# 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 4.044527357816695*${_u_distance}
variable latticeconst_converted equal 4.044527357816695*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04452735781669
Lattice spacing in x,y,z = 4.0445274 4.0445274 4.0445274
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.445274 40.445274 40.445274)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.445274 40.445274 40.445274)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al

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

kim interactions Al
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_SongMendelev_2021_AlSm__MO_722733117926_000
pair_coeff * * Al
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66161.1936860816    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66161.1936860816/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66161.1936860816/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66161.1936860816/(1*1*${_u_distance})
variable      V0_metal equal 66161.1936860816/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66161.1936860816*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66161.1936860816 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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_722733117926_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13075.144   -13075.144   -13247.353   -13247.353       333.15       333.15    66161.194    66161.194    2780.1705    2780.1705 
    1000   -12888.421   -12888.421   -13065.781   -13065.781    343.11542    343.11542    68248.147    68248.147    1394.4678    1394.4678 
Loop time of 124.622 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.693 ns/day, 34.617 hours/ns, 8.024 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    | 123.51     | 123.51     | 123.51     |   0.0 | 99.11
Neigh   | 0.11887    | 0.11887    | 0.11887    |   0.0 |  0.10
Comm    | 0.20547    | 0.20547    | 0.20547    |   0.0 |  0.16
Output  | 0.00027279 | 0.00027279 | 0.00027279 |   0.0 |  0.00
Modify  | 0.68645    | 0.68645    | 0.68645    |   0.0 |  0.55
Other   |            | 0.103      |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8272.00 ave        8272 max        8272 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      943134.0 ave      943134 max      943134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943134
Ave neighs/atom = 235.78350
Neighbor list builds = 1
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -12888.421   -12888.421   -13065.781   -13065.781    343.11542    343.11542    68248.147    68248.147    1394.4678    1394.4678 
    2000   -12906.009   -12906.009   -13073.706   -13073.706    324.41942    324.41942    68254.306    68254.306    323.51458    323.51458 
Loop time of 126.186 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.685 ns/day, 35.052 hours/ns, 7.925 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    | 125.19     | 125.19     | 125.19     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20258    | 0.20258    | 0.20258    |   0.0 |  0.16
Output  | 0.00021863 | 0.00021863 | 0.00021863 |   0.0 |  0.00
Modify  | 0.69256    | 0.69256    | 0.69256    |   0.0 |  0.55
Other   |            | 0.1037     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8258.00 ave        8258 max        8258 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      941504.0 ave      941504 max      941504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941504
Ave neighs/atom = 235.37600
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -12906.009   -12906.009   -13073.706   -13073.706    324.41942    324.41942    68254.306    68254.306    323.51458    323.51458 
    3000   -12898.894   -12898.894   -13070.137   -13070.137     331.2801     331.2801    68307.552    68307.552   -142.73133   -142.73133 
Loop time of 132.406 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.653 ns/day, 36.779 hours/ns, 7.553 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    | 131.38     | 131.38     | 131.38     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20647    | 0.20647    | 0.20647    |   0.0 |  0.16
Output  | 0.00021688 | 0.00021688 | 0.00021688 |   0.0 |  0.00
Modify  | 0.71693    | 0.71693    | 0.71693    |   0.0 |  0.54
Other   |            | 0.105      |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8238.00 ave        8238 max        8238 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      941176.0 ave      941176 max      941176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941176
Ave neighs/atom = 235.29400
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -12898.894   -12898.894   -13070.137   -13070.137     331.2801     331.2801    68307.552    68307.552   -142.73133   -142.73133 
    4000   -12898.563   -12898.563   -13069.594   -13069.594    330.87034    330.87034    68253.538    68253.538    725.66056    725.66056 
Loop time of 128.619 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.672 ns/day, 35.728 hours/ns, 7.775 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    | 127.61     | 127.61     | 127.61     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20381    | 0.20381    | 0.20381    |   0.0 |  0.16
Output  | 0.00026151 | 0.00026151 | 0.00026151 |   0.0 |  0.00
Modify  | 0.70229    | 0.70229    | 0.70229    |   0.0 |  0.55
Other   |            | 0.1045     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8235.00 ave        8235 max        8235 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      940796.0 ave      940796 max      940796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940796
Ave neighs/atom = 235.19900
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -12898.563   -12898.563   -13069.594   -13069.594    330.87034    330.87034    68253.538    68253.538    725.66056    725.66056 
    5000   -12902.606   -12902.606   -13071.052   -13071.052    325.87025    325.87025    68277.857    68277.857    138.62467    138.62467 
Loop time of 130.748 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.661 ns/day, 36.319 hours/ns, 7.648 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    | 129.72     | 129.72     | 129.72     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2064     | 0.2064     | 0.2064     |   0.0 |  0.16
