# 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 4.049999997019768*${_u_distance}
variable latticeconst_converted equal 4.049999997019768*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04999999701977
Lattice spacing in x,y,z = 4.0500000 4.0500000 4.0500000
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 (40.500000 40.500000 40.500000)
  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 (40.500000 40.500000 40.500000)
  create_atoms CPU = 0.005 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 MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_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 66430.1248533504    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1248533504/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1248533504/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1248533504/(1*1*${_u_distance})
variable      V0_metal equal 66430.1248533504/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.1248533504*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.1248533504 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_971738391444_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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13270.806   -13270.806       -13412       -13412       273.15       273.15    66430.125    66430.125    2270.2325    2270.2325 
    1000   -13118.331   -13118.331   -13252.924   -13252.924    260.37912    260.37912     66928.54     66928.54    1293.3246    1293.3246 
Loop time of 399.427 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.216 ns/day, 110.952 hours/ns, 2.504 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    | 398.48     | 398.48     | 398.48     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15139    | 0.15139    | 0.15139    |   0.0 |  0.04
Output  | 0.00022466 | 0.00022466 | 0.00022466 |   0.0 |  0.00
Modify  | 0.69382    | 0.69382    | 0.69382    |   0.0 |  0.17
Other   |            | 0.09712    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13118.331   -13118.331   -13252.924   -13252.924    260.37912    260.37912     66928.54     66928.54    1293.3246    1293.3246 
    2000    -13130.09    -13130.09   -13267.674   -13267.674    266.16711    266.16711    66943.744    66943.744    773.24718    773.24718 
Loop time of 446.272 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.194 ns/day, 123.965 hours/ns, 2.241 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    | 445.23     | 445.23     | 445.23     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16108    | 0.16108    | 0.16108    |   0.0 |  0.04
Output  | 0.00021823 | 0.00021823 | 0.00021823 |   0.0 |  0.00
Modify  | 0.77405    | 0.77405    | 0.77405    |   0.0 |  0.17
Other   |            | 0.1036     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      324536.0 ave      324536 max      324536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324536
Ave neighs/atom = 81.134000
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -13130.09    -13130.09   -13267.674   -13267.674    266.16711    266.16711    66943.744    66943.744    773.24718    773.24718 
    3000   -13123.132   -13123.132   -13263.087   -13263.087    270.75262    270.75262    66984.329    66984.329    473.00705    473.00705 
Loop time of 410.108 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.211 ns/day, 113.919 hours/ns, 2.438 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    | 409.19     | 409.19     | 409.19     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14701    | 0.14701    | 0.14701    |   0.0 |  0.04
Output  | 0.00021984 | 0.00021984 | 0.00021984 |   0.0 |  0.00
Modify  | 0.67491    | 0.67491    | 0.67491    |   0.0 |  0.16
Other   |            | 0.09708    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      324182.0 ave      324182 max      324182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324182
Ave neighs/atom = 81.045500
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13123.132   -13123.132   -13263.087   -13263.087    270.75262    270.75262    66984.329    66984.329    473.00705    473.00705 
    4000   -13128.062   -13128.062   -13269.388   -13269.388     273.4049     273.4049    66977.645    66977.645    377.58912    377.58912 
Loop time of 444.859 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.194 ns/day, 123.572 hours/ns, 2.248 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    | 443.83     | 443.83     | 443.83     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15895    | 0.15895    | 0.15895    |   0.0 |  0.04
Output  | 0.00021756 | 0.00021756 | 0.00021756 |   0.0 |  0.00
Modify  | 0.76923    | 0.76923    | 0.76923    |   0.0 |  0.17
Other   |            | 0.1045     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      324206.0 ave      324206 max      324206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324206
Ave neighs/atom = 81.051500
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13128.062   -13128.062   -13269.388   -13269.388     273.4049     273.4049    66977.645    66977.645    377.58912    377.58912 
