# 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 4.153700065612796*${_u_distance}
variable latticeconst_converted equal 4.153700065612796*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.1537000656128
Lattice spacing in x,y,z = 4.1537001 4.1537001 4.1537001
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 (41.537001 41.537001 41.537001)
  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 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

kim_interactions Au
#=== BEGIN kim_interactions ==================================
pair_style kim EAM_QuinticClampedSpline_Kim_2021_PtAu__MO_463728687265_000
pair_coeff * * Au
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 71664.71863725    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 71664.71863725/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 71664.71863725/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 71664.71863725/(1*1*${_u_distance})
variable      V0_metal equal 71664.71863725/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 71664.71863725*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 71664.71863725 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 = 8.65
  ghost atom cutoff = 8.65
  binsize = 4.325, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.65
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11970.413   -11970.413   -12132.284   -12132.284       313.15       313.15    71664.719    71664.719    2412.5133    2412.5133 
    1000   -11783.564   -11783.564   -11955.087   -11955.087    331.82278    331.82278    73029.631    73029.631    1623.9954    1623.9954 
Loop time of 15.2709 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.658 ns/day, 4.242 hours/ns, 65.484 timesteps/s
95.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.014     | 15.014     | 15.014     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05299    | 0.05299    | 0.05299    |   0.0 |  0.35
Output  | 4.29e-05   | 4.29e-05   | 4.29e-05   |   0.0 |  0.00
Modify  | 0.18379    | 0.18379    | 0.18379    |   0.0 |  1.20
Other   |            | 0.02026    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      560000.0 ave      560000 max      560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140.00000
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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11783.564   -11783.564   -11955.087   -11955.087    331.82278    331.82278    73029.631    73029.631    1623.9954    1623.9954 
    2000   -11803.694   -11803.694   -11963.062   -11963.062    308.30883    308.30883    73008.675    73008.675    880.61249    880.61249 
Loop time of 16.5921 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.207 ns/day, 4.609 hours/ns, 60.270 timesteps/s
86.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.296     | 16.296     | 16.296     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081711   | 0.081711   | 0.081711   |   0.0 |  0.49
Output  | 4.37e-05   | 4.37e-05   | 4.37e-05   |   0.0 |  0.00
Modify  | 0.17559    | 0.17559    | 0.17559    |   0.0 |  1.06
Other   |            | 0.03927    |            |       |  0.24

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8189.00 ave        8189 max        8189 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:      569794.0 ave      569794 max      569794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 569794
Ave neighs/atom = 142.44850
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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11803.694   -11803.694   -11963.062   -11963.062    308.30883    308.30883    73008.675    73008.675    880.61249    880.61249 
    3000   -11805.149   -11805.149    -11962.77    -11962.77    304.92807    304.92807    73013.588    73013.588    671.42969    671.42969 
Loop time of 25.1724 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.432 ns/day, 6.992 hours/ns, 39.726 timesteps/s
62.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.83      | 24.83      | 24.83      |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067968   | 0.067968   | 0.067968   |   0.0 |  0.27
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.25341    | 0.25341    | 0.25341    |   0.0 |  1.01
Other   |            | 0.02128    |            |       |  0.08

