# 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 6.4891187623143205*${_u_distance}
variable latticeconst_converted equal 6.4891187623143205*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  6.48911876231432
Lattice spacing in x,y,z = 6.4891188 6.4891188 6.4891188
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 (64.891188 64.891188 64.891188)
  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_KimJeonLee_2015_MgSn__MO_935641703527_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 273248.110660992    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 273248.110660992/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 273248.110660992/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 273248.110660992/(1*1*${_u_distance})
variable      V0_metal equal 273248.110660992/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 273248.110660992*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 273248.110660992 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
  ghost atom cutoff = 8
  binsize = 4, bins = 17 17 17
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.440 | 5.440 | 5.440 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -24795.446   -24795.446   -25119.228   -25119.228       313.15       313.15    273248.11    273248.11    1265.6632    1265.6632 
    1000   -24434.472   -24434.472   -24779.354   -24779.354    333.55767    333.55767    277227.87    277227.87    228.64888    228.64888 
Loop time of 264.338 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.327 ns/day, 73.427 hours/ns, 3.783 timesteps/s
63.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 263.7      | 263.7      | 263.7      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089484   | 0.089484   | 0.089484   |   0.0 |  0.03
Output  | 5.04e-05   | 5.04e-05   | 5.04e-05   |   0.0 |  0.00
Modify  | 0.47344    | 0.47344    | 0.47344    |   0.0 |  0.18
Other   |            | 0.07367    |            |       |  0.03

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:      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 = 70.000000
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) = 5.442 | 5.442 | 5.442 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -24434.472   -24434.472   -24779.354   -24779.354    333.55767    333.55767    277227.87    277227.87    228.64888    228.64888 
    2000   -24471.026   -24471.026   -24798.573   -24798.573    316.79086    316.79086    277068.52    277068.52    130.44688    130.44688 
Loop time of 236.521 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.365 ns/day, 65.700 hours/ns, 4.228 timesteps/s
65.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 235.94     | 235.94     | 235.94     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069082   | 0.069082   | 0.069082   |   0.0 |  0.03
Output  | 5.09e-05   | 5.09e-05   | 5.09e-05   |   0.0 |  0.00
Modify  | 0.4821     | 0.4821     | 0.4821     |   0.0 |  0.20
Other   |            | 0.03345    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6781.00 ave        6781 max        6781 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:      472814.0 ave      472814 max      472814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472814
Ave neighs/atom = 59.101750
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) = 5.442 | 5.442 | 5.442 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -24471.026   -24471.026   -24798.573   -24798.573    316.79086    316.79086    277068.52    277068.52    130.44688    130.44688 
    3000   -24459.188   -24459.188   -24787.052   -24787.052    317.09756    317.09756    277304.56    277304.56   -93.441586   -93.441586 
Loop time of 232.487 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.372 ns/day, 64.580 hours/ns, 4.301 timesteps/s
67.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 231.9      | 231.9      | 231.9      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060216   | 0.060216   | 0.060216   |   0.0 |  0.03
Output  | 5.81e-05   | 5.81e-05   | 5.81e-05   |   0.0 |  0.00
Modify  | 0.47195    | 0.47195    | 0.47195    |   0.0 |  0.20
Other   |            | 0.05418    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6765.00 ave        6765 max        6765 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:      474728.0 ave      474728 max      474728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474728
Ave neighs/atom = 59.341000
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) = 5.442 | 5.442 | 5.442 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -24459.188   -24459.188   -24787.052   -24787.052    317.09756    317.09756    277304.56    277304.56   -93.441586   -93.441586 
    4000    -24460.85    -24460.85   -24781.222   -24781.222    309.85143    309.85143    277326.55    277326.55   -85.850232   -85.850232 
Loop time of 235.338 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.367 ns/day, 65.372 hours/ns, 4.249 timesteps/s
66.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 234.88     | 234.88     | 234.88     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049963   | 0.049963   | 0.049963   |   0.0 |  0.02
Output  | 4.99e-05   | 4.99e-05   | 4.99e-05   |   0.0 |  0.00
Modify  | 0.3694     | 0.3694     | 0.3694     |   0.0 |  0.16