    5000   -13123.682   -13123.682   -13268.166   -13268.166    279.51286    279.51286    66996.797    66996.797    242.68171    242.68171 
Loop time of 444.951 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.194 ns/day, 123.598 hours/ns, 2.247 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 443.93     | 443.93     | 443.93     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15983    | 0.15983    | 0.15983    |   0.0 |  0.04
Output  | 0.00018088 | 0.00018088 | 0.00018088 |   0.0 |  0.00
Modify  | 0.76252    | 0.76252    | 0.76252    |   0.0 |  0.17
Other   |            | 0.1027     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      324136.0 ave      324136 max      324136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324136
Ave neighs/atom = 81.034000
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 = 275.727848278711, Press = 581.160048318025
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13123.682   -13123.682   -13268.166   -13268.166    279.51286    279.51286    66996.797    66996.797    242.68171    242.68171 
    6000   -13127.308   -13127.308   -13268.339   -13268.339    272.83532    272.83532    67001.313    67001.313    158.33888    158.33888 
Loop time of 398.878 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.217 ns/day, 110.799 hours/ns, 2.507 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    | 397.97     | 397.97     | 397.97     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14641    | 0.14641    | 0.14641    |   0.0 |  0.04
Output  | 0.00017993 | 0.00017993 | 0.00017993 |   0.0 |  0.00
Modify  | 0.66971    | 0.66971    | 0.66971    |   0.0 |  0.17
Other   |            | 0.09395    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      323896.0 ave      323896 max      323896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323896
Ave neighs/atom = 80.974000
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 = 272.750866646487, Press = 73.88767171997
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13127.308   -13127.308   -13268.339   -13268.339    272.83532    272.83532    67001.313    67001.313    158.33888    158.33888 
    7000   -13126.822   -13126.822   -13265.462   -13265.462    268.20867    268.20867    67021.714    67021.714   -74.070568   -74.070568 
Loop time of 397.966 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.217 ns/day, 110.546 hours/ns, 2.513 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    | 397.06     | 397.06     | 397.06     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14509    | 0.14509    | 0.14509    |   0.0 |  0.04
Output  | 0.00025235 | 0.00025235 | 0.00025235 |   0.0 |  0.00
Modify  | 0.66817    | 0.66817    | 0.66817    |   0.0 |  0.17
Other   |            | 0.095      |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      324120.0 ave      324120 max      324120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324120
Ave neighs/atom = 81.030000
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 = 273.31804324271, Press = 30.0752952981481
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13126.822   -13126.822   -13265.462   -13265.462    268.20867    268.20867    67021.714    67021.714   -74.070568   -74.070568 
    8000    -13123.32    -13123.32   -13265.066   -13265.066    274.21824    274.21824    67037.356    67037.356   -188.30122   -188.30122 
Loop time of 419.055 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.206 ns/day, 116.404 hours/ns, 2.386 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    | 418.08     | 418.08     | 418.08     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15011    | 0.15011    | 0.15011    |   0.0 |  0.04
Output  | 0.00018291 | 0.00018291 | 0.00018291 |   0.0 |  0.00
Modify  | 0.72393    | 0.72393    | 0.72393    |   0.0 |  0.17
Other   |            | 0.09828    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      323954.0 ave      323954 max      323954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323954
Ave neighs/atom = 80.988500
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 = 273.048032470243, Press = 14.5627781384803
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -13123.32    -13123.32   -13265.066   -13265.066    274.21824    274.21824    67037.356    67037.356   -188.30122   -188.30122 
    9000   -13126.411   -13126.411   -13267.969   -13267.969    273.85366    273.85366    67040.319    67040.319   -286.75308   -286.75308 
Loop time of 398.129 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.217 ns/day, 110.591 hours/ns, 2.512 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    | 397.22     | 397.22     | 397.22     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1455     | 0.1455     | 0.1455     |   0.0 |  0.04
Output  | 0.00018119 | 0.00018119 | 0.00018119 |   0.0 |  0.00
Modify  | 0.66813    | 0.66813    | 0.66813    |   0.0 |  0.17