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8187.00 ave        8187 max        8187 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:      568608.0 ave      568608 max      568608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 568608
Ave neighs/atom = 142.15200
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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11805.149   -11805.149    -11962.77    -11962.77    304.92807    304.92807    73013.588    73013.588    671.42969    671.42969 
    4000   -11802.426   -11802.426   -11964.274   -11964.274    313.10692    313.10692     73068.92     73068.92   -472.20032   -472.20032 
Loop time of 20.8733 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.139 ns/day, 5.798 hours/ns, 47.908 timesteps/s
74.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.534     | 20.534     | 20.534     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093143   | 0.093143   | 0.093143   |   0.0 |  0.45
Output  | 4.42e-05   | 4.42e-05   | 4.42e-05   |   0.0 |  0.00
Modify  | 0.22525    | 0.22525    | 0.22525    |   0.0 |  1.08
Other   |            | 0.02081    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8188.00 ave        8188 max        8188 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:      568652.0 ave      568652 max      568652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 568652
Ave neighs/atom = 142.16300
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) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11802.426   -11802.426   -11964.274   -11964.274    313.10692    313.10692     73068.92     73068.92   -472.20032   -472.20032 
    5000   -11798.935   -11798.935   -11963.836   -11963.836    319.01283    319.01283    73051.593    73051.593   -57.872171   -57.872171 
Loop time of 19.9392 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.333 ns/day, 5.539 hours/ns, 50.152 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    | 19.657     | 19.657     | 19.657     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053681   | 0.053681   | 0.053681   |   0.0 |  0.27
Output  | 3.69e-05   | 3.69e-05   | 3.69e-05   |   0.0 |  0.00
Modify  | 0.20791    | 0.20791    | 0.20791    |   0.0 |  1.04
Other   |            | 0.02073    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8186.00 ave        8186 max        8186 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:      567976.0 ave      567976 max      567976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 567976
Ave neighs/atom = 141.99400
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 = 313.412522571774, Press = -241.344095080887
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11798.935   -11798.935   -11963.836   -11963.836    319.01283    319.01283    73051.593    73051.593   -57.872171   -57.872171 
    6000   -11806.235   -11806.235   -11966.857   -11966.857    310.73441    310.73441    73058.466    73058.466   -680.35486   -680.35486 
Loop time of 21.0388 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.107 ns/day, 5.844 hours/ns, 47.531 timesteps/s
76.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.688     | 20.688     | 20.688     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074588   | 0.074588   | 0.074588   |   0.0 |  0.35
Output  | 3.17e-05   | 3.17e-05   | 3.17e-05   |   0.0 |  0.00
Modify  | 0.23518    | 0.23518    | 0.23518    |   0.0 |  1.12
Other   |            | 0.04103    |            |       |  0.20