Other   |            | 0.03411    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6777.00 ave        6777 max        6777 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:      472524.0 ave      472524 max      472524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472524
Ave neighs/atom = 59.065500
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) = 5.442 | 5.442 | 5.442 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -24460.85    -24460.85   -24781.222   -24781.222    309.85143    309.85143    277326.55    277326.55   -85.850232   -85.850232 
    5000   -24465.227   -24465.227   -24785.642   -24785.642     309.8937     309.8937    277571.07    277571.07   -498.60039   -498.60039 
Loop time of 234.364 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.369 ns/day, 65.101 hours/ns, 4.267 timesteps/s
67.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 233.79     | 233.79     | 233.79     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049979   | 0.049979   | 0.049979   |   0.0 |  0.02
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.49353    | 0.49353    | 0.49353    |   0.0 |  0.21
Other   |            | 0.03389    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6771.00 ave        6771 max        6771 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:      472398.0 ave      472398 max      472398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472398
Ave neighs/atom = 59.049750
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 = 314.420033146267, Press = -151.082717455069
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -24465.227   -24465.227   -24785.642   -24785.642     309.8937     309.8937    277571.07    277571.07   -498.60039   -498.60039 
    6000    -24465.76    -24465.76    -24787.61    -24787.61    311.28129    311.28129    277384.83    277384.83   -237.34108   -237.34108 
Loop time of 241.802 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.357 ns/day, 67.167 hours/ns, 4.136 timesteps/s
64.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 241.21     | 241.21     | 241.21     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064337   | 0.064337   | 0.064337   |   0.0 |  0.03
Output  | 3.86e-05   | 3.86e-05   | 3.86e-05   |   0.0 |  0.00
Modify  | 0.49157    | 0.49157    | 0.49157    |   0.0 |  0.20
Other   |            | 0.03361    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6780.00 ave        6780 max        6780 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:      470374.0 ave      470374 max      470374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470374
Ave neighs/atom = 58.796750
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 = 313.338291349762, Press = -12.4854467076171
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -24465.76    -24465.76    -24787.61    -24787.61    311.28129    311.28129    277384.83    277384.83   -237.34108   -237.34108 
    7000   -24453.514   -24453.514   -24776.521   -24776.521    312.40037    312.40037    277501.63    277501.63   -239.13112   -239.13112 
Loop time of 230.639 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.375 ns/day, 64.066 hours/ns, 4.336 timesteps/s
68.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 230.11     | 230.11     | 230.11     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089699   | 0.089699   | 0.089699   |   0.0 |  0.04
Output  | 3.79e-05   | 3.79e-05   | 3.79e-05   |   0.0 |  0.00
Modify  | 0.40106    | 0.40106    | 0.40106    |   0.0 |  0.17
Other   |            | 0.03894    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6786.00 ave        6786 max        6786 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:      472346.0 ave      472346 max      472346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472346
Ave neighs/atom = 59.043250
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 = 313.059043562021, Press = -4.192545567735
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -24453.514   -24453.514   -24776.521   -24776.521    312.40037    312.40037    277501.63    277501.63   -239.13112   -239.13112 
    8000   -24473.393   -24473.393   -24787.415   -24787.415    303.71056    303.71056    277172.48    277172.48    29.048832    29.048832 
Loop time of 225.556 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.383 ns/day, 62.655 hours/ns, 4.433 timesteps/s
69.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 225.06     | 225.06     | 225.06     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049306   | 0.049306   | 0.049306   |   0.0 |  0.02
Output  | 3.92e-05   | 3.92e-05   | 3.92e-05   |   0.0 |  0.00
Modify  | 0.41103    | 0.41103    | 0.41103    |   0.0 |  0.18
Other   |            | 0.03329    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6795.00 ave        6795 max        6795 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:      470878.0 ave      470878 max      470878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470878
Ave neighs/atom = 58.859750
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 = 313.095236592379, Press = -1.16517636545393
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -24473.393   -24473.393   -24787.415   -24787.415    303.71056    303.71056    277172.48    277172.48    29.048832    29.048832 