Other   |            | 0.0934     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      323962.0 ave      323962 max      323962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323962
Ave neighs/atom = 80.990500
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 = 273.064755369802, Press = 10.5621507106735
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13126.411   -13126.411   -13267.969   -13267.969    273.85366    273.85366    67040.319    67040.319   -286.75308   -286.75308 
   10000   -13125.948   -13125.948   -13264.466   -13264.466    267.97156    267.97156    67056.284    67056.284   -432.68078   -432.68078 
Loop time of 450.061 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.192 ns/day, 125.017 hours/ns, 2.222 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    | 448.98     | 448.98     | 448.98     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16111    | 0.16111    | 0.16111    |   0.0 |  0.04
Output  | 0.00027956 | 0.00027956 | 0.00027956 |   0.0 |  0.00
Modify  | 0.81047    | 0.81047    | 0.81047    |   0.0 |  0.18
Other   |            | 0.1044     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      323752.0 ave      323752 max      323752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323752
Ave neighs/atom = 80.938000
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 = 272.784342447155, Press = 8.58156336171263
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13125.948   -13125.948   -13264.466   -13264.466    267.97156    267.97156    67056.284    67056.284   -432.68078   -432.68078 
   11000   -13126.526   -13126.526   -13266.484   -13266.484    270.75789    270.75789     67098.33     67098.33   -955.37048   -955.37048 
Loop time of 435.068 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.199 ns/day, 120.852 hours/ns, 2.298 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    | 434.04     | 434.04     | 434.04     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15697    | 0.15697    | 0.15697    |   0.0 |  0.04
Output  | 0.00018037 | 0.00018037 | 0.00018037 |   0.0 |  0.00
Modify  | 0.77291    | 0.77291    | 0.77291    |   0.0 |  0.18
Other   |            | 0.101      |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      323948.0 ave      323948 max      323948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323948
Ave neighs/atom = 80.987000
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 = 272.757241361475, Press = 8.21879052892789
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13126.526   -13126.526   -13266.484   -13266.484    270.75789    270.75789     67098.33     67098.33   -955.37048   -955.37048 
   12000   -13122.366   -13122.366   -13265.515   -13265.515    276.93216    276.93216    67151.665    67151.665   -1421.4548   -1421.4548 
Loop time of 447.748 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.193 ns/day, 124.374 hours/ns, 2.233 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 446.68     | 446.68     | 446.68     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1605     | 0.1605     | 0.1605     |   0.0 |  0.04
Output  | 0.00018552 | 0.00018552 | 0.00018552 |   0.0 |  0.00
Modify  | 0.79761    | 0.79761    | 0.79761    |   0.0 |  0.18
Other   |            | 0.105      |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      323696.0 ave      323696 max      323696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323696
Ave neighs/atom = 80.924000
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 = 272.751506370218, Press = 6.75038043940476
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13122.366   -13122.366   -13265.515   -13265.515    276.93216    276.93216    67151.665    67151.665   -1421.4548   -1421.4548 
   13000   -13124.632   -13124.632   -13265.754   -13265.754    273.00915    273.00915    67060.075    67060.075   -454.63657   -454.63657 
Loop time of 448.76 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.193 ns/day, 124.656 hours/ns, 2.228 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    | 447.69     | 447.69     | 447.69     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16163    | 0.16163    | 0.16163    |   0.0 |  0.04
Output  | 0.0002803  | 0.0002803  | 0.0002803  |   0.0 |  0.00
Modify  | 0.80875    | 0.80875    | 0.80875    |   0.0 |  0.18
Other   |            | 0.1041     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      323342.0 ave      323342 max      323342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323342
Ave neighs/atom = 80.835500
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 = 272.687869694708, Press = 4.43268275247781
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13124.632   -13124.632   -13265.754   -13265.754    273.00915    273.00915    67060.075    67060.075   -454.63657   -454.63657 
   14000    -13122.15    -13122.15   -13262.276   -13262.276    271.08306    271.08306    67056.384    67056.384   -281.56055   -281.56055 
