# 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

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

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_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   -13278.129   -13278.129       -13440       -13440       313.15       313.15    66430.145    66430.145    2602.6855    2602.6855 
    1000   -13135.605   -13135.605   -13297.626   -13297.626    313.44032    313.44032    66916.725    66916.725     665.3274     665.3274 
Loop time of 21.5708 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.005 ns/day, 5.992 hours/ns, 46.359 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    | 21.166     | 21.166     | 21.166     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052415   | 0.052415   | 0.052415   |   0.0 |  0.24
Output  | 0.00017191 | 0.00017191 | 0.00017191 |   0.0 |  0.00
Modify  | 0.31014    | 0.31014    | 0.31014    |   0.0 |  1.44
Other   |            | 0.04226    |            |       |  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:      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   -13135.605   -13135.605   -13297.626   -13297.626    313.44032    313.44032    66916.725    66916.725     665.3274     665.3274 
    2000   -13129.195   -13129.195   -13294.969   -13294.969    320.70041    320.70041    67063.611    67063.611   -1048.5301   -1048.5301 
Loop time of 21.0534 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.104 ns/day, 5.848 hours/ns, 47.498 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    | 20.697     | 20.697     | 20.697     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047236   | 0.047236   | 0.047236   |   0.0 |  0.22
Output  | 0.00011785 | 0.00011785 | 0.00011785 |   0.0 |  0.00
Modify  | 0.27314    | 0.27314    | 0.27314    |   0.0 |  1.30
Other   |            | 0.03612    |            |       |  0.17