Output  | 0.00018173 | 0.00018173 | 0.00018173 |   0.0 |  0.00
Modify  | 0.71334    | 0.71334    | 0.71334    |   0.0 |  0.55
Other   |            | 0.1049     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8260.00 ave        8260 max        8260 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      941290.0 ave      941290 max      941290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941290
Ave neighs/atom = 235.32250
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 = 333.993471032757, Press = 202.001104126736
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -12902.606   -12902.606   -13071.052   -13071.052    325.87025    325.87025    68277.857    68277.857    138.62467    138.62467 
    6000   -12897.425   -12897.425   -13069.048   -13069.048    332.01646    332.01646    68324.617    68324.617   -293.48441   -293.48441 
Loop time of 127.114 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.680 ns/day, 35.309 hours/ns, 7.867 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    | 126.09     | 126.09     | 126.09     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20149    | 0.20149    | 0.20149    |   0.0 |  0.16
Output  | 0.00023585 | 0.00023585 | 0.00023585 |   0.0 |  0.00
Modify  | 0.71763    | 0.71763    | 0.71763    |   0.0 |  0.56
Other   |            | 0.1042     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8228.00 ave        8228 max        8228 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      940976.0 ave      940976 max      940976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940976
Ave neighs/atom = 235.24400
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 = 332.788183126243, Press = 21.3354842376769
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -12897.425   -12897.425   -13069.048   -13069.048    332.01646    332.01646    68324.617    68324.617   -293.48441   -293.48441 
    7000   -12903.962   -12903.962   -13073.824   -13073.824    328.60944    328.60944    68256.239    68256.239    138.54954    138.54954 
Loop time of 126.065 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.685 ns/day, 35.018 hours/ns, 7.932 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    | 125.04     | 125.04     | 125.04     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20184    | 0.20184    | 0.20184    |   0.0 |  0.16
Output  | 0.00021872 | 0.00021872 | 0.00021872 |   0.0 |  0.00
Modify  | 0.71535    | 0.71535    | 0.71535    |   0.0 |  0.57
Other   |            | 0.1041     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8269.00 ave        8269 max        8269 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      940582.0 ave      940582 max      940582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940582
Ave neighs/atom = 235.14550
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 = 333.122297475352, Press = -11.6330258362057
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -12903.962   -12903.962   -13073.824   -13073.824    328.60944    328.60944    68256.239    68256.239    138.54954    138.54954 
    8000   -12896.392   -12896.392   -13069.953   -13069.953    335.76423    335.76423    68199.512    68199.512    1443.9233    1443.9233 
Loop time of 128.195 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.674 ns/day, 35.610 hours/ns, 7.801 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    | 127.16     | 127.16     | 127.16     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20432    | 0.20432    | 0.20432    |   0.0 |  0.16
Output  | 0.00023613 | 0.00023613 | 0.00023613 |   0.0 |  0.00
Modify  | 0.72286    | 0.72286    | 0.72286    |   0.0 |  0.56
Other   |            | 0.1035     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8250.00 ave        8250 max        8250 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      941528.0 ave      941528 max      941528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941528
Ave neighs/atom = 235.38200
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 = 333.208677075779, Press = 10.3667946224557
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -12896.392   -12896.392   -13069.953   -13069.953    335.76423    335.76423    68199.512    68199.512    1443.9233    1443.9233 
    9000   -12899.313   -12899.313    -13071.65    -13071.65    333.39887    333.39887    68434.549    68434.549   -2303.6511   -2303.6511 
Loop time of 131.052 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.659 ns/day, 36.403 hours/ns, 7.631 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    | 130.01     | 130.01     | 130.01     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2068     | 0.2068     | 0.2068     |   0.0 |  0.16
Output  | 0.00021948 | 0.00021948 | 0.00021948 |   0.0 |  0.00
Modify  | 0.73297    | 0.73297    | 0.73297    |   0.0 |  0.56
Other   |            | 0.1038     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8249.00 ave        8249 max        8249 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      941958.0 ave      941958 max      941958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941958
Ave neighs/atom = 235.48950
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 = 333.149004072089, Press = 3.48190718001245
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -12899.313   -12899.313    -13071.65    -13071.65    333.39887    333.39887    68434.549    68434.549   -2303.6511   -2303.6511 
   10000   -12903.796   -12903.796   -13073.714   -13073.714    328.71912    328.71912    68237.026    68237.026    444.69778    444.69778 
Loop time of 126.8 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.681 ns/day, 35.222 hours/ns, 7.886 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    | 125.77     | 125.77     | 125.77     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20253    | 0.20253    | 0.20253    |   0.0 |  0.16
Output  | 0.00028922 | 0.00028922 | 0.00028922 |   0.0 |  0.00
Modify  | 0.71697    | 0.71697    | 0.71697    |   0.0 |  0.57