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8185.00 ave        8185 max        8185 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:      568474.0 ave      568474 max      568474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 568474
Ave neighs/atom = 142.11850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.686133876232, Press = -7.49229917355256
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11806.235   -11806.235   -11966.857   -11966.857    310.73441    310.73441    73058.466    73058.466   -680.35486   -680.35486 
    7000   -11801.379   -11801.379   -11964.349   -11964.349    315.27674    315.27674    73092.444    73092.444   -932.12109   -932.12109 
Loop time of 19.2394 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.491 ns/day, 5.344 hours/ns, 51.977 timesteps/s
83.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.926     | 18.926     | 18.926     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095712   | 0.095712   | 0.095712   |   0.0 |  0.50
Output  | 3.49e-05   | 3.49e-05   | 3.49e-05   |   0.0 |  0.00
Modify  | 0.19663    | 0.19663    | 0.19663    |   0.0 |  1.02
Other   |            | 0.02106    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8187.00 ave        8187 max        8187 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:      567684.0 ave      567684 max      567684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 567684
Ave neighs/atom = 141.92100
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 = 313.107333256772, Press = -39.3821598981794
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11801.379   -11801.379   -11964.349   -11964.349    315.27674    315.27674    73092.444    73092.444   -932.12109   -932.12109 
    8000   -11801.112   -11801.112   -11963.013   -11963.013    313.20826    313.20826    73149.733    73149.733   -1853.0437   -1853.0437 
Loop time of 19.6544 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.396 ns/day, 5.460 hours/ns, 50.879 timesteps/s
81.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.337     | 19.337     | 19.337     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055905   | 0.055905   | 0.055905   |   0.0 |  0.28
Output  | 3.36e-05   | 3.36e-05   | 3.36e-05   |   0.0 |  0.00
Modify  | 0.23992    | 0.23992    | 0.23992    |   0.0 |  1.22
Other   |            | 0.02152    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8190.00 ave        8190 max        8190 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:      567888.0 ave      567888 max      567888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 567888
Ave neighs/atom = 141.97200
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 = 313.344859762476, Press = -12.4854281808508
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11801.112   -11801.112   -11963.013   -11963.013    313.20826    313.20826    73149.733    73149.733   -1853.0437   -1853.0437 
    9000   -11802.906   -11802.906   -11964.584   -11964.584    312.77685    312.77685     73097.06     73097.06   -1067.1136   -1067.1136 
Loop time of 20.1304 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.292 ns/day, 5.592 hours/ns, 49.676 timesteps/s
80.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.857     | 19.857     | 19.857     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056013   | 0.056013   | 0.056013   |   0.0 |  0.28
Output  | 3.52e-05   | 3.52e-05   | 3.52e-05   |   0.0 |  0.00
Modify  | 0.19609    | 0.19609    | 0.19609    |   0.0 |  0.97
Other   |            | 0.02164    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8190.00 ave        8190 max        8190 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:      567604.0 ave      567604 max      567604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 567604
Ave neighs/atom = 141.90100
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 = 313.348745128558, Press = -2.96734319581563
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11802.906   -11802.906   -11964.584   -11964.584    312.77685    312.77685     73097.06     73097.06   -1067.1136   -1067.1136 
   10000   -11802.689   -11802.689   -11964.179   -11964.179    312.41197    312.41197    73075.277    73075.277   -614.37381   -614.37381 
Loop time of 18.7492 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.608 ns/day, 5.208 hours/ns, 53.336 timesteps/s
86.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.41      | 18.41      | 18.41      |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057638   | 0.057638   | 0.057638   |   0.0 |  0.31
Output  | 3.78e-05   | 3.78e-05   | 3.78e-05   |   0.0 |  0.00
Modify  | 0.25978    | 0.25978    | 0.25978    |   0.0 |  1.39
Other   |            | 0.02183    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8192.00 ave        8192 max        8192 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:      567790.0 ave      567790 max      567790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 567790
Ave neighs/atom = 141.94750
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 = 313.393943698233, Press = -3.97333488670796
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11802.689   -11802.689   -11964.179   -11964.179    312.41197    312.41197    73075.277    73075.277   -614.37381   -614.37381 
   11000   -11803.915   -11803.915   -11967.837   -11967.837    317.11877    317.11877    73011.411    73011.411    148.82741    148.82741 
Loop time of 19.4013 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.453 ns/day, 5.389 hours/ns, 51.543 timesteps/s
82.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.151     | 19.151     | 19.151     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05557    | 0.05557    | 0.05557    |   0.0 |  0.29
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.17377    | 0.17377    | 0.17377    |   0.0 |  0.90
Other   |            | 0.0211     |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8190.00 ave        8190 max        8190 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:      567684.0 ave      567684 max      567684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 567684
Ave neighs/atom = 141.92100
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 = 313.21896674781, Press = 1.36611135789776
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11803.915   -11803.915   -11967.837   -11967.837    317.11877    317.11877    73011.411    73011.411    148.82741    148.82741 
   12000   -11800.528   -11800.528   -11961.775   -11961.775    311.94386    311.94386    73070.691    73070.691   -171.58856   -171.58856 
Loop time of 18.8541 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.583 ns/day, 5.237 hours/ns, 53.039 timesteps/s
85.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.51      | 18.51      | 18.51      |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05647    | 0.05647    | 0.05647    |   0.0 |  0.30
Output  | 3.75e-05   | 3.75e-05   | 3.75e-05   |   0.0 |  0.00
Modify  | 0.25534    | 0.25534    | 0.25534    |   0.0 |  1.35
Other   |            | 0.03276    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8193.00 ave        8193 max        8193 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:      568378.0 ave      568378 max      568378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 568378
Ave neighs/atom = 142.09450
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 = 313.144376991472, Press = -0.512999316497069
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11800.528   -11800.528   -11961.775   -11961.775    311.94386    311.94386    73070.691    73070.691   -171.58856   -171.58856 
   13000   -11801.562   -11801.562   -11965.567   -11965.567    317.27891    317.27891    73019.739    73019.739    303.03465    303.03465 
Loop time of 17.9783 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.806 ns/day, 4.994 hours/ns, 55.623 timesteps/s
88.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.707     | 17.707     | 17.707     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054985   | 0.054985   | 0.054985   |   0.0 |  0.31
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.19368    | 0.19368    | 0.19368    |   0.0 |  1.08
Other   |            | 0.02255    |            |       |  0.13

