# 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 4.050000405311585*${_u_distance}
variable latticeconst_converted equal 4.050000405311585*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05000040531159
Lattice spacing in x,y,z = 4.0500004 4.0500004 4.0500004
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 (40.500004 40.500004 40.500004)
  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 (40.500004 40.500004 40.500004)
  create_atoms CPU = 0.001 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_FarkasCaro_2020_FeNiCrCoAl__MO_820335782779_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 66430.1449443721    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1449443721/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1449443721/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1449443721/(1*1*${_u_distance})
variable      V0_metal equal 66430.1449443721/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.1449443721*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.1449443721 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_820335782779_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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13267.791   -13267.791       -13440       -13440       333.15       333.15    66430.145    66430.145    2768.9119    2768.9119 
    1000   -13115.851   -13115.851   -13289.088   -13289.088    335.13863    335.13863    66931.212    66931.212     1121.239     1121.239 
Loop time of 21.5782 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.004 ns/day, 5.994 hours/ns, 46.343 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.13      | 21.13      | 21.13      |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059604   | 0.059604   | 0.059604   |   0.0 |  0.28
Output  | 0.00026792 | 0.00026792 | 0.00026792 |   0.0 |  0.00
Modify  | 0.33419    | 0.33419    | 0.33419    |   0.0 |  1.55
Other   |            | 0.05382    |            |       |  0.25

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:      536000.0 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134.00000
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13115.851   -13115.851   -13289.088   -13289.088    335.13863    335.13863    66931.212    66931.212     1121.239     1121.239 
    2000   -13109.227   -13109.227    -13286.68    -13286.68    343.29557    343.29557    67024.163    67024.163    293.44774    293.44774 
Loop time of 21.6471 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.991 ns/day, 6.013 hours/ns, 46.196 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.243     | 21.243     | 21.243     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051805   | 0.051805   | 0.051805   |   0.0 |  0.24
Output  | 0.00020627 | 0.00020627 | 0.00020627 |   0.0 |  0.00
Modify  | 0.30597    | 0.30597    | 0.30597    |   0.0 |  1.41
Other   |            | 0.04562    |            |       |  0.21

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:      526902.0 ave      526902 max      526902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526902
Ave neighs/atom = 131.72550
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13109.227   -13109.227    -13286.68    -13286.68    343.29557    343.29557    67024.163    67024.163    293.44774    293.44774 
    3000   -13120.104   -13120.104   -13289.622   -13289.622    327.94532    327.94532    66961.185    66961.185    1027.8577    1027.8577 
Loop time of 20.651 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.184 ns/day, 5.736 hours/ns, 48.424 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    | 20.292     | 20.292     | 20.292     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047604   | 0.047604   | 0.047604   |   0.0 |  0.23
Output  | 0.0001117  | 0.0001117  | 0.0001117  |   0.0 |  0.00
Modify  | 0.27477    | 0.27477    | 0.27477    |   0.0 |  1.33
Other   |            | 0.03656    |            |       |  0.18

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:      525772.0 ave      525772 max      525772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 525772
Ave neighs/atom = 131.44300
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13120.104   -13120.104   -13289.622   -13289.622    327.94532    327.94532    66961.185    66961.185    1027.8577    1027.8577 
    4000    -13111.97    -13111.97   -13286.557   -13286.557    337.75138    337.75138    67012.509    67012.509    297.08924    297.08924 
Loop time of 21.91 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.943 ns/day, 6.086 hours/ns, 45.641 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    | 21.502     | 21.502     | 21.502     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052313   | 0.052313   | 0.052313   |   0.0 |  0.24
Output  | 0.0001425  | 0.0001425  | 0.0001425  |   0.0 |  0.00
Modify  | 0.31421    | 0.31421    | 0.31421    |   0.0 |  1.43
Other   |            | 0.04159    |            |       |  0.19

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:      525858.0 ave      525858 max      525858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 525858
Ave neighs/atom = 131.46450
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -13111.97    -13111.97   -13286.557   -13286.557    337.75138    337.75138    67012.509    67012.509    297.08924    297.08924 
    5000   -13115.453   -13115.453   -13288.279   -13288.279    334.34524    334.34524    66995.918    66995.918    691.30042    691.30042 
Loop time of 21.7114 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.979 ns/day, 6.031 hours/ns, 46.059 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    | 21.31      | 21.31      | 21.31      |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051547   | 0.051547   | 0.051547   |   0.0 |  0.24
Output  | 0.00010144 | 0.00010144 | 0.00010144 |   0.0 |  0.00
Modify  | 0.30945    | 0.30945    | 0.30945    |   0.0 |  1.43
Other   |            | 0.04044    |            |       |  0.19