Loop time of 444.126 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.195 ns/day, 123.368 hours/ns, 2.252 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    | 443.07     | 443.07     | 443.07     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16077    | 0.16077    | 0.16077    |   0.0 |  0.04
Output  | 0.00022189 | 0.00022189 | 0.00022189 |   0.0 |  0.00
Modify  | 0.79495    | 0.79495    | 0.79495    |   0.0 |  0.18
Other   |            | 0.1028     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      323672.0 ave      323672 max      323672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323672
Ave neighs/atom = 80.918000
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 = 272.765813178622, Press = 3.11463171533978
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -13122.15    -13122.15   -13262.276   -13262.276    271.08306    271.08306    67056.384    67056.384   -281.56055   -281.56055 
   15000   -13126.024   -13126.024    -13267.18    -13267.18    273.07559    273.07559    67032.788    67032.788   -201.48957   -201.48957 
Loop time of 408.934 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.211 ns/day, 113.593 hours/ns, 2.445 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    | 407.98     | 407.98     | 407.98     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15304    | 0.15304    | 0.15304    |   0.0 |  0.04
Output  | 0.00021906 | 0.00021906 | 0.00021906 |   0.0 |  0.00
Modify  | 0.69945    | 0.69945    | 0.69945    |   0.0 |  0.17
Other   |            | 0.09679    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      323766.0 ave      323766 max      323766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323766
Ave neighs/atom = 80.941500
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 = 272.787272043841, Press = 2.45160599195443
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13126.024   -13126.024    -13267.18    -13267.18    273.07559    273.07559    67032.788    67032.788   -201.48957   -201.48957 
   16000   -13127.228   -13127.228   -13267.027   -13267.027    270.45197    270.45197    67033.781    67033.781   -208.06324   -208.06324 
Loop time of 398.053 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.217 ns/day, 110.570 hours/ns, 2.512 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    | 397.14     | 397.14     | 397.14     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14918    | 0.14918    | 0.14918    |   0.0 |  0.04
Output  | 0.00018579 | 0.00018579 | 0.00018579 |   0.0 |  0.00
Modify  | 0.6725     | 0.6725     | 0.6725     |   0.0 |  0.17
Other   |            | 0.09477    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      324002.0 ave      324002 max      324002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324002
Ave neighs/atom = 81.000500
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 = 272.962942369729, Press = 1.45644373847905
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13127.228   -13127.228   -13267.027   -13267.027    270.45197    270.45197    67033.781    67033.781   -208.06324   -208.06324 
   17000   -13123.239   -13123.239   -13267.341   -13267.341    278.77493    278.77493    67040.919    67040.919   -199.67282   -199.67282 
Loop time of 413.705 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.209 ns/day, 114.918 hours/ns, 2.417 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    | 412.74     | 412.74     | 412.74     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15289    | 0.15289    | 0.15289    |   0.0 |  0.04
Output  | 0.00022485 | 0.00022485 | 0.00022485 |   0.0 |  0.00
Modify  | 0.71087    | 0.71087    | 0.71087    |   0.0 |  0.17
Other   |            | 0.0977     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      323870.0 ave      323870 max      323870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323870
Ave neighs/atom = 80.967500
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 = 273.002954371886, Press = 0.267010019696437
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13123.239   -13123.239   -13267.341   -13267.341    278.77493    278.77493    67040.919    67040.919   -199.67282   -199.67282 
   18000   -13127.965   -13127.965   -13268.354   -13268.354    271.59205    271.59205    67013.849    67013.849   -35.205583   -35.205583 
Loop time of 432.783 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.200 ns/day, 120.218 hours/ns, 2.311 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    | 431.76     | 431.76     | 431.76     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15652    | 0.15652    | 0.15652    |   0.0 |  0.04
Output  | 0.00036698 | 0.00036698 | 0.00036698 |   0.0 |  0.00
Modify  | 0.76407    | 0.76407    | 0.76407    |   0.0 |  0.18
Other   |            | 0.1018     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      323752.0 ave      323752 max      323752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323752
Ave neighs/atom = 80.938000
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
67015.9346290923

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0