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8191.00 ave        8191 max        8191 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:      568340.0 ave      568340 max      568340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 568340
Ave neighs/atom = 142.08500
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 = 313.356385903984, Press = 1.72513494568218
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11801.562   -11801.562   -11965.567   -11965.567    317.27891    317.27891    73019.739    73019.739    303.03465    303.03465 
   14000   -11803.691   -11803.691   -11966.886   -11966.886    315.71141    315.71141    73122.838    73122.838   -1848.9995   -1848.9995 
Loop time of 19.1893 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.503 ns/day, 5.330 hours/ns, 52.112 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    | 18.863     | 18.863     | 18.863     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094405   | 0.094405   | 0.094405   |   0.0 |  0.49
Output  | 3.6e-05    | 3.6e-05    | 3.6e-05    |   0.0 |  0.00
Modify  | 0.21144    | 0.21144    | 0.21144    |   0.0 |  1.10
Other   |            | 0.02081    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8191.00 ave        8191 max        8191 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:      568226.0 ave      568226 max      568226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 568226
Ave neighs/atom = 142.05650
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 = 313.222705517729, Press = -3.02430292502106
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11803.691   -11803.691   -11966.886   -11966.886    315.71141    315.71141    73122.838    73122.838   -1848.9995   -1848.9995 
   15000   -11798.213   -11798.213   -11960.358   -11960.358    313.67979    313.67979    73111.485    73111.485    -669.7435    -669.7435 
Loop time of 18.9439 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.561 ns/day, 5.262 hours/ns, 52.788 timesteps/s
83.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.654     | 18.654     | 18.654     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074386   | 0.074386   | 0.074386   |   0.0 |  0.39
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.19458    | 0.19458    | 0.19458    |   0.0 |  1.03
Other   |            | 0.02106    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8194.00 ave        8194 max        8194 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:      567692.0 ave      567692 max      567692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 567692
Ave neighs/atom = 141.92300
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 = 313.288752426618, Press = -3.09662953846388
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11798.213   -11798.213   -11960.358   -11960.358    313.67979    313.67979    73111.485    73111.485    -669.7435    -669.7435 
   16000   -11811.575   -11811.575   -11966.767   -11966.767    300.22904    300.22904    73067.853    73067.853   -977.77346   -977.77346 
Loop time of 18.5673 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.653 ns/day, 5.158 hours/ns, 53.858 timesteps/s
83.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.291     | 18.291     | 18.291     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063504   | 0.063504   | 0.063504   |   0.0 |  0.34
Output  | 3.46e-05   | 3.46e-05   | 3.46e-05   |   0.0 |  0.00
Modify  | 0.19169    | 0.19169    | 0.19169    |   0.0 |  1.03
Other   |            | 0.02104    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8186.00 ave        8186 max        8186 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:      568388.0 ave      568388 max      568388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 568388
Ave neighs/atom = 142.09700
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 = 313.092483524356, Press = -0.873779746269406
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11811.575   -11811.575   -11966.767   -11966.767    300.22904    300.22904    73067.853    73067.853   -977.77346   -977.77346 
   17000   -11802.808   -11802.808   -11964.961   -11964.961     313.6958     313.6958    73116.926    73116.926   -1516.3177   -1516.3177 
Loop time of 19.3654 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.462 ns/day, 5.379 hours/ns, 51.638 timesteps/s
79.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.052     | 19.052     | 19.052     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053445   | 0.053445   | 0.053445   |   0.0 |  0.28
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.22842    | 0.22842    | 0.22842    |   0.0 |  1.18
Other   |            | 0.03111    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8186.00 ave        8186 max        8186 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:      567898.0 ave      567898 max      567898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 567898
Ave neighs/atom = 141.97450
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 = 313.059003326249, Press = 1.11678372220884
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -11802.808   -11802.808   -11964.961   -11964.961     313.6958     313.6958    73116.926    73116.926   -1516.3177   -1516.3177 
   18000   -11801.592   -11801.592   -11962.153   -11962.153    310.61668    310.61668    73116.954    73116.954   -1107.5602   -1107.5602 
Loop time of 18.3207 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.716 ns/day, 5.089 hours/ns, 54.583 timesteps/s
91.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.987     | 17.987     | 17.987     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075267   | 0.075267   | 0.075267   |   0.0 |  0.41
Output  | 2.75e-05   | 2.75e-05   | 2.75e-05   |   0.0 |  0.00
Modify  | 0.21725    | 0.21725    | 0.21725    |   0.0 |  1.19
Other   |            | 0.04158    |            |       |  0.23

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8191.00 ave        8191 max        8191 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:      567518.0 ave      567518 max      567518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 567518
Ave neighs/atom = 141.87950
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
73044.0900282885

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0