    9000    -24454.92    -24454.92   -24772.675   -24772.675    307.32057    307.32057    277213.56    277213.56    192.66604    192.66604 
Loop time of 234.063 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.369 ns/day, 65.018 hours/ns, 4.272 timesteps/s
66.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 233.5      | 233.5      | 233.5      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0497     | 0.0497     | 0.0497     |   0.0 |  0.02
Output  | 6.09e-05   | 6.09e-05   | 6.09e-05   |   0.0 |  0.00
Modify  | 0.43514    | 0.43514    | 0.43514    |   0.0 |  0.19
Other   |            | 0.07737    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6780.00 ave        6780 max        6780 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:      472730.0 ave      472730 max      472730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472730
Ave neighs/atom = 59.091250
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 = 313.017677753272, Press = 2.59897262318451
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -24454.92    -24454.92   -24772.675   -24772.675    307.32057    307.32057    277213.56    277213.56    192.66604    192.66604 
   10000   -24463.818   -24463.818    -24784.08    -24784.08     309.7454     309.7454    277173.42    277173.42    89.914235    89.914235 
Loop time of 228.553 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.378 ns/day, 63.487 hours/ns, 4.375 timesteps/s
68.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 227.97     | 227.97     | 227.97     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071498   | 0.071498   | 0.071498   |   0.0 |  0.03
Output  | 4.71e-05   | 4.71e-05   | 4.71e-05   |   0.0 |  0.00
Modify  | 0.45465    | 0.45465    | 0.45465    |   0.0 |  0.20
Other   |            | 0.05818    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6792.00 ave        6792 max        6792 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:      472878.0 ave      472878 max      472878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472878
Ave neighs/atom = 59.109750
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 = 313.177011734691, Press = 1.42624520641171
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -24463.818   -24463.818    -24784.08    -24784.08     309.7454     309.7454    277173.42    277173.42    89.914235    89.914235 
   11000   -24461.647   -24461.647   -24785.092   -24785.092    312.82444    312.82444    277173.38    277173.38    114.77416    114.77416 
Loop time of 224.761 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.384 ns/day, 62.434 hours/ns, 4.449 timesteps/s
69.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 224.2      | 224.2      | 224.2      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050953   | 0.050953   | 0.050953   |   0.0 |  0.02
Output  | 4.69e-05   | 4.69e-05   | 4.69e-05   |   0.0 |  0.00
Modify  | 0.4763     | 0.4763     | 0.4763     |   0.0 |  0.21
Other   |            | 0.03383    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6788.00 ave        6788 max        6788 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:      473202.0 ave      473202 max      473202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473202
Ave neighs/atom = 59.150250
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 = 313.147980251512, Press = -0.296115428209503
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -24461.647   -24461.647   -24785.092   -24785.092    312.82444    312.82444    277173.38    277173.38    114.77416    114.77416 
   12000    -24464.82    -24464.82   -24781.227   -24781.227    306.01695    306.01695    277073.05    277073.05    249.54362    249.54362 
Loop time of 226.301 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.382 ns/day, 62.861 hours/ns, 4.419 timesteps/s
69.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 225.65     | 225.65     | 225.65     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070567   | 0.070567   | 0.070567   |   0.0 |  0.03
Output  | 4.66e-05   | 4.66e-05   | 4.66e-05   |   0.0 |  0.00
Modify  | 0.52204    | 0.52204    | 0.52204    |   0.0 |  0.23
Other   |            | 0.05373    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6803.00 ave        6803 max        6803 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:      473294.0 ave      473294 max      473294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473294
Ave neighs/atom = 59.161750
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 = 313.106604858552, Press = -0.58734231888193
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -24464.82    -24464.82   -24781.227   -24781.227    306.01695    306.01695    277073.05    277073.05    249.54362    249.54362 
   13000   -24464.209   -24464.209   -24786.076   -24786.076    311.29848    311.29848    276968.87    276968.87    386.33039    386.33039 
Loop time of 210.755 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.410 ns/day, 58.543 hours/ns, 4.745 timesteps/s
74.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 210.24     | 210.24     | 210.24     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065821   | 0.065821   | 0.065821   |   0.0 |  0.03
Output  | 4.68e-05   | 4.68e-05   | 4.68e-05   |   0.0 |  0.00