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:      525402.0 ave      525402 max      525402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 525402
Ave neighs/atom = 131.35050
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 = 330.902082170301, Press = 233.764051592717
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13115.453   -13115.453   -13288.279   -13288.279    334.34524    334.34524    66995.918    66995.918    691.30042    691.30042 
    6000   -13117.942   -13117.942   -13289.362   -13289.362     331.6234     331.6234    66964.012    66964.012    974.46728    974.46728 
Loop time of 22.3125 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.872 ns/day, 6.198 hours/ns, 44.818 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    | 21.878     | 21.878     | 21.878     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053808   | 0.053808   | 0.053808   |   0.0 |  0.24
Output  | 9.8859e-05 | 9.8859e-05 | 9.8859e-05 |   0.0 |  0.00
Modify  | 0.33729    | 0.33729    | 0.33729    |   0.0 |  1.51
Other   |            | 0.04296    |            |       |  0.19

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 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:      525452.0 ave      525452 max      525452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 525452
Ave neighs/atom = 131.36300
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 = 333.51856332426, Press = 50.0380957696581
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13117.942   -13117.942   -13289.362   -13289.362     331.6234     331.6234    66964.012    66964.012    974.46728    974.46728 
    7000   -13113.001   -13113.001   -13286.698   -13286.698     336.0279     336.0279    67012.569    67012.569    320.12643    320.12643 
Loop time of 22.2708 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.880 ns/day, 6.186 hours/ns, 44.902 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    | 21.84      | 21.84      | 21.84      |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053155   | 0.053155   | 0.053155   |   0.0 |  0.24
Output  | 0.00010356 | 0.00010356 | 0.00010356 |   0.0 |  0.00
Modify  | 0.33558    | 0.33558    | 0.33558    |   0.0 |  1.51
Other   |            | 0.04235    |            |       |  0.19

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 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:      526152.0 ave      526152 max      526152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526152
Ave neighs/atom = 131.53800
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 = 333.423519145192, Press = 29.2658295715658
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13113.001   -13113.001   -13286.698   -13286.698     336.0279     336.0279    67012.569    67012.569    320.12643    320.12643 
    8000   -13111.873   -13111.873   -13286.085   -13286.085    337.02584    337.02584    67018.986    67018.986    356.85751    356.85751 
Loop time of 22.4301 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.852 ns/day, 6.231 hours/ns, 44.583 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    | 21.986     | 21.986     | 21.986     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055033   | 0.055033   | 0.055033   |   0.0 |  0.25
Output  | 7.6217e-05 | 7.6217e-05 | 7.6217e-05 |   0.0 |  0.00
Modify  | 0.34522    | 0.34522    | 0.34522    |   0.0 |  1.54
Other   |            | 0.04418    |            |       |  0.20

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:      525804.0 ave      525804 max      525804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 525804
Ave neighs/atom = 131.45100
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 = 333.527135940992, Press = 16.5856831669146
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13111.873   -13111.873   -13286.085   -13286.085    337.02584    337.02584    67018.986    67018.986    356.85751    356.85751 
    9000    -13118.02    -13118.02   -13291.025   -13291.025    334.68954    334.68954    67038.633    67038.633   -182.72025   -182.72025 
Loop time of 22.3041 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.874 ns/day, 6.196 hours/ns, 44.835 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    | 21.87      | 21.87      | 21.87      |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053723   | 0.053723   | 0.053723   |   0.0 |  0.24
Output  | 0.00011647 | 0.00011647 | 0.00011647 |   0.0 |  0.00
Modify  | 0.33714    | 0.33714    | 0.33714    |   0.0 |  1.51
Other   |            | 0.04311    |            |       |  0.19

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:      525262.0 ave      525262 max      525262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 525262
Ave neighs/atom = 131.31550
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 = 333.947296699848, Press = 7.56620753096963
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -13118.02    -13118.02   -13291.025   -13291.025    334.68954    334.68954    67038.633    67038.633   -182.72025   -182.72025 
   10000   -13115.402   -13115.402   -13285.441   -13285.441    328.95072    328.95072    67060.968    67060.968   -252.72194   -252.72194 
Loop time of 21.8017 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.963 ns/day, 6.056 hours/ns, 45.868 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    | 21.382     | 21.382     | 21.382     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052462   | 0.052462   | 0.052462   |   0.0 |  0.24
Output  | 6.6487e-05 | 6.6487e-05 | 6.6487e-05 |   0.0 |  0.00
Modify  | 0.32421    | 0.32421    | 0.32421    |   0.0 |  1.49
Other   |            | 0.043      |            |       |  0.20

