# 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 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
  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   -24774.767   -24774.767   -25119.228   -25119.228       333.15       333.15    273248.11    273248.11    1346.4968    1346.4968 
    1000   -24390.137   -24390.137   -24761.646   -24761.646    359.30971    359.30971    277721.26    277721.26   -162.50908   -162.50908 
Loop time of 268.874 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.321 ns/day, 74.687 hours/ns, 3.719 timesteps/s
62.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 268.32     | 268.32     | 268.32     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048797   | 0.048797   | 0.048797   |   0.0 |  0.02
Output  | 6.02e-05   | 6.02e-05   | 6.02e-05   |   0.0 |  0.00
Modify  | 0.47087    | 0.47087    | 0.47087    |   0.0 |  0.18
Other   |            | 0.03205    |            |       |  0.01

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   -24390.137   -24390.137   -24761.646   -24761.646    359.30971    359.30971    277721.26    277721.26   -162.50908   -162.50908 
    2000    -24428.98    -24428.98   -24778.566   -24778.566    338.10646    338.10646    277539.88    277539.88   -201.74934   -201.74934 
Loop time of 246.78 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.350 ns/day, 68.550 hours/ns, 4.052 timesteps/s
63.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 246.14     | 246.14     | 246.14     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049393   | 0.049393   | 0.049393   |   0.0 |  0.02
Output  | 6.06e-05   | 6.06e-05   | 6.06e-05   |   0.0 |  0.00
Modify  | 0.51979    | 0.51979    | 0.51979    |   0.0 |  0.21
Other   |            | 0.07232    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6782.00 ave        6782 max        6782 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:      469184.0 ave      469184 max      469184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469184
Ave neighs/atom = 58.648000
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    -24428.98    -24428.98   -24778.566   -24778.566    338.10646    338.10646    277539.88    277539.88   -201.74934   -201.74934 
    3000   -24416.382   -24416.382   -24766.783   -24766.783    338.89432    338.89432    277654.75    277654.75   -239.64052   -239.64052 
Loop time of 243.896 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.354 ns/day, 67.749 hours/ns, 4.100 timesteps/s
64.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 243.29     | 243.29     | 243.29     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050557   | 0.050557   | 0.050557   |   0.0 |  0.02
Output  | 5.81e-05   | 5.81e-05   | 5.81e-05   |   0.0 |  0.00
Modify  | 0.50382    | 0.50382    | 0.50382    |   0.0 |  0.21
Other   |            | 0.05217    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6772.00 ave        6772 max        6772 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:      471014.0 ave      471014 max      471014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471014
Ave neighs/atom = 58.876750
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   -24416.382   -24416.382   -24766.783   -24766.783    338.89432    338.89432    277654.75    277654.75   -239.64052   -239.64052 
    4000   -24418.752   -24418.752   -24758.002   -24758.002    328.11028    328.11028    277539.07    277539.07   -4.5182793   -4.5182793 
Loop time of 237.303 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.364 ns/day, 65.918 hours/ns, 4.214 timesteps/s
65.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 236.77     | 236.77     | 236.77     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060784   | 0.060784   | 0.060784   |   0.0 |  0.03
Output  | 5.8e-05    | 5.8e-05    | 5.8e-05    |   0.0 |  0.00
Modify  | 0.44429    | 0.44429    | 0.44429    |   0.0 |  0.19
Other   |            | 0.03243    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6778.00 ave        6778 max        6778 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:      469606.0 ave      469606 max      469606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469606
Ave neighs/atom = 58.700750
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   -24418.752   -24418.752   -24758.002   -24758.002    328.11028    328.11028    277539.07    277539.07   -4.5182793   -4.5182793 
    5000    -24422.28    -24422.28   -24764.061   -24764.061    330.55872    330.55872    277654.46    277654.46   -223.54799   -223.54799 
Loop time of 239.444 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.361 ns/day, 66.512 hours/ns, 4.176 timesteps/s
65.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 238.96     | 238.96     | 238.96     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049829   | 0.049829   | 0.049829   |   0.0 |  0.02
Output  | 4.51e-05   | 4.51e-05   | 4.51e-05   |   0.0 |  0.00
Modify  | 0.40281    | 0.40281    | 0.40281    |   0.0 |  0.17
Other   |            | 0.03309    |            |       |  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:      470506.0 ave      470506 max      470506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470506
Ave neighs/atom = 58.813250
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 = 335.50720931209, Press = 144.105193769782
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    -24422.28    -24422.28   -24764.061   -24764.061    330.55872    330.55872    277654.46    277654.46   -223.54799   -223.54799 
    6000   -24422.879   -24422.879   -24769.664   -24769.664    335.39806    335.39806    277335.13    277335.13    174.14663    174.14663 
Loop time of 239.585 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.361 ns/day, 66.551 hours/ns, 4.174 timesteps/s
65.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 238.98     | 238.98     | 238.98     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089762   | 0.089762   | 0.089762   |   0.0 |  0.04
Output  | 4.77e-05   | 4.77e-05   | 4.77e-05   |   0.0 |  0.00
Modify  | 0.46653    | 0.46653    | 0.46653    |   0.0 |  0.19
Other   |            | 0.05272    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6783.00 ave        6783 max        6783 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:      469584.0 ave      469584 max      469584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469584
Ave neighs/atom = 58.698000
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 = 333.426419437784, Press = 10.724186044957
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   -24422.879   -24422.879   -24769.664   -24769.664    335.39806    335.39806    277335.13    277335.13    174.14663    174.14663 
    7000   -24410.596   -24410.596   -24758.697   -24758.697    336.67102    336.67102    277389.36    277389.36    253.58205    253.58205 
Loop time of 226.147 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.382 ns/day, 62.819 hours/ns, 4.422 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    | 225.57     | 225.57     | 225.57     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06932    | 0.06932    | 0.06932    |   0.0 |  0.03
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.47247    | 0.47247    | 0.47247    |   0.0 |  0.21
Other   |            | 0.03227    |            |       |  0.01