Other   |            | 0.1051     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8236.00 ave        8236 max        8236 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      938668.0 ave      938668 max      938668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 938668
Ave neighs/atom = 234.66700
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 = 333.195360638176, Press = -1.72321334941465
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -12903.796   -12903.796   -13073.714   -13073.714    328.71912    328.71912    68237.026    68237.026    444.69778    444.69778 
   11000    -12898.91    -12898.91   -13071.531   -13071.531    333.94682    333.94682    68321.666    68321.666   -455.90986   -455.90986 
Loop time of 127.664 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.677 ns/day, 35.462 hours/ns, 7.833 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    | 126.64     | 126.64     | 126.64     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20289    | 0.20289    | 0.20289    |   0.0 |  0.16
Output  | 0.00017824 | 0.00017824 | 0.00017824 |   0.0 |  0.00
Modify  | 0.71878    | 0.71878    | 0.71878    |   0.0 |  0.56
Other   |            | 0.1035     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8276.00 ave        8276 max        8276 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      941910.0 ave      941910 max      941910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941910
Ave neighs/atom = 235.47750
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 = 332.921012584586, Press = 3.21820385521917
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -12898.91    -12898.91   -13071.531   -13071.531    333.94682    333.94682    68321.666    68321.666   -455.90986   -455.90986 
   12000   -12903.625   -12903.625   -13073.334   -13073.334    328.31388    328.31388    68259.423    68259.423    371.14775    371.14775 
Loop time of 123.745 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.698 ns/day, 34.374 hours/ns, 8.081 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    | 122.73     | 122.73     | 122.73     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20105    | 0.20105    | 0.20105    |   0.0 |  0.16
Output  | 0.000225   | 0.000225   | 0.000225   |   0.0 |  0.00
Modify  | 0.71048    | 0.71048    | 0.71048    |   0.0 |  0.57
Other   |            | 0.1034     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8243.00 ave        8243 max        8243 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      940616.0 ave      940616 max      940616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940616
Ave neighs/atom = 235.15400
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 = 332.78402794709, Press = -1.62633485038845
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -12903.625   -12903.625   -13073.334   -13073.334    328.31388    328.31388    68259.423    68259.423    371.14775    371.14775 
   13000   -12901.727   -12901.727   -13074.346   -13074.346    333.94232    333.94232    68284.863    68284.863   -369.31644   -369.31644 
Loop time of 123.426 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.700 ns/day, 34.285 hours/ns, 8.102 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    | 122.42     | 122.42     | 122.42     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19917    | 0.19917    | 0.19917    |   0.0 |  0.16
Output  | 0.00017244 | 0.00017244 | 0.00017244 |   0.0 |  0.00
Modify  | 0.70595    | 0.70595    | 0.70595    |   0.0 |  0.57
Other   |            | 0.1029     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8245.00 ave        8245 max        8245 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      941290.0 ave      941290 max      941290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941290
Ave neighs/atom = 235.32250
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 = 332.973889393512, Press = 0.48902689242517
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -12901.727   -12901.727   -13074.346   -13074.346    333.94232    333.94232    68284.863    68284.863   -369.31644   -369.31644 
   14000   -12894.932   -12894.932   -13067.406   -13067.406    333.66159    333.66159     68321.03     68321.03    -70.75154    -70.75154 
Loop time of 124.441 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.694 ns/day, 34.567 hours/ns, 8.036 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    | 123.43     | 123.43     | 123.43     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19969    | 0.19969    | 0.19969    |   0.0 |  0.16
Output  | 0.0001774  | 0.0001774  | 0.0001774  |   0.0 |  0.00
Modify  | 0.7079     | 0.7079     | 0.7079     |   0.0 |  0.57
Other   |            | 0.1032     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8267.00 ave        8267 max        8267 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      940916.0 ave      940916 max      940916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940916
Ave neighs/atom = 235.22900
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 = 333.180445295372, Press = 0.319031343922984
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -12894.932   -12894.932   -13067.406   -13067.406    333.66159    333.66159     68321.03     68321.03    -70.75154    -70.75154 
   15000   -12902.855   -12902.855   -13074.881   -13074.881    332.79553    332.79553    68218.126    68218.126    647.34369    647.34369 
Loop time of 127.844 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.676 ns/day, 35.512 hours/ns, 7.822 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    | 126.82     | 126.82     | 126.82     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20413    | 0.20413    | 0.20413    |   0.0 |  0.16
Output  | 0.00018151 | 0.00018151 | 0.00018151 |   0.0 |  0.00
Modify  | 0.71506    | 0.71506    | 0.71506    |   0.0 |  0.56
Other   |            | 0.1045     |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8281.00 ave        8281 max        8281 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      940474.0 ave      940474 max      940474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940474
Ave neighs/atom = 235.11850
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
68279.5923153344

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0