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:      527698.0 ave      527698 max      527698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527698
Ave neighs/atom = 131.92450
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   -13129.195   -13129.195   -13294.969   -13294.969    320.70041    320.70041    67063.611    67063.611   -1048.5301   -1048.5301 
    3000   -13139.372   -13139.372   -13298.458   -13298.458    307.76333    307.76333    67000.219    67000.219   -295.76032   -295.76032 
Loop time of 21.4711 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.024 ns/day, 5.964 hours/ns, 46.574 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    | 21.099     | 21.099     | 21.099     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048637   | 0.048637   | 0.048637   |   0.0 |  0.23
Output  | 0.00013209 | 0.00013209 | 0.00013209 |   0.0 |  0.00
Modify  | 0.28501    | 0.28501    | 0.28501    |   0.0 |  1.33
Other   |            | 0.03835    |            |       |  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:      526268.0 ave      526268 max      526268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526268
Ave neighs/atom = 131.56700
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   -13139.372   -13139.372   -13298.458   -13298.458    307.76333    307.76333    67000.219    67000.219   -295.76032   -295.76032 
    4000   -13132.081   -13132.081   -13294.315   -13294.315    313.85161    313.85161    67020.169    67020.169   -188.76896   -188.76896 
Loop time of 21.1858 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.078 ns/day, 5.885 hours/ns, 47.201 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    | 20.825     | 20.825     | 20.825     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047744   | 0.047744   | 0.047744   |   0.0 |  0.23
Output  | 0.00013078 | 0.00013078 | 0.00013078 |   0.0 |  0.00
Modify  | 0.27644    | 0.27644    | 0.27644    |   0.0 |  1.30
Other   |            | 0.03673    |            |       |  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:      526472.0 ave      526472 max      526472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526472
Ave neighs/atom = 131.61800
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   -13132.081   -13132.081   -13294.315   -13294.315    313.85161    313.85161    67020.169    67020.169   -188.76896   -188.76896 
    5000   -13134.397   -13134.397   -13297.183   -13297.183    314.92147    314.92147    67008.427    67008.427   -294.50816   -294.50816 
Loop time of 22.7184 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.803 ns/day, 6.311 hours/ns, 44.017 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    | 22.307     | 22.307     | 22.307     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052205   | 0.052205   | 0.052205   |   0.0 |  0.23
Output  | 7.539e-05  | 7.539e-05  | 7.539e-05  |   0.0 |  0.00
Modify  | 0.31691    | 0.31691    | 0.31691    |   0.0 |  1.39
Other   |            | 0.04201    |            |       |  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:      526212.0 ave      526212 max      526212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526212
Ave neighs/atom = 131.55300
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 = 311.394163036517, Press = 129.026173789392
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   -13134.397   -13134.397   -13297.183   -13297.183    314.92147    314.92147    67008.427    67008.427   -294.50816   -294.50816 
    6000   -13137.228   -13137.228   -13295.148   -13295.148    305.50758    305.50758    67005.121    67005.121   -480.25525   -480.25525 
Loop time of 22.8897 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.775 ns/day, 6.358 hours/ns, 43.688 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    | 22.467     | 22.467     | 22.467     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052449   | 0.052449   | 0.052449   |   0.0 |  0.23
Output  | 9.3244e-05 | 9.3244e-05 | 9.3244e-05 |   0.0 |  0.00
Modify  | 0.32849    | 0.32849    | 0.32849    |   0.0 |  1.44
Other   |            | 0.04218    |            |       |  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:      526654.0 ave      526654 max      526654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526654
Ave neighs/atom = 131.66350
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 = 313.520944497742, Press = -18.6043507271289
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   -13137.228   -13137.228   -13295.148   -13295.148    305.50758    305.50758    67005.121    67005.121   -480.25525   -480.25525 
    7000   -13132.652   -13132.652   -13296.933   -13296.933    317.81176    317.81176     66962.61     66962.61    427.02691    427.02691 
Loop time of 22.9567 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.764 ns/day, 6.377 hours/ns, 43.560 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    | 22.531     | 22.531     | 22.531     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05284    | 0.05284    | 0.05284    |   0.0 |  0.23
Output  | 7.619e-05  | 7.619e-05  | 7.619e-05  |   0.0 |  0.00
Modify  | 0.33025    | 0.33025    | 0.33025    |   0.0 |  1.44
Other   |            | 0.04283    |            |       |  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:      526494.0 ave      526494 max      526494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526494
Ave neighs/atom = 131.62350
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 = 313.31062922607, Press = 0.245918996239608
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   -13132.652   -13132.652   -13296.933   -13296.933    317.81176    317.81176     66962.61     66962.61    427.02691    427.02691 
    8000   -13130.437   -13130.437   -13294.625   -13294.625    317.63351    317.63351    66998.392    66998.392    -234.8549    -234.8549 
Loop time of 22.9377 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.767 ns/day, 6.372 hours/ns, 43.596 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.512     | 22.512     | 22.512     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052632   | 0.052632   | 0.052632   |   0.0 |  0.23
Output  | 8.6126e-05 | 8.6126e-05 | 8.6126e-05 |   0.0 |  0.00
Modify  | 0.32993    | 0.32993    | 0.32993    |   0.0 |  1.44
Other   |            | 0.04267    |            |       |  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:      526866.0 ave      526866 max      526866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526866
Ave neighs/atom = 131.71650
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 = 313.543780524941, Press = 0.713579755990372
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   -13130.437   -13130.437   -13294.625   -13294.625    317.63351    317.63351    66998.392    66998.392    -234.8549    -234.8549 
    9000   -13136.637   -13136.637   -13295.843   -13295.843     307.9963     307.9963    67025.729    67025.729   -419.77081   -419.77081 
Loop time of 22.5314 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.835 ns/day, 6.259 hours/ns, 44.382 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    | 22.112     | 22.112     | 22.112     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051717   | 0.051717   | 0.051717   |   0.0 |  0.23
Output  | 0.00010303 | 0.00010303 | 0.00010303 |   0.0 |  0.00
Modify  | 0.32434    | 0.32434    | 0.32434    |   0.0 |  1.44
Other   |            | 0.04298    |            |       |  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:      526470.0 ave      526470 max      526470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526470
Ave neighs/atom = 131.61750
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 = 313.823426089484, Press = -3.31302674690189
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   -13136.637   -13136.637   -13295.843   -13295.843     307.9963     307.9963    67025.729    67025.729   -419.77081   -419.77081 
   10000   -13137.784   -13137.784   -13296.924   -13296.924    307.86823    307.86823    66963.131    66963.131    192.18213    192.18213 
Loop time of 22.8667 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.778 ns/day, 6.352 hours/ns, 43.732 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    | 22.443     | 22.443     | 22.443     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052571   | 0.052571   | 0.052571   |   0.0 |  0.23
Output  | 7.676e-05  | 7.676e-05  | 7.676e-05  |   0.0 |  0.00
Modify  | 0.32869    | 0.32869    | 0.32869    |   0.0 |  1.44
Other   |            | 0.0424     |            |       |  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:      525916.0 ave      525916 max      525916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 525916
