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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.6200000196695328*${_u_distance}
variable latticeconst_converted equal 3.6200000196695328*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.62000001966953
Lattice spacing in x,y,z = 3.6200000 3.6200000 3.6200000
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 (36.200000 36.200000 36.200000)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_000
pair_coeff * * Cu
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47437.9287732722    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9287732722/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9287732722/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9287732722/(1*1*${_u_distance})
variable      V0_metal equal 47437.9287732722/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47437.9287732722*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47437.9287732722 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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 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   -13998.129   -13998.129       -14160       -14160       313.15       313.15    47437.929    47437.929    3644.6862    3644.6862 
    1000   -13821.541   -13821.541   -13978.044   -13978.044    302.76539    302.76539    48175.197    48175.197    454.44202    454.44202 
Loop time of 145.997 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.592 ns/day, 40.555 hours/ns, 6.849 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 145.72     | 145.72     | 145.72     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058885   | 0.058885   | 0.058885   |   0.0 |  0.04
Output  | 5.19e-05   | 5.19e-05   | 5.19e-05   |   0.0 |  0.00
Modify  | 0.18041    | 0.18041    | 0.18041    |   0.0 |  0.12
Other   |            | 0.03918    |            |       |  0.03

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
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   -13821.541   -13821.541   -13978.044   -13978.044    302.76539    302.76539    48175.197    48175.197    454.44202    454.44202 
    2000   -13835.496   -13835.496   -13997.028   -13997.028    312.49423    312.49423    48164.438    48164.438   -928.71718   -928.71718 
Loop time of 144.155 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.599 ns/day, 40.043 hours/ns, 6.937 timesteps/s
79.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 143.87     | 143.87     | 143.87     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039378   | 0.039378   | 0.039378   |   0.0 |  0.03
Output  | 4.97e-05   | 4.97e-05   | 4.97e-05   |   0.0 |  0.00
Modify  | 0.22583    | 0.22583    | 0.22583    |   0.0 |  0.16
Other   |            | 0.01951    |            |       |  0.01

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:      525794.0 ave      525794 max      525794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 525794
Ave neighs/atom = 131.44850
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
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   -13835.496   -13835.496   -13997.028   -13997.028    312.49423    312.49423    48164.438    48164.438   -928.71718   -928.71718 
    3000   -13828.976   -13828.976   -13992.754   -13992.754    316.84002    316.84002    48160.728    48160.728   -480.57827   -480.57827 
Loop time of 142.873 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.605 ns/day, 39.687 hours/ns, 6.999 timesteps/s
79.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.59     | 142.59     | 142.59     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068708   | 0.068708   | 0.068708   |   0.0 |  0.05
Output  | 4.92e-05   | 4.92e-05   | 4.92e-05   |   0.0 |  0.00
Modify  | 0.19914    | 0.19914    | 0.19914    |   0.0 |  0.14
Other   |            | 0.0192     |            |       |  0.01

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:      528232.0 ave      528232 max      528232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528232
Ave neighs/atom = 132.05800
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
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   -13828.976   -13828.976   -13992.754   -13992.754    316.84002    316.84002    48160.728    48160.728   -480.57827   -480.57827 
    4000   -13835.356   -13835.356    -13993.08    -13993.08    305.12784    305.12784    48140.523    48140.523    17.234367    17.234367 
Loop time of 141.026 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.613 ns/day, 39.174 hours/ns, 7.091 timesteps/s
80.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.74     | 140.74     | 140.74     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039238   | 0.039238   | 0.039238   |   0.0 |  0.03
Output  | 6.41e-05   | 6.41e-05   | 6.41e-05   |   0.0 |  0.00
Modify  | 0.22534    | 0.22534    | 0.22534    |   0.0 |  0.16
Other   |            | 0.01931    |            |       |  0.01

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:      527538.0 ave      527538 max      527538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527538
Ave neighs/atom = 131.88450
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
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   -13835.356   -13835.356    -13993.08    -13993.08    305.12784    305.12784    48140.523    48140.523    17.234367    17.234367 
    5000   -13827.079   -13827.079   -13990.654   -13990.654    316.44743    316.44743    48128.909    48128.909    808.55622    808.55622 
Loop time of 145.813 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.593 ns/day, 40.504 hours/ns, 6.858 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 145.55     | 145.55     | 145.55     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039395   | 0.039395   | 0.039395   |   0.0 |  0.03
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.20486    | 0.20486    | 0.20486    |   0.0 |  0.14
Other   |            | 0.01978    |            |       |  0.01