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:      525664.0 ave      525664 max      525664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 525664
Ave neighs/atom = 131.41600
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 = 333.748042247801, Press = 6.33948854241725
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13115.402   -13115.402   -13285.441   -13285.441    328.95072    328.95072    67060.968    67060.968   -252.72194   -252.72194 
   11000       -13118       -13118   -13287.032   -13287.032    327.00428    327.00428    67062.084    67062.084   -526.06886   -526.06886 
Loop time of 21.021 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.110 ns/day, 5.839 hours/ns, 47.572 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.641     | 20.641     | 20.641     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049006   | 0.049006   | 0.049006   |   0.0 |  0.23
Output  | 6.7733e-05 | 6.7733e-05 | 6.7733e-05 |   0.0 |  0.00
Modify  | 0.29232    | 0.29232    | 0.29232    |   0.0 |  1.39
Other   |            | 0.03899    |            |       |  0.19

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 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:      525336.0 ave      525336 max      525336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 525336
Ave neighs/atom = 131.33400
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 = 333.348577605842, Press = 4.07273908420303
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000       -13118       -13118   -13287.032   -13287.032    327.00428    327.00428    67062.084    67062.084   -526.06886   -526.06886 
   12000    -13114.49    -13114.49   -13286.262   -13286.262    332.30392    332.30392    67115.539    67115.539   -934.59258   -934.59258 
Loop time of 20.7155 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.171 ns/day, 5.754 hours/ns, 48.273 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    | 20.345     | 20.345     | 20.345     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047792   | 0.047792   | 0.047792   |   0.0 |  0.23
Output  | 9.4333e-05 | 9.4333e-05 | 9.4333e-05 |   0.0 |  0.00
Modify  | 0.28554    | 0.28554    | 0.28554    |   0.0 |  1.38
Other   |            | 0.03677    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 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:      525204.0 ave      525204 max      525204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 525204
Ave neighs/atom = 131.30100
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 = 333.308830088938, Press = 2.00714108459402
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -13114.49    -13114.49   -13286.262   -13286.262    332.30392    332.30392    67115.539    67115.539   -934.59258   -934.59258 
   13000   -13116.756   -13116.756   -13288.682   -13288.682    332.60381    332.60381     67125.24     67125.24   -1185.4906   -1185.4906 
Loop time of 21.5662 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.006 ns/day, 5.991 hours/ns, 46.369 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    | 21.16      | 21.16      | 21.16      |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051549   | 0.051549   | 0.051549   |   0.0 |  0.24
Output  | 7.2276e-05 | 7.2276e-05 | 7.2276e-05 |   0.0 |  0.00
Modify  | 0.31378    | 0.31378    | 0.31378    |   0.0 |  1.45
Other   |            | 0.04123    |            |       |  0.19

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:      524552.0 ave      524552 max      524552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524552
Ave neighs/atom = 131.13800
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 = 333.423490971883, Press = 1.92623275076917
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13116.756   -13116.756   -13288.682   -13288.682    332.60381    332.60381     67125.24     67125.24   -1185.4906   -1185.4906 
   14000   -13115.983   -13115.983    -13287.22    -13287.22    331.26976    331.26976    67158.381    67158.381   -1749.5141   -1749.5141 
Loop time of 22.3363 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.868 ns/day, 6.205 hours/ns, 44.770 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    | 21.899     | 21.899     | 21.899     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05424    | 0.05424    | 0.05424    |   0.0 |  0.24
Output  | 7.1202e-05 | 7.1202e-05 | 7.1202e-05 |   0.0 |  0.00
Modify  | 0.33904    | 0.33904    | 0.33904    |   0.0 |  1.52
Other   |            | 0.04351    |            |       |  0.19