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:      472130.0 ave      472130 max      472130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 472130
Ave neighs/atom = 59.016250
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 = 333.065788247384, Press = 1.95357192194462
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   -24410.596   -24410.596   -24758.697   -24758.697    336.67102    336.67102    277389.36    277389.36    253.58205    253.58205 
    8000   -24432.116   -24432.116   -24763.834   -24763.834    320.82579    320.82579    277299.37    277299.37    244.90089    244.90089 
Loop time of 228.314 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.378 ns/day, 63.421 hours/ns, 4.380 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 227.69     | 227.69     | 227.69     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11006    | 0.11006    | 0.11006    |   0.0 |  0.05
Output  | 6.47e-05   | 6.47e-05   | 6.47e-05   |   0.0 |  0.00
Modify  | 0.46182    | 0.46182    | 0.46182    |   0.0 |  0.20
Other   |            | 0.05216    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6817.00 ave        6817 max        6817 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:      471450.0 ave      471450 max      471450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471450
Ave neighs/atom = 58.931250
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 = 333.153339151381, Press = -2.94709054703278
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   -24432.116   -24432.116   -24763.834   -24763.834    320.82579    320.82579    277299.37    277299.37    244.90089    244.90089 
    9000   -24413.377   -24413.377    -24751.12    -24751.12    326.65182    326.65182    277585.88    277585.88   -2.1024278   -2.1024278 
Loop time of 227.359 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.380 ns/day, 63.155 hours/ns, 4.398 timesteps/s
68.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 226.79     | 226.79     | 226.79     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049601   | 0.049601   | 0.049601   |   0.0 |  0.02
Output  | 4.58e-05   | 4.58e-05   | 4.58e-05   |   0.0 |  0.00
Modify  | 0.45089    | 0.45089    | 0.45089    |   0.0 |  0.20
Other   |            | 0.0722     |            |       |  0.03