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:      527908.0 ave      527908 max      527908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527908
Ave neighs/atom = 131.97700
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 = 316.123998229948, Press = -163.187622540796
next a
jump SELF top
variable a loop 2000
run 1000
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   -13827.079   -13827.079   -13990.654   -13990.654    316.44743    316.44743    48128.909    48128.909    808.55622    808.55622 
    6000   -13836.089   -13836.089   -13998.477   -13998.477    314.15163    314.15163    48152.242    48152.242   -646.35024   -646.35024 
Loop time of 140.975 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.613 ns/day, 39.160 hours/ns, 7.093 timesteps/s
81.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.69     | 140.69     | 140.69     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039112   | 0.039112   | 0.039112   |   0.0 |  0.03
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.20643    | 0.20643    | 0.20643    |   0.0 |  0.15
Other   |            | 0.03928    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5844.00 ave        5844 max        5844 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:      527778.0 ave      527778 max      527778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527778
Ave neighs/atom = 131.94450
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 = 313.322953410258, Press = 15.1420325476079
next a
jump SELF top
variable a loop 2000
run 1000
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   -13836.089   -13836.089   -13998.477   -13998.477    314.15163    314.15163    48152.242    48152.242   -646.35024   -646.35024 
    7000   -13827.596   -13827.596   -13990.786   -13990.786    315.70151    315.70151    48216.132    48216.132   -1764.4039   -1764.4039 
Loop time of 140.922 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.613 ns/day, 39.145 hours/ns, 7.096 timesteps/s
82.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.64     | 140.64     | 140.64     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041044   | 0.041044   | 0.041044   |   0.0 |  0.03
Output  | 2.94e-05   | 2.94e-05   | 2.94e-05   |   0.0 |  0.00
Modify  | 0.21865    | 0.21865    | 0.21865    |   0.0 |  0.16
Other   |            | 0.01933    |            |       |  0.01

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:      528742.0 ave      528742 max      528742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528742
Ave neighs/atom = 132.18550
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 = 313.261087275309, Press = -28.1176445083424
next a
jump SELF top
variable a loop 2000
run 1000
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   -13827.596   -13827.596   -13990.786   -13990.786    315.70151    315.70151    48216.132    48216.132   -1764.4039   -1764.4039 
    8000   -13832.187   -13832.187   -13992.789   -13992.789     310.6959     310.6959    48076.654    48076.654    1906.1938    1906.1938 
Loop time of 144.334 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.599 ns/day, 40.093 hours/ns, 6.928 timesteps/s
79.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144.01     | 144.01     | 144.01     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039397   | 0.039397   | 0.039397   |   0.0 |  0.03
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.20815    | 0.20815    | 0.20815    |   0.0 |  0.14
Other   |            | 0.07921    |            |       |  0.05

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:      527142.0 ave      527142 max      527142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527142
Ave neighs/atom = 131.78550
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 = 313.274405551623, Press = -21.3987236082691
next a
jump SELF top
variable a loop 2000
run 1000
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   -13832.187   -13832.187   -13992.789   -13992.789     310.6959     310.6959    48076.654    48076.654    1906.1938    1906.1938 
    9000   -13830.538   -13830.538   -13992.096   -13992.096    312.54356    312.54356    48123.784    48123.784      663.351      663.351 
Loop time of 149.542 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.578 ns/day, 41.540 hours/ns, 6.687 timesteps/s
76.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.28     | 149.28     | 149.28     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039367   | 0.039367   | 0.039367   |   0.0 |  0.03
Output  | 3.17e-05   | 3.17e-05   | 3.17e-05   |   0.0 |  0.00
Modify  | 0.18726    | 0.18726    | 0.18726    |   0.0 |  0.13
Other   |            | 0.03917    |            |       |  0.03

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:      528528.0 ave      528528 max      528528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528528
Ave neighs/atom = 132.13200
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 = 313.341868558056, Press = 6.4986437259927
next a
jump SELF top
variable a loop 2000
run 1000
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   -13830.538   -13830.538   -13992.096   -13992.096    312.54356    312.54356    48123.784    48123.784      663.351      663.351 
   10000   -13831.678   -13831.678   -13994.998   -13994.998    315.95365    315.95365    48177.445    48177.445   -1041.7328   -1041.7328 
Loop time of 148.424 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.582 ns/day, 41.229 hours/ns, 6.737 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 148.13     | 148.13     | 148.13     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040261   | 0.040261   | 0.040261   |   0.0 |  0.03
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.23063    | 0.23063    | 0.23063    |   0.0 |  0.16
Other   |            | 0.01982    |            |       |  0.01

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:      528172.0 ave      528172 max      528172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528172
Ave neighs/atom = 132.04300
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 = 313.237150613786, Press = -2.39101092667533
next a
jump SELF top
variable a loop 2000
run 1000
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   -13831.678   -13831.678   -13994.998   -13994.998    315.95365    315.95365    48177.445    48177.445   -1041.7328   -1041.7328 
   11000   -13830.805   -13830.805   -13993.973   -13993.973    315.65888    315.65888    48147.938    48147.938   -195.18916   -195.18916 
Loop time of 146.308 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.591 ns/day, 40.641 hours/ns, 6.835 timesteps/s
78.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 145.97     | 145.97     | 145.97     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039268   | 0.039268   | 0.039268   |   0.0 |  0.03
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.27451    | 0.27451    | 0.27451    |   0.0 |  0.19
Other   |            | 0.01937    |            |       |  0.01