Ave neighs/atom = 131.47900
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 = 313.694765142148, Press = -4.0272146604205
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   -13137.784   -13137.784   -13296.924   -13296.924    307.86823    307.86823    66963.131    66963.131    192.18213    192.18213 
   11000   -13132.357   -13132.357   -13296.096   -13296.096    316.76455    316.76455    66922.824    66922.824    763.01256    763.01256 
Loop time of 23.0202 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.753 ns/day, 6.395 hours/ns, 43.440 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    | 22.594     | 22.594     | 22.594     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052868   | 0.052868   | 0.052868   |   0.0 |  0.23
Output  | 7.6167e-05 | 7.6167e-05 | 7.6167e-05 |   0.0 |  0.00
Modify  | 0.33019    | 0.33019    | 0.33019    |   0.0 |  1.43
Other   |            | 0.04294    |            |       |  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:      526642.0 ave      526642 max      526642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526642
Ave neighs/atom = 131.66050
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 = 313.241667630763, Press = 2.48756422449817
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   -13132.357   -13132.357   -13296.096   -13296.096    316.76455    316.76455    66922.824    66922.824    763.01256    763.01256 
   12000   -13135.857   -13135.857   -13297.383   -13297.383    312.48342    312.48342    66920.091    66920.091    823.98565    823.98565 
Loop time of 23.125 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.736 ns/day, 6.424 hours/ns, 43.243 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    | 22.693     | 22.693     | 22.693     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053384   | 0.053384   | 0.053384   |   0.0 |  0.23
Output  | 7.5693e-05 | 7.5693e-05 | 7.5693e-05 |   0.0 |  0.00
Modify  | 0.33433    | 0.33433    | 0.33433    |   0.0 |  1.45
Other   |            | 0.04456    |            |       |  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:      526674.0 ave      526674 max      526674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526674
Ave neighs/atom = 131.66850
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 = 313.280049051014, Press = 5.49808010414667
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   -13135.857   -13135.857   -13297.383   -13297.383    312.48342    312.48342    66920.091    66920.091    823.98565    823.98565 
   13000   -13135.178   -13135.178   -13295.734   -13295.734     310.6055     310.6055    67097.959    67097.959   -1417.1564   -1417.1564 
Loop time of 21.6838 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.985 ns/day, 6.023 hours/ns, 46.117 timesteps/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.303     | 21.303     | 21.303     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04861    | 0.04861    | 0.04861    |   0.0 |  0.22
Output  | 7.2121e-05 | 7.2121e-05 | 7.2121e-05 |   0.0 |  0.00
Modify  | 0.29357    | 0.29357    | 0.29357    |   0.0 |  1.35
Other   |            | 0.03855    |            |       |  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:      527308.0 ave      527308 max      527308 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527308
Ave neighs/atom = 131.82700
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 = 313.52460990413, Press = 7.375910912632
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   -13135.178   -13135.178   -13295.734   -13295.734     310.6055     310.6055    67097.959    67097.959   -1417.1564   -1417.1564 
   14000   -13130.694   -13130.694   -13294.851   -13294.851    317.57193    317.57193    67080.717    67080.717   -1214.3063   -1214.3063 
Loop time of 21.8754 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.950 ns/day, 6.077 hours/ns, 45.713 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    | 21.485     | 21.485     | 21.485     |   0.0 | 98.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049627   | 0.049627   | 0.049627   |   0.0 |  0.23
Output  | 9.7574e-05 | 9.7574e-05 | 9.7574e-05 |   0.0 |  0.00
Modify  | 0.30172    | 0.30172    | 0.30172    |   0.0 |  1.38
Other   |            | 0.03903    |            |       |  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:      525990.0 ave      525990 max      525990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 525990
Ave neighs/atom = 131.49750
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 = 313.593804857452, Press = 1.17883542093878
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   -13130.694   -13130.694   -13294.851   -13294.851    317.57193    317.57193    67080.717    67080.717   -1214.3063   -1214.3063 
   15000   -13138.693   -13138.693   -13296.692   -13296.692    305.65978    305.65978    67005.532    67005.532   -405.03527   -405.03527 
Loop time of 20.9089 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.132 ns/day, 5.808 hours/ns, 47.827 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    | 20.55      | 20.55      | 20.55      |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04689    | 0.04689    | 0.04689    |   0.0 |  0.22
Output  | 6.0688e-05 | 6.0688e-05 | 6.0688e-05 |   0.0 |  0.00
Modify  | 0.27652    | 0.27652    | 0.27652    |   0.0 |  1.32
Other   |            | 0.03489    |            |       |  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:      526160.0 ave      526160 max      526160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526160
Ave neighs/atom = 131.54000
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 = 313.646072455179, Press = -0.256094392039173
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   -13138.693   -13138.693   -13296.692   -13296.692    305.65978    305.65978    67005.532    67005.532   -405.03527   -405.03527 
   16000   -13134.329   -13134.329   -13297.034   -13297.034    314.76481    314.76481    67011.459    67011.459   -357.02257   -357.02257 
Loop time of 20.9568 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.123 ns/day, 5.821 hours/ns, 47.717 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    | 20.598     | 20.598     | 20.598     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046863   | 0.046863   | 0.046863   |   0.0 |  0.22
Output  | 7.5054e-05 | 7.5054e-05 | 7.5054e-05 |   0.0 |  0.00
Modify  | 0.27708    | 0.27708    | 0.27708    |   0.0 |  1.32
Other   |            | 0.03501    |            |       |  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:      526342.0 ave      526342 max      526342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526342
Ave neighs/atom = 131.58550
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 = 313.591418346338, Press = -0.23699807174204
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   -13134.329   -13134.329   -13297.034   -13297.034    314.76481    314.76481    67011.459    67011.459   -357.02257   -357.02257 
   17000   -13136.508   -13136.508   -13298.907   -13298.907    314.17308    314.17308    66960.265    66960.265     149.2566     149.2566 
Loop time of 22.0423 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.920 ns/day, 6.123 hours/ns, 45.367 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    | 21.648     | 21.648     | 21.648     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049808   | 0.049808   | 0.049808   |   0.0 |  0.23
Output  | 7.341e-05  | 7.341e-05  | 7.341e-05  |   0.0 |  0.00
Modify  | 0.30542    | 0.30542    | 0.30542    |   0.0 |  1.39
Other   |            | 0.03931    |            |       |  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:      526312.0 ave      526312 max      526312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526312
Ave neighs/atom = 131.57800
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 = 313.385020882527, Press = -2.18633824024344
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   -13136.508   -13136.508   -13298.907   -13298.907    314.17308    314.17308    66960.265    66960.265     149.2566     149.2566 
   18000   -13130.969   -13130.969   -13298.063   -13298.063    323.25539    323.25539     66837.69     66837.69    2065.2035    2065.2035 
Loop time of 20.9104 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.132 ns/day, 5.808 hours/ns, 47.823 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    | 20.548     | 20.548     | 20.548     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047265   | 0.047265   | 0.047265   |   0.0 |  0.23
Output  | 7.335e-05  | 7.335e-05  | 7.335e-05  |   0.0 |  0.00
Modify  | 0.27903    | 0.27903    | 0.27903    |   0.0 |  1.33
Other   |            | 0.03612    |            |       |  0.17