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:      524712.0 ave      524712 max      524712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524712
Ave neighs/atom = 131.17800
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 = 333.543965839851, Press = 0.887731158788351
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13115.983   -13115.983    -13287.22    -13287.22    331.26976    331.26976    67158.381    67158.381   -1749.5141   -1749.5141 
   15000   -13113.994   -13113.994   -13286.455   -13286.455    333.63772    333.63772    67135.305    67135.305   -1146.3896   -1146.3896 
Loop time of 21.3341 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.050 ns/day, 5.926 hours/ns, 46.873 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    | 20.94      | 20.94      | 20.94      |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049792   | 0.049792   | 0.049792   |   0.0 |  0.23
Output  | 0.00010728 | 0.00010728 | 0.00010728 |   0.0 |  0.00
Modify  | 0.30604    | 0.30604    | 0.30604    |   0.0 |  1.43
Other   |            | 0.03796    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5843.00 ave        5843 max        5843 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:      524316.0 ave      524316 max      524316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524316
Ave neighs/atom = 131.07900
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 = 333.42863470265, Press = 1.23753667575893
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13113.994   -13113.994   -13286.455   -13286.455    333.63772    333.63772    67135.305    67135.305   -1146.3896   -1146.3896 
   16000   -13113.756   -13113.756   -13289.038   -13289.038    339.09381    339.09381     67095.27     67095.27   -819.30722   -819.30722 
Loop time of 20.9177 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.130 ns/day, 5.810 hours/ns, 47.806 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    | 20.543     | 20.543     | 20.543     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048156   | 0.048156   | 0.048156   |   0.0 |  0.23
Output  | 7.1426e-05 | 7.1426e-05 | 7.1426e-05 |   0.0 |  0.00
Modify  | 0.29019    | 0.29019    | 0.29019    |   0.0 |  1.39
Other   |            | 0.03675    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5842.00 ave        5842 max        5842 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:      524412.0 ave      524412 max      524412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 524412
Ave neighs/atom = 131.10300
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 = 333.608697388361, Press = 0.554656791379195
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13113.756   -13113.756   -13289.038   -13289.038    339.09381    339.09381     67095.27     67095.27   -819.30722   -819.30722 
   17000   -13117.925   -13117.925   -13290.305   -13290.305    333.48123    333.48123    67102.224    67102.224   -1136.9464   -1136.9464 
Loop time of 22.2146 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.889 ns/day, 6.171 hours/ns, 45.015 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    | 21.788     | 21.788     | 21.788     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052951   | 0.052951   | 0.052951   |   0.0 |  0.24
Output  | 7.1055e-05 | 7.1055e-05 | 7.1055e-05 |   0.0 |  0.00
Modify  | 0.33221    | 0.33221    | 0.33221    |   0.0 |  1.50
Other   |            | 0.04181    |            |       |  0.19

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:      525162.0 ave      525162 max      525162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 525162
Ave neighs/atom = 131.29050
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 = 333.493769833099, Press = -2.46496322756978
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13117.925   -13117.925   -13290.305   -13290.305    333.48123    333.48123    67102.224    67102.224   -1136.9464   -1136.9464 
   18000   -13115.855   -13115.855   -13286.641   -13286.641     330.3982     330.3982    67059.838    67059.838   -434.31534   -434.31534 
Loop time of 20.9468 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.125 ns/day, 5.819 hours/ns, 47.740 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    | 20.572     | 20.572     | 20.572     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048275   | 0.048275   | 0.048275   |   0.0 |  0.23
Output  | 9.2621e-05 | 9.2621e-05 | 9.2621e-05 |   0.0 |  0.00
Modify  | 0.28975    | 0.28975    | 0.28975    |   0.0 |  1.38
Other   |            | 0.03715    |            |       |  0.18

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:      525074.0 ave      525074 max      525074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 525074
Ave neighs/atom = 131.26850
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 = 333.4622707309, Press = -0.695936012543434
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13115.855   -13115.855   -13286.641   -13286.641     330.3982     330.3982    67059.838    67059.838   -434.31534   -434.31534 
   19000    -13114.15    -13114.15   -13287.593   -13287.593    335.53674    335.53674    67046.979    67046.979   -118.22866   -118.22866 
Loop time of 20.5494 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.205 ns/day, 5.708 hours/ns, 48.663 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    | 20.186     | 20.186     | 20.186     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047072   | 0.047072   | 0.047072   |   0.0 |  0.23
Output  | 6.6286e-05 | 6.6286e-05 | 6.6286e-05 |   0.0 |  0.00
Modify  | 0.28025    | 0.28025    | 0.28025    |   0.0 |  1.36
Other   |            | 0.0359     |            |       |  0.17

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:      525420.0 ave      525420 max      525420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 525420
Ave neighs/atom = 131.35500
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
67036.9572232952

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0