# 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 3.976400005817414*${_u_distance}
variable latticeconst_converted equal 3.976400005817414*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.97640000581741
Lattice spacing in x,y,z = 3.9764000 3.9764000 3.9764000
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 (39.764000 39.764000 39.764000)
  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 195.078*${_u_mass}
variable mass_converted equal 195.078*1

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


mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 62873.8706516944    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 62873.8706516944/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 62873.8706516944/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 62873.8706516944/(1*1*${_u_distance})
variable      V0_metal equal 62873.8706516944/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 62873.8706516944*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 62873.8706516944 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -21850.466   -21850.466   -22022.675   -22022.675       333.15       333.15    62873.871    62873.871     2925.521     2925.521 
    1000   -21661.817   -21661.817   -21830.748   -21830.748    326.80677    326.80677    63540.806    63540.806    3408.7665    3408.7665 
Loop time of 26.1653 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.302 ns/day, 7.268 hours/ns, 38.219 timesteps/s
65.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.805     | 25.805     | 25.805     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088916   | 0.088916   | 0.088916   |   0.0 |  0.34
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.24908    | 0.24908    | 0.24908    |   0.0 |  0.95
Other   |            | 0.02199    |            |       |  0.08

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:      704000.0 ave      704000 max      704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176.00000
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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -21661.817   -21661.817   -21830.748   -21830.748    326.80677    326.80677    63540.806    63540.806    3408.7665    3408.7665 
    2000   -21673.205   -21673.205    -21849.63    -21849.63    341.30553    341.30553    63564.549    63564.549    248.72861    248.72861 
Loop time of 22.3087 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.873 ns/day, 6.197 hours/ns, 44.826 timesteps/s
79.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.985     | 21.985     | 21.985     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054025   | 0.054025   | 0.054025   |   0.0 |  0.24
Output  | 4.47e-05   | 4.47e-05   | 4.47e-05   |   0.0 |  0.00
Modify  | 0.24817    | 0.24817    | 0.24817    |   0.0 |  1.11
Other   |            | 0.02187    |            |       |  0.10

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:      694260.0 ave      694260 max      694260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694260
Ave neighs/atom = 173.56500
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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -21673.205   -21673.205    -21849.63    -21849.63    341.30553    341.30553    63564.549    63564.549    248.72861    248.72861 
    3000   -21674.423   -21674.423   -21846.694   -21846.694    333.27135    333.27135    63628.756    63628.756   -1954.7205   -1954.7205 
Loop time of 21.5192 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.015 ns/day, 5.978 hours/ns, 46.470 timesteps/s
82.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.245     | 21.245     | 21.245     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054071   | 0.054071   | 0.054071   |   0.0 |  0.25
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.19895    | 0.19895    | 0.19895    |   0.0 |  0.92
Other   |            | 0.02095    |            |       |  0.10

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:      695798.0 ave      695798 max      695798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695798
Ave neighs/atom = 173.94950
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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -21674.423   -21674.423   -21846.694   -21846.694    333.27135    333.27135    63628.756    63628.756   -1954.7205   -1954.7205 
    4000    -21668.07    -21668.07   -21844.721   -21844.721     341.7433     341.7433    63547.452    63547.452    1442.9613    1442.9613 
Loop time of 22.2663 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.880 ns/day, 6.185 hours/ns, 44.911 timesteps/s
81.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.981     | 21.981     | 21.981     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054872   | 0.054872   | 0.054872   |   0.0 |  0.25
Output  | 4.44e-05   | 4.44e-05   | 4.44e-05   |   0.0 |  0.00
Modify  | 0.20926    | 0.20926    | 0.20926    |   0.0 |  0.94
Other   |            | 0.02099    |            |       |  0.09

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:      694306.0 ave      694306 max      694306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694306
Ave neighs/atom = 173.57650
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) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -21668.07    -21668.07   -21844.721   -21844.721     341.7433     341.7433    63547.452    63547.452    1442.9613    1442.9613 
    5000   -21679.763   -21679.763   -21848.776   -21848.776    326.96649    326.96649    63528.867    63528.867    1462.6527    1462.6527 
Loop time of 22.814 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.787 ns/day, 6.337 hours/ns, 43.833 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    | 22.483     | 22.483     | 22.483     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059452   | 0.059452   | 0.059452   |   0.0 |  0.26
Output  | 5.85e-05   | 5.85e-05   | 5.85e-05   |   0.0 |  0.00
Modify  | 0.25096    | 0.25096    | 0.25096    |   0.0 |  1.10
Other   |            | 0.02077    |            |       |  0.09