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:      526638.0 ave      526638 max      526638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526638
Ave neighs/atom = 131.65950
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 = 313.382811248846, Press = -0.733333850410849
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   -13130.969   -13130.969   -13298.063   -13298.063    323.25539    323.25539     66837.69     66837.69    2065.2035    2065.2035 
   19000   -13133.512   -13133.512   -13298.237   -13298.237    318.67301    318.67301    66905.058    66905.058    1085.5251    1085.5251 
Loop time of 20.9529 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.124 ns/day, 5.820 hours/ns, 47.726 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    | 20.591     | 20.591     | 20.591     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047059   | 0.047059   | 0.047059   |   0.0 |  0.22
Output  | 7.3974e-05 | 7.3974e-05 | 7.3974e-05 |   0.0 |  0.00
Modify  | 0.27874    | 0.27874    | 0.27874    |   0.0 |  1.33
Other   |            | 0.03623    |            |       |  0.17

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:      527638.0 ave      527638 max      527638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527638
Ave neighs/atom = 131.90950
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 = 313.359141068922, Press = 3.36308539682779
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 
   19000   -13133.512   -13133.512   -13298.237   -13298.237    318.67301    318.67301    66905.058    66905.058    1085.5251    1085.5251 
   20000   -13135.276   -13135.276   -13297.147   -13297.147    313.14949    313.14949     67040.12     67040.12   -889.05764   -889.05764 
Loop time of 20.8995 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.134 ns/day, 5.805 hours/ns, 47.848 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    | 20.54      | 20.54      | 20.54      |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047001   | 0.047001   | 0.047001   |   0.0 |  0.22
Output  | 9.4054e-05 | 9.4054e-05 | 9.4054e-05 |   0.0 |  0.00
Modify  | 0.27736    | 0.27736    | 0.27736    |   0.0 |  1.33
Other   |            | 0.03545    |            |       |  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:      527082.0 ave      527082 max      527082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527082
Ave neighs/atom = 131.77050
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 = 313.304066595806, Press = 2.3216878971531
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 
   20000   -13135.276   -13135.276   -13297.147   -13297.147    313.14949    313.14949     67040.12     67040.12   -889.05764   -889.05764 
   21000   -13132.762   -13132.762   -13294.107   -13294.107    312.13266    312.13266    67001.773    67001.773   -163.43292   -163.43292 
Loop time of 20.8888 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.136 ns/day, 5.802 hours/ns, 47.872 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    | 20.532     | 20.532     | 20.532     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046912   | 0.046912   | 0.046912   |   0.0 |  0.22
Output  | 6.7775e-05 | 6.7775e-05 | 6.7775e-05 |   0.0 |  0.00
Modify  | 0.27546    | 0.27546    | 0.27546    |   0.0 |  1.32
Other   |            | 0.03441    |            |       |  0.16

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:      526218.0 ave      526218 max      526218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526218
Ave neighs/atom = 131.55450
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
66981.370856736

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0