Modify  | 0.39875    | 0.39875    | 0.39875    |   0.0 |  0.19
Other   |            | 0.05393    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6768.00 ave        6768 max        6768 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:      474062.0 ave      474062 max      474062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474062
Ave neighs/atom = 59.257750
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 = 313.189386663603, Press = -0.671032396825424
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -24464.209   -24464.209   -24786.076   -24786.076    311.29848    311.29848    276968.87    276968.87    386.33039    386.33039 
   14000   -24458.192   -24458.192   -24791.792   -24791.792    322.64504    322.64504    277146.06    277146.06    146.34936    146.34936 
Loop time of 225.71 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.383 ns/day, 62.697 hours/ns, 4.430 timesteps/s
69.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 225.21     | 225.21     | 225.21     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099471   | 0.099471   | 0.099471   |   0.0 |  0.04
Output  | 6.57e-05   | 6.57e-05   | 6.57e-05   |   0.0 |  0.00
Modify  | 0.35137    | 0.35137    | 0.35137    |   0.0 |  0.16
Other   |            | 0.05345    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6788.00 ave        6788 max        6788 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:      474832.0 ave      474832 max      474832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 474832
Ave neighs/atom = 59.354000
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 = 313.107136094681, Press = -0.79384629593797
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -24458.192   -24458.192   -24791.792   -24791.792    322.64504    322.64504    277146.06    277146.06    146.34936    146.34936 
   15000   -24459.703   -24459.703   -24784.271   -24784.271    313.91042    313.91042    277144.59    277144.59    189.22838    189.22838 
Loop time of 222.387 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.389 ns/day, 61.774 hours/ns, 4.497 timesteps/s
71.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 221.81     | 221.81     | 221.81     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090343   | 0.090343   | 0.090343   |   0.0 |  0.04
Output  | 4.69e-05   | 4.69e-05   | 4.69e-05   |   0.0 |  0.00
Modify  | 0.42193    | 0.42193    | 0.42193    |   0.0 |  0.19
Other   |            | 0.06215    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6770.00 ave        6770 max        6770 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:      473794.0 ave      473794 max      473794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473794
Ave neighs/atom = 59.224250
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 = 313.091494273113, Press = -0.535946129204479
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -24459.703   -24459.703   -24784.271   -24784.271    313.91042    313.91042    277144.59    277144.59    189.22838    189.22838 
   16000   -24465.001   -24465.001   -24792.051   -24792.051    316.31102    316.31102    277350.72    277350.72   -220.19181   -220.19181 
Loop time of 212.938 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.406 ns/day, 59.149 hours/ns, 4.696 timesteps/s
73.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 212.42     | 212.42     | 212.42     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069039   | 0.069039   | 0.069039   |   0.0 |  0.03
Output  | 4.51e-05   | 4.51e-05   | 4.51e-05   |   0.0 |  0.00
Modify  | 0.41842    | 0.41842    | 0.41842    |   0.0 |  0.20
Other   |            | 0.03366    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6793.00 ave        6793 max        6793 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:      473928.0 ave      473928 max      473928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473928
Ave neighs/atom = 59.241000
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 = 313.093693687491, Press = -0.45484881011898
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.442 | 5.442 | 5.442 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -24465.001   -24465.001   -24792.051   -24792.051    316.31102    316.31102    277350.72    277350.72   -220.19181   -220.19181 
   17000   -24463.124   -24463.124   -24786.619   -24786.619    312.87213    312.87213    277519.02    277519.02   -446.87143   -446.87143 
Loop time of 214.369 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.403 ns/day, 59.547 hours/ns, 4.665 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    | 213.78     | 213.78     | 213.78     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098807   | 0.098807   | 0.098807   |   0.0 |  0.05
Output  | 4.45e-05   | 4.45e-05   | 4.45e-05   |   0.0 |  0.00
Modify  | 0.45368    | 0.45368    | 0.45368    |   0.0 |  0.21
Other   |            | 0.03385    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6758.00 ave        6758 max        6758 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:      471984.0 ave      471984 max      471984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471984
Ave neighs/atom = 58.998000
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
277242.059733137

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0