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:      471482.0 ave      471482 max      471482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471482
Ave neighs/atom = 58.935250
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 = 333.04376987544, Press = 0.597243775937488
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   -24413.377   -24413.377    -24751.12    -24751.12    326.65182    326.65182    277585.88    277585.88   -2.1024278   -2.1024278 
   10000    -24420.82    -24420.82   -24758.479   -24758.479    326.57071    326.57071    277539.76    277539.76   -22.257843   -22.257843 
Loop time of 222.559 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.388 ns/day, 61.822 hours/ns, 4.493 timesteps/s
70.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 221.91     | 221.91     | 221.91     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089788   | 0.089788   | 0.089788   |   0.0 |  0.04
Output  | 3.61e-05   | 3.61e-05   | 3.61e-05   |   0.0 |  0.00
Modify  | 0.50794    | 0.50794    | 0.50794    |   0.0 |  0.23
Other   |            | 0.05248    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6808.00 ave        6808 max        6808 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:      469962.0 ave      469962 max      469962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 469962
Ave neighs/atom = 58.745250
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 = 333.205142702998, Press = 1.94994200407334
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    -24420.82    -24420.82   -24758.479   -24758.479    326.57071    326.57071    277539.76    277539.76   -22.257843   -22.257843 
   11000     -24418.2     -24418.2   -24768.257   -24768.257    338.56148    338.56148    277379.43    277379.43    159.38232    159.38232 
Loop time of 223.105 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.387 ns/day, 61.974 hours/ns, 4.482 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    | 222.59     | 222.59     | 222.59     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049383   | 0.049383   | 0.049383   |   0.0 |  0.02
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.39464    | 0.39464    | 0.39464    |   0.0 |  0.18
Other   |            | 0.07277    |            |       |  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:      470382.0 ave      470382 max      470382 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 470382
Ave neighs/atom = 58.797750
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 = 333.143119712534, Press = 2.11986151935315
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     -24418.2     -24418.2   -24768.257   -24768.257    338.56148    338.56148    277379.43    277379.43    159.38232    159.38232 
   12000   -24419.458   -24419.458   -24766.011   -24766.011    335.17343    335.17343    277125.43    277125.43    514.25355    514.25355 
Loop time of 227.246 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.380 ns/day, 63.124 hours/ns, 4.401 timesteps/s
68.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 226.68     | 226.68     | 226.68     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069158   | 0.069158   | 0.069158   |   0.0 |  0.03
Output  | 4.68e-05   | 4.68e-05   | 4.68e-05   |   0.0 |  0.00
Modify  | 0.46001    | 0.46001    | 0.46001    |   0.0 |  0.20
Other   |            | 0.03219    |            |       |  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:      471570.0 ave      471570 max      471570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471570
Ave neighs/atom = 58.946250
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 = 333.181748318488, Press = -0.511411207244874
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   -24419.458   -24419.458   -24766.011   -24766.011    335.17343    335.17343    277125.43    277125.43    514.25355    514.25355 
   13000   -24418.496   -24418.496   -24767.153   -24767.153    337.20775    337.20775    277513.29    277513.29   -6.1117201   -6.1117201 
Loop time of 198.505 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.435 ns/day, 55.140 hours/ns, 5.038 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 198.08     | 198.08     | 198.08     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049331   | 0.049331   | 0.049331   |   0.0 |  0.02
Output  | 4.62e-05   | 4.62e-05   | 4.62e-05   |   0.0 |  0.00
Modify  | 0.34157    | 0.34157    | 0.34157    |   0.0 |  0.17
Other   |            | 0.03751    |            |       |  0.02

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:      473266.0 ave      473266 max      473266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 473266
Ave neighs/atom = 59.158250
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 = 333.230249743673, Press = -1.15686211418991
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   -24418.496   -24418.496   -24767.153   -24767.153    337.20775    337.20775    277513.29    277513.29   -6.1117201   -6.1117201 
   14000   -24418.842   -24418.842   -24763.627   -24763.627     333.4635     333.4635    277671.84    277671.84    -228.1293    -228.1293 
Loop time of 233.808 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.370 ns/day, 64.947 hours/ns, 4.277 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    | 233.2      | 233.2      | 233.2      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089254   | 0.089254   | 0.089254   |   0.0 |  0.04
Output  | 4.71e-05   | 4.71e-05   | 4.71e-05   |   0.0 |  0.00
Modify  | 0.48809    | 0.48809    | 0.48809    |   0.0 |  0.21
Other   |            | 0.0324     |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6785.00 ave        6785 max        6785 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:      471088.0 ave      471088 max      471088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 471088
Ave neighs/atom = 58.886000
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
277510.104084848

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0