# 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 6.581419467926026*${_u_distance}
variable latticeconst_converted equal 6.581419467926026*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  6.58141946792603
Lattice spacing in x,y,z = 6.5814195 6.5814195 6.5814195
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 (65.814195 65.814195 65.814195)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 118.71*${_u_mass}
variable mass_converted equal 118.71*1

kim_interactions Sn
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KimKoLee_2020_NaSn__MO_329881861557_000
pair_coeff * * Sn
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 118.71

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 285074.72533011    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 285074.72533011/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 285074.72533011/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 285074.72533011/(1*1*${_u_distance})
variable      V0_metal equal 285074.72533011/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 285074.72533011*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 285074.72533011 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 20 20 20
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.314 | 4.314 | 4.314 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -24795.081   -24795.081   -25077.505   -25077.505       273.15       273.15    285074.73    285074.73    1058.1799    1058.1799 
    1000   -24491.434   -24491.434   -24797.006   -24797.006    295.53842    295.53842    287702.55    287702.55    -786.8027    -786.8027 
Loop time of 36.6733 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.356 ns/day, 10.187 hours/ns, 27.268 timesteps/s
73.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.045     | 36.045     | 36.045     |   0.0 | 98.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092889   | 0.092889   | 0.092889   |   0.0 |  0.25
Output  | 9.7e-05    | 9.7e-05    | 9.7e-05    |   0.0 |  0.00
Modify  | 0.47096    | 0.47096    | 0.47096    |   0.0 |  1.28
Other   |            | 0.06464    |            |       |  0.18

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      272000.0 ave      272000 max      272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34.000000
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) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -24491.434   -24491.434   -24797.006   -24797.006    295.53842    295.53842    287702.55    287702.55    -786.8027    -786.8027 
    2000   -24502.943   -24502.943   -24776.557   -24776.557    264.63001    264.63001    287345.75    287345.75    314.40542    314.40542 
Loop time of 36.0673 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.396 ns/day, 10.019 hours/ns, 27.726 timesteps/s
75.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.433     | 35.433     | 35.433     |   0.0 | 98.24
Neigh   | 0.098059   | 0.098059   | 0.098059   |   0.0 |  0.27
Comm    | 0.093839   | 0.093839   | 0.093839   |   0.0 |  0.26
Output  | 8.06e-05   | 8.06e-05   | 8.06e-05   |   0.0 |  0.00
Modify  | 0.40672    | 0.40672    | 0.40672    |   0.0 |  1.13
Other   |            | 0.03508    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6573.00 ave        6573 max        6573 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:      266490.0 ave      266490 max      266490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266490
Ave neighs/atom = 33.311250
Neighbor list builds = 3
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) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -24502.943   -24502.943   -24776.557   -24776.557    264.63001    264.63001    287345.75    287345.75    314.40542    314.40542 
    3000    -24492.65    -24492.65   -24781.502   -24781.502    279.36705    279.36705    287377.39    287377.39    76.108448    76.108448 
Loop time of 37.6304 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.296 ns/day, 10.453 hours/ns, 26.574 timesteps/s
72.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.96      | 36.96      | 36.96      |   0.0 | 98.22
Neigh   | 0.045229   | 0.045229   | 0.045229   |   0.0 |  0.12
Comm    | 0.11344    | 0.11344    | 0.11344    |   0.0 |  0.30
Output  | 8.49e-05   | 8.49e-05   | 8.49e-05   |   0.0 |  0.00
Modify  | 0.47778    | 0.47778    | 0.47778    |   0.0 |  1.27
Other   |            | 0.034      |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6645.00 ave        6645 max        6645 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:      266356.0 ave      266356 max      266356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266356
Ave neighs/atom = 33.294500
Neighbor list builds = 2
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) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -24492.65    -24492.65   -24781.502   -24781.502    279.36705    279.36705    287377.39    287377.39    76.108448    76.108448 
    4000   -24487.824   -24487.824   -24788.613   -24788.613     290.9113     290.9113    287830.95    287830.95   -93.076634   -93.076634 
Loop time of 36.6134 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.360 ns/day, 10.170 hours/ns, 27.312 timesteps/s
74.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.048     | 36.048     | 36.048     |   0.0 | 98.46
Neigh   | 0.023644   | 0.023644   | 0.023644   |   0.0 |  0.06
Comm    | 0.076163   | 0.076163   | 0.076163   |   0.0 |  0.21
Output  | 5.99e-05   | 5.99e-05   | 5.99e-05   |   0.0 |  0.00
Modify  | 0.42805    | 0.42805    | 0.42805    |   0.0 |  1.17
Other   |            | 0.0373     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6600.00 ave        6600 max        6600 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:      266134.0 ave      266134 max      266134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266134
Ave neighs/atom = 33.266750
Neighbor list builds = 2
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) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -24487.824   -24487.824   -24788.613   -24788.613     290.9113     290.9113    287830.95    287830.95   -93.076634   -93.076634 
    5000   -24511.558   -24511.558   -24791.238   -24791.238    270.49594    270.49594    287525.06    287525.06   -47.920252   -47.920252 
Loop time of 35.7697 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.415 ns/day, 9.936 hours/ns, 27.957 timesteps/s
76.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.206     | 35.206     | 35.206     |   0.0 | 98.42
Neigh   | 0.039999   | 0.039999   | 0.039999   |   0.0 |  0.11
Comm    | 0.053355   | 0.053355   | 0.053355   |   0.0 |  0.15
Output  | 4.72e-05   | 4.72e-05   | 4.72e-05   |   0.0 |  0.00
Modify  | 0.41496    | 0.41496    | 0.41496    |   0.0 |  1.16
Other   |            | 0.0557     |            |       |  0.16

