
      9000  -3129.732      -3129.732      -3210.0445     -3210.0445      310.81746      310.81746      43124.197      43124.197     -277.92035     -277.92035    
Loop time of 123.299 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.701 ns/day, 34.250 hours/ns, 8.110 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.31     | 122.31     | 122.31     |   0.0 | 99.20
Neigh   | 0.49334    | 0.49334    | 0.49334    |   0.0 |  0.40
Comm    | 0.08558    | 0.08558    | 0.08558    |   0.0 |  0.07
Output  | 0.00016829 | 0.00016829 | 0.00016829 |   0.0 |  0.00
Modify  | 0.35411    | 0.35411    | 0.35411    |   0.0 |  0.29
Other   |            | 0.05384    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3143 ave        3143 max        3143 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:       119058 ave      119058 max      119058 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119058
Ave neighs/atom = 59.529
Neighbor list builds = 23
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 = 312.44053103039, Press = 0.346062864661669
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 = 11 11 11
  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) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -3129.732      -3129.732      -3210.0445     -3210.0445      310.81746      310.81746      43124.197      43124.197     -277.92035     -277.92035    
     10000  -3131.8993     -3131.8993     -3211.0043     -3211.0043      306.14449      306.14449      43292.959      43292.959     -845.35442     -845.35442    
Loop time of 123.191 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.701 ns/day, 34.220 hours/ns, 8.118 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.18     | 122.18     | 122.18     |   0.0 | 99.18
Neigh   | 0.51498    | 0.51498    | 0.51498    |   0.0 |  0.42
Comm    | 0.085981   | 0.085981   | 0.085981   |   0.0 |  0.07
Output  | 0.00020018 | 0.00020018 | 0.00020018 |   0.0 |  0.00
Modify  | 0.35492    | 0.35492    | 0.35492    |   0.0 |  0.29
Other   |            | 0.05394    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3120 ave        3120 max        3120 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:       118860 ave      118860 max      118860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 118860
Ave neighs/atom = 59.43
Neighbor list builds = 24
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 = 312.210162901083, Press = -8.49280857382981
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 = 11 11 11
  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) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -3131.8993     -3131.8993     -3211.0043     -3211.0043      306.14449      306.14449      43292.959      43292.959     -845.35442     -845.35442    
     11000  -3127.4819     -3127.4819     -3209.413      -3209.413       317.08192      317.08192      43068.831      43068.831     -109.64423     -109.64423    
Loop time of 123.162 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.702 ns/day, 34.212 hours/ns, 8.119 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.15     | 122.15     | 122.15     |   0.0 | 99.18
Neigh   | 0.51449    | 0.51449    | 0.51449    |   0.0 |  0.42
Comm    | 0.085796   | 0.085796   | 0.085796   |   0.0 |  0.07
Output  | 0.00016827 | 0.00016827 | 0.00016827 |   0.0 |  0.00
Modify  | 0.35465    | 0.35465    | 0.35465    |   0.0 |  0.29
Other   |            | 0.05387    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3133 ave        3133 max        3133 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:       119126 ave      119126 max      119126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119126
Ave neighs/atom = 59.563
Neighbor list builds = 24
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 = 312.3586087918, Press = -7.66137377751303
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 = 11 11 11
  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) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -3127.4819     -3127.4819     -3209.413      -3209.413       317.08192      317.08192      43068.831      43068.831     -109.64423     -109.64423    
     12000  -3131.0619     -3131.0619     -3213.4066     -3213.4066      318.68281      318.68281      42754.654      42754.654      651.01289      651.01289    
Loop time of 123.539 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.699 ns/day, 34.316 hours/ns, 8.095 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.55     | 122.55     | 122.55     |   0.0 | 99.20
Neigh   | 0.49299    | 0.49299    | 0.49299    |   0.0 |  0.40
Comm    | 0.084742   | 0.084742   | 0.084742   |   0.0 |  0.07
Output  | 0.00016969 | 0.00016969 | 0.00016969 |   0.0 |  0.00
Modify  | 0.35479    | 0.35479    | 0.35479    |   0.0 |  0.29
Other   |            | 0.05397    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3151 ave        3151 max        3151 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:       119240 ave      119240 max      119240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119240
Ave neighs/atom = 59.62
Neighbor list builds = 23
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 = 312.733971751726, Press = -0.656611654837539
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 = 11 11 11
  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) = 3.702 | 3.702 | 3.702 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -3131.0619     -3131.0619     -3213.4066     -3213.4066      318.68281      318.68281      42754.654      42754.654      651.01289      651.01289    
     13000  -3130.2144     -3130.2144     -3209.1789     -3209.1789      305.60096      305.60096      42959.915      42959.915      167.25969      167.25969    
Loop time of 123.281 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.701 ns/day, 34.245 hours/ns, 8.112 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.29     | 122.29     | 122.29     |   0.0 | 99.20
Neigh   | 0.49324    | 0.49324    | 0.49324    |   0.0 |  0.40
Comm    | 0.084991   | 0.084991   | 0.084991   |   0.0 |  0.07
Output  | 0.00016925 | 0.00016925 | 0.00016925 |   0.0 |  0.00
Modify  | 0.35508    | 0.35508    | 0.35508    |   0.0 |  0.29
Other   |            | 0.05422    |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3178 ave        3178 max        3178 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:       119216 ave      119216 max      119216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 119216
Ave neighs/atom = 59.608
Neighbor list builds = 23
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
42993.3071293723

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0