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:      695682.0 ave      695682 max      695682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695682
Ave neighs/atom = 173.92050
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 = 331.460766835485, Press = -145.008495360695
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -21679.763   -21679.763   -21848.776   -21848.776    326.96649    326.96649    63528.867    63528.867    1462.6527    1462.6527 
    6000   -21670.835   -21670.835   -21844.124   -21844.124    335.24055    335.24055    63597.129    63597.129   -285.35551   -285.35551 
Loop time of 22.262 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.881 ns/day, 6.184 hours/ns, 44.920 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    | 21.942     | 21.942     | 21.942     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084651   | 0.084651   | 0.084651   |   0.0 |  0.38
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.21468    | 0.21468    | 0.21468    |   0.0 |  0.96
Other   |            | 0.02096    |            |       |  0.09

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:      695442.0 ave      695442 max      695442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695442
Ave neighs/atom = 173.86050
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 = 331.946768571453, Press = 1.80050441270951
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -21670.835   -21670.835   -21844.124   -21844.124    335.24055    335.24055    63597.129    63597.129   -285.35551   -285.35551 
    7000   -21675.844   -21675.844   -21849.031   -21849.031    335.04266    335.04266     63524.75     63524.75    1719.4698    1719.4698 
Loop time of 20.9439 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.125 ns/day, 5.818 hours/ns, 47.747 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    | 20.649     | 20.649     | 20.649     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055534   | 0.055534   | 0.055534   |   0.0 |  0.27
Output  | 3.42e-05   | 3.42e-05   | 3.42e-05   |   0.0 |  0.00
Modify  | 0.21811    | 0.21811    | 0.21811    |   0.0 |  1.04
Other   |            | 0.02104    |            |       |  0.10

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:      695178.0 ave      695178 max      695178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695178
Ave neighs/atom = 173.79450
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.153068958764, Press = -10.115118812192
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -21675.844   -21675.844   -21849.031   -21849.031    335.04266    335.04266     63524.75     63524.75    1719.4698    1719.4698 
    8000   -21670.925   -21670.925   -21844.168   -21844.168    335.15085    335.15085    63614.759    63614.759   -961.03287   -961.03287 
Loop time of 22.2958 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.875 ns/day, 6.193 hours/ns, 44.851 timesteps/s
84.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.999     | 21.999     | 21.999     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056481   | 0.056481   | 0.056481   |   0.0 |  0.25
Output  | 2.8e-05    | 2.8e-05    | 2.8e-05    |   0.0 |  0.00
Modify  | 0.21833    | 0.21833    | 0.21833    |   0.0 |  0.98
Other   |            | 0.02243    |            |       |  0.10

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:      695964.0 ave      695964 max      695964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695964
Ave neighs/atom = 173.99100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.116100881418, Press = -16.9132349062955
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -21670.925   -21670.925   -21844.168   -21844.168    335.15085    335.15085    63614.759    63614.759   -961.03287   -961.03287 
    9000    -21679.18    -21679.18   -21849.088   -21849.088    328.69996    328.69996    63548.396    63548.396    743.71756    743.71756 
Loop time of 22.9768 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.760 ns/day, 6.382 hours/ns, 43.522 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    | 22.648     | 22.648     | 22.648     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076977   | 0.076977   | 0.076977   |   0.0 |  0.34
Output  | 3.49e-05   | 3.49e-05   | 3.49e-05   |   0.0 |  0.00
Modify  | 0.23054    | 0.23054    | 0.23054    |   0.0 |  1.00
Other   |            | 0.02115    |            |       |  0.09

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:      694834.0 ave      694834 max      694834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694834
Ave neighs/atom = 173.70850
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.324029375478, Press = 7.70718402238629
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -21679.18    -21679.18   -21849.088   -21849.088    328.69996    328.69996    63548.396    63548.396    743.71756    743.71756 
   10000   -21674.221   -21674.221   -21848.602   -21848.602    337.35092    337.35092    63595.905    63595.905   -837.53176   -837.53176 
Loop time of 21.4657 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.025 ns/day, 5.963 hours/ns, 46.586 timesteps/s
84.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.187     | 21.187     | 21.187     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074253   | 0.074253   | 0.074253   |   0.0 |  0.35
Output  | 2.82e-05   | 2.82e-05   | 2.82e-05   |   0.0 |  0.00
Modify  | 0.17202    | 0.17202    | 0.17202    |   0.0 |  0.80
Other   |            | 0.03273    |            |       |  0.15

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:      695506.0 ave      695506 max      695506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695506
Ave neighs/atom = 173.87650
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.030844755447, Press = -5.21874076253397
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -21674.221   -21674.221   -21848.602   -21848.602    337.35092    337.35092    63595.905    63595.905   -837.53176   -837.53176 
   11000   -21671.778   -21671.778   -21848.436   -21848.436    341.75745    341.75745    63534.919    63534.919    1423.6171    1423.6171 
Loop time of 20.3139 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.253 ns/day, 5.643 hours/ns, 49.227 timesteps/s
87.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.048     | 20.048     | 20.048     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073398   | 0.073398   | 0.073398   |   0.0 |  0.36
Output  | 3.53e-05   | 3.53e-05   | 3.53e-05   |   0.0 |  0.00
Modify  | 0.17196    | 0.17196    | 0.17196    |   0.0 |  0.85
Other   |            | 0.02052    |            |       |  0.10