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6634.00 ave        6634 max        6634 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:      266856.0 ave      266856 max      266856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266856
Ave neighs/atom = 33.357000
Neighbor list builds = 3
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 = 267.475302238651, Press = -61.093530616766
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -24511.558   -24511.558   -24791.238   -24791.238    270.49594    270.49594    287525.06    287525.06   -47.920252   -47.920252 
    6000   -24496.972   -24496.972    -24779.52    -24779.52    273.26961    273.26961    287387.39    287387.39     92.87285     92.87285 
Loop time of 36.6717 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.356 ns/day, 10.187 hours/ns, 27.269 timesteps/s
74.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.971     | 35.971     | 35.971     |   0.0 | 98.09
Neigh   | 0.086848   | 0.086848   | 0.086848   |   0.0 |  0.24
Comm    | 0.074619   | 0.074619   | 0.074619   |   0.0 |  0.20
Output  | 4.82e-05   | 4.82e-05   | 4.82e-05   |   0.0 |  0.00
Modify  | 0.46517    | 0.46517    | 0.46517    |   0.0 |  1.27
Other   |            | 0.07392    |            |       |  0.20

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6601.00 ave        6601 max        6601 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:      266094.0 ave      266094 max      266094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266094
Ave neighs/atom = 33.261750
Neighbor list builds = 3
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 = 271.921563225291, Press = -5.94467228282801
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -24496.972   -24496.972    -24779.52    -24779.52    273.26961    273.26961    287387.39    287387.39     92.87285     92.87285 
    7000   -24509.433   -24509.433   -24787.749   -24787.749    269.17766    269.17766    287273.38    287273.38    228.29835    228.29835 
Loop time of 37.68 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.293 ns/day, 10.467 hours/ns, 26.539 timesteps/s
72.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.139     | 37.139     | 37.139     |   0.0 | 98.57
Neigh   | 0.025142   | 0.025142   | 0.025142   |   0.0 |  0.07
Comm    | 0.054718   | 0.054718   | 0.054718   |   0.0 |  0.15
Output  | 4.66e-05   | 4.66e-05   | 4.66e-05   |   0.0 |  0.00
Modify  | 0.40835    | 0.40835    | 0.40835    |   0.0 |  1.08
Other   |            | 0.05228    |            |       |  0.14

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6575.00 ave        6575 max        6575 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:      266298.0 ave      266298 max      266298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266298
Ave neighs/atom = 33.287250
Neighbor list builds = 2
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 = 272.845205210449, Press = 4.62853187658316
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -24509.433   -24509.433   -24787.749   -24787.749    269.17766    269.17766    287273.38    287273.38    228.29835    228.29835 
    8000   -24507.058   -24507.058   -24788.033   -24788.033    271.74891    271.74891     287723.8     287723.8   -259.58873   -259.58873 
Loop time of 37.2666 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.318 ns/day, 10.352 hours/ns, 26.834 timesteps/s
73.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.646     | 36.646     | 36.646     |   0.0 | 98.33
Neigh   | 0.037598   | 0.037598   | 0.037598   |   0.0 |  0.10
Comm    | 0.054579   | 0.054579   | 0.054579   |   0.0 |  0.15
Output  | 3.39e-05   | 3.39e-05   | 3.39e-05   |   0.0 |  0.00
Modify  | 0.45501    | 0.45501    | 0.45501    |   0.0 |  1.22
Other   |            | 0.07368    |            |       |  0.20