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:      527948.0 ave      527948 max      527948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527948
Ave neighs/atom = 131.98700
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 = 312.952836955897, Press = -4.24775475830565
next a
jump SELF top
variable a loop 2000
run 1000
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   -13830.805   -13830.805   -13993.973   -13993.973    315.65888    315.65888    48147.938    48147.938   -195.18916   -195.18916 
   12000   -13836.741   -13836.741   -13995.866   -13995.866    307.83703    307.83703      48118.3      48118.3     407.1257     407.1257 
Loop time of 141.391 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.611 ns/day, 39.275 hours/ns, 7.073 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.14     | 141.14     | 141.14     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060075   | 0.060075   | 0.060075   |   0.0 |  0.04
Output  | 3.3e-05    | 3.3e-05    | 3.3e-05    |   0.0 |  0.00
Modify  | 0.17663    | 0.17663    | 0.17663    |   0.0 |  0.12
Other   |            | 0.01892    |            |       |  0.01

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:      527972.0 ave      527972 max      527972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527972
Ave neighs/atom = 131.99300
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 = 312.856619572969, Press = -2.29788588119559
next a
jump SELF top
variable a loop 2000
run 1000
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   -13836.741   -13836.741   -13995.866   -13995.866    307.83703    307.83703      48118.3      48118.3     407.1257     407.1257 
   13000   -13832.467   -13832.467   -13994.807   -13994.807     314.0589     314.0589    48119.549    48119.549    572.61899    572.61899 
Loop time of 146.487 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.590 ns/day, 40.691 hours/ns, 6.827 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 146.17     | 146.17     | 146.17     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054657   | 0.054657   | 0.054657   |   0.0 |  0.04
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.23822    | 0.23822    | 0.23822    |   0.0 |  0.16
Other   |            | 0.01969    |            |       |  0.01

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:      528372.0 ave      528372 max      528372 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528372
Ave neighs/atom = 132.09300
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 = 312.99124417583, Press = 1.53551541034365
next a
jump SELF top
variable a loop 2000
run 1000
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   -13832.467   -13832.467   -13994.807   -13994.807     314.0589     314.0589    48119.549    48119.549    572.61899    572.61899 
   14000   -13831.584   -13831.584   -13993.241   -13993.241     312.7379     312.7379     48208.41     48208.41   -1846.1094   -1846.1094 
Loop time of 145.661 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.593 ns/day, 40.461 hours/ns, 6.865 timesteps/s
79.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 145.39     | 145.39     | 145.39     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059277   | 0.059277   | 0.059277   |   0.0 |  0.04
Output  | 3.73e-05   | 3.73e-05   | 3.73e-05   |   0.0 |  0.00
Modify  | 0.18872    | 0.18872    | 0.18872    |   0.0 |  0.13
Other   |            | 0.01937    |            |       |  0.01

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:      528392.0 ave      528392 max      528392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528392
Ave neighs/atom = 132.09800
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 = 313.137198422345, Press = -0.669954199933364
next a
jump SELF top
variable a loop 2000
run 1000
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   -13831.584   -13831.584   -13993.241   -13993.241     312.7379     312.7379     48208.41     48208.41   -1846.1094   -1846.1094 
   15000   -13832.275   -13832.275   -13995.785   -13995.785    316.32213    316.32213    48127.692    48127.692    224.75738    224.75738 
Loop time of 142.655 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.606 ns/day, 39.626 hours/ns, 7.010 timesteps/s
80.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.37     | 142.37     | 142.37     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05954    | 0.05954    | 0.05954    |   0.0 |  0.04
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.20254    | 0.20254    | 0.20254    |   0.0 |  0.14
Other   |            | 0.01908    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5844.00 ave        5844 max        5844 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:      527132.0 ave      527132 max      527132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 527132
Ave neighs/atom = 131.78300
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 = 313.249980689711, Press = -8.69079150250124
next a
jump SELF top
variable a loop 2000
run 1000
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   -13832.275   -13832.275   -13995.785   -13995.785    316.32213    316.32213    48127.692    48127.692    224.75738    224.75738 
   16000   -13825.262   -13825.262   -13989.234   -13989.234    317.21419    317.21419    48118.005    48118.005    1138.3089    1138.3089 
Loop time of 142.264 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.607 ns/day, 39.518 hours/ns, 7.029 timesteps/s
80.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.02     | 142.02     | 142.02     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039151   | 0.039151   | 0.039151   |   0.0 |  0.03
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.18605    | 0.18605    | 0.18605    |   0.0 |  0.13
Other   |            | 0.01912    |            |       |  0.01

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:      528314.0 ave      528314 max      528314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528314
Ave neighs/atom = 132.07850
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
48144.0565569542

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0