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:      695406.0 ave      695406 max      695406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695406
Ave neighs/atom = 173.85150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.260806952527, Press = -5.31327797035395
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -21671.778   -21671.778   -21848.436   -21848.436    341.75745    341.75745    63534.919    63534.919    1423.6171    1423.6171 
   12000    -21675.04    -21675.04   -21846.002   -21846.002    330.73892    330.73892    63581.938    63581.938     11.15615     11.15615 
Loop time of 21.5328 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.012 ns/day, 5.981 hours/ns, 46.441 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    | 21.187     | 21.187     | 21.187     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093455   | 0.093455   | 0.093455   |   0.0 |  0.43
Output  | 3.54e-05   | 3.54e-05   | 3.54e-05   |   0.0 |  0.00
Modify  | 0.23175    | 0.23175    | 0.23175    |   0.0 |  1.08
Other   |            | 0.02048    |            |       |  0.10

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:      695894.0 ave      695894 max      695894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695894
Ave neighs/atom = 173.97350
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.407909024154, Press = -3.77904427958635
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -21675.04    -21675.04   -21846.002   -21846.002    330.73892    330.73892    63581.938    63581.938     11.15615     11.15615 
   13000   -21673.952   -21673.952   -21847.757   -21847.757    336.23754    336.23754    63600.591    63600.591    -933.4363    -933.4363 
Loop time of 20.7311 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.168 ns/day, 5.759 hours/ns, 48.237 timesteps/s
85.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.465     | 20.465     | 20.465     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053471   | 0.053471   | 0.053471   |   0.0 |  0.26
Output  | 2.75e-05   | 2.75e-05   | 2.75e-05   |   0.0 |  0.00
Modify  | 0.19239    | 0.19239    | 0.19239    |   0.0 |  0.93
Other   |            | 0.02068    |            |       |  0.10

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:      695912.0 ave      695912 max      695912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695912
Ave neighs/atom = 173.97800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.377217988045, Press = -3.97383329354317
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -21673.952   -21673.952   -21847.757   -21847.757    336.23754    336.23754    63600.591    63600.591    -933.4363    -933.4363 
   14000   -21677.776   -21677.776   -21850.736   -21850.736    334.60236    334.60236    63549.213    63549.213    606.93034    606.93034 
Loop time of 20.9079 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.132 ns/day, 5.808 hours/ns, 47.829 timesteps/s
84.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.641     | 20.641     | 20.641     |   0.0 | 98.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076115   | 0.076115   | 0.076115   |   0.0 |  0.36
Output  | 5.19e-05   | 5.19e-05   | 5.19e-05   |   0.0 |  0.00
Modify  | 0.17078    | 0.17078    | 0.17078    |   0.0 |  0.82
Other   |            | 0.02026    |            |       |  0.10

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:      695276.0 ave      695276 max      695276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695276
Ave neighs/atom = 173.81900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.094768422579, Press = -5.6623769967927
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -21677.776   -21677.776   -21850.736   -21850.736    334.60236    334.60236    63549.213    63549.213    606.93034    606.93034 
   15000   -21672.736   -21672.736   -21843.066   -21843.066    329.51463    329.51463    63686.795    63686.795   -3483.5502   -3483.5502 
Loop time of 20.5043 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.214 ns/day, 5.696 hours/ns, 48.770 timesteps/s
94.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.174     | 20.174     | 20.174     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079965   | 0.079965   | 0.079965   |   0.0 |  0.39
Output  | 2.76e-05   | 2.76e-05   | 2.76e-05   |   0.0 |  0.00
Modify  | 0.22857    | 0.22857    | 0.22857    |   0.0 |  1.11
Other   |            | 0.02173    |            |       |  0.11

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:      695922.0 ave      695922 max      695922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695922
Ave neighs/atom = 173.98050
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.193206373376, Press = -3.70970332372367
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -21672.736   -21672.736   -21843.066   -21843.066    329.51463    329.51463    63686.795    63686.795   -3483.5502   -3483.5502 
   16000   -21676.119   -21676.119   -21846.905   -21846.905     330.3955     330.3955    63573.881    63573.881    103.70908    103.70908 
Loop time of 17.5481 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.924 ns/day, 4.874 hours/ns, 56.986 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    | 17.304     | 17.304     | 17.304     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053658   | 0.053658   | 0.053658   |   0.0 |  0.31
Output  | 2.72e-05   | 2.72e-05   | 2.72e-05   |   0.0 |  0.00
Modify  | 0.17043    | 0.17043    | 0.17043    |   0.0 |  0.97
Other   |            | 0.02029    |            |       |  0.12

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:      694446.0 ave      694446 max      694446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 694446
Ave neighs/atom = 173.61150
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
63578.6508169862

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0