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6633.00 ave        6633 max        6633 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:      266912.0 ave      266912 max      266912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266912
Ave neighs/atom = 33.364000
Neighbor list builds = 3
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 = 273.079895034339, Press = -1.78770276775668
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -24507.058   -24507.058   -24788.033   -24788.033    271.74891    271.74891     287723.8     287723.8   -259.58873   -259.58873 
    9000   -24497.328   -24497.328   -24779.643   -24779.643     273.0445     273.0445     287452.8     287452.8    100.38736    100.38736 
Loop time of 35.2763 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.449 ns/day, 9.799 hours/ns, 28.348 timesteps/s
76.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.683     | 34.683     | 34.683     |   0.0 | 98.32
Neigh   | 0.03508    | 0.03508    | 0.03508    |   0.0 |  0.10
Comm    | 0.052716   | 0.052716   | 0.052716   |   0.0 |  0.15
Output  | 4.64e-05   | 4.64e-05   | 4.64e-05   |   0.0 |  0.00
Modify  | 0.47171    | 0.47171    | 0.47171    |   0.0 |  1.34
Other   |            | 0.03355    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6603.00 ave        6603 max        6603 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:      266494.0 ave      266494 max      266494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266494
Ave neighs/atom = 33.311750
Neighbor list builds = 2
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 = 272.907148814905, Press = -1.17293987273239
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -24497.328   -24497.328   -24779.643   -24779.643     273.0445     273.0445     287452.8     287452.8    100.38736    100.38736 
   10000   -24508.176   -24508.176   -24788.224   -24788.224    270.85208    270.85208    287250.63    287250.63    161.12435    161.12435 
Loop time of 33.3726 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.589 ns/day, 9.270 hours/ns, 29.965 timesteps/s
81.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.873     | 32.873     | 32.873     |   0.0 | 98.50
Neigh   | 0.024635   | 0.024635   | 0.024635   |   0.0 |  0.07
Comm    | 0.05329    | 0.05329    | 0.05329    |   0.0 |  0.16
Output  | 4.53e-05   | 4.53e-05   | 4.53e-05   |   0.0 |  0.00
Modify  | 0.36724    | 0.36724    | 0.36724    |   0.0 |  1.10
Other   |            | 0.05416    |            |       |  0.16

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6609.00 ave        6609 max        6609 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:      266296.0 ave      266296 max      266296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266296
Ave neighs/atom = 33.287000
Neighbor list builds = 2
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 = 273.087210755144, Press = -1.78642036943802
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -24508.176   -24508.176   -24788.224   -24788.224    270.85208    270.85208    287250.63    287250.63    161.12435    161.12435 
   11000   -24509.419   -24509.419   -24793.349   -24793.349    274.60617    274.60617    287359.74    287359.74    301.95323    301.95323 
Loop time of 32.6173 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.649 ns/day, 9.060 hours/ns, 30.659 timesteps/s
83.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.042     | 32.042     | 32.042     |   0.0 | 98.24
Neigh   | 0.044836   | 0.044836   | 0.044836   |   0.0 |  0.14
Comm    | 0.054116   | 0.054116   | 0.054116   |   0.0 |  0.17
Output  | 4.25e-05   | 4.25e-05   | 4.25e-05   |   0.0 |  0.00
Modify  | 0.44247    | 0.44247    | 0.44247    |   0.0 |  1.36
Other   |            | 0.03419    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6623.00 ave        6623 max        6623 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:      266916.0 ave      266916 max      266916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266916
Ave neighs/atom = 33.364500
Neighbor list builds = 3
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 = 273.170198738663, Press = 1.1786802737912
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.316 | 4.316 | 4.316 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -24509.419   -24509.419   -24793.349   -24793.349    274.60617    274.60617    287359.74    287359.74    301.95323    301.95323 
   12000   -24507.672   -24507.672   -24785.698   -24785.698    268.89625    268.89625    287790.47    287790.47   -340.18009   -340.18009 
Loop time of 30.5844 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.825 ns/day, 8.496 hours/ns, 32.696 timesteps/s
89.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.132     | 30.132     | 30.132     |   0.0 | 98.52
Neigh   | 0.03743    | 0.03743    | 0.03743    |   0.0 |  0.12
Comm    | 0.053915   | 0.053915   | 0.053915   |   0.0 |  0.18
Output  | 4.73e-05   | 4.73e-05   | 4.73e-05   |   0.0 |  0.00
Modify  | 0.32557    | 0.32557    | 0.32557    |   0.0 |  1.06
Other   |            | 0.03566    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6591.00 ave        6591 max        6591 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:      266520.0 ave      266520 max      266520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 266520
Ave neighs/atom = 33.315000
Neighbor list builds = 3
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
287503.452661967

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0