# 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 5.4223007559776315*${_u_distance}
variable latticeconst_converted equal 5.4223007559776315*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.42230075597763
Lattice spacing in x,y,z = 5.4223008 5.4223008 5.4223008
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 (54.223008 54.223008 54.223008)
  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 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_000
pair_coeff * * Si
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 159422.937867836    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159422.937867836/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159422.937867836/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 159422.937867836/(1*1*${_u_distance})
variable      V0_metal equal 159422.937867836/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 159422.937867836*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 159422.937867836 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 = 16 16 16
  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) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36747.658   -36747.658   -37030.082   -37030.082       273.15       273.15    159422.94    159422.94    1892.2014    1892.2014 
    1000   -36440.081   -36440.081   -36758.261   -36758.261    307.73192    307.73192    160589.28    160589.28   -850.62934   -850.62934 
Loop time of 206.086 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.419 ns/day, 57.246 hours/ns, 4.852 timesteps/s
82.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 205.65     | 205.65     | 205.65     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061166   | 0.061166   | 0.061166   |   0.0 |  0.03
Output  | 6.15e-05   | 6.15e-05   | 6.15e-05   |   0.0 |  0.00
Modify  | 0.34253    | 0.34253    | 0.34253    |   0.0 |  0.17
Other   |            | 0.03388    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36440.081   -36440.081   -36758.261   -36758.261    307.73192    307.73192    160589.28    160589.28   -850.62934   -850.62934 
    2000   -36470.303   -36470.303   -36746.765   -36746.765    267.38332    267.38332    160524.46    160524.46   -163.07662   -163.07662 
Loop time of 202.431 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.427 ns/day, 56.231 hours/ns, 4.940 timesteps/s
85.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 201.97     | 201.97     | 201.97     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060798   | 0.060798   | 0.060798   |   0.0 |  0.03
Output  | 5.8e-05    | 5.8e-05    | 5.8e-05    |   0.0 |  0.00
Modify  | 0.35009    | 0.35009    | 0.35009    |   0.0 |  0.17
Other   |            | 0.05372    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7667.00 ave        7667 max        7667 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:      554310.0 ave      554310 max      554310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554310
Ave neighs/atom = 69.288750
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) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36470.303   -36470.303   -36746.765   -36746.765    267.38332    267.38332    160524.46    160524.46   -163.07662   -163.07662 
    3000   -36455.247   -36455.247   -36740.098   -36740.098     275.4971     275.4971    160507.42    160507.42    131.78425    131.78425 
Loop time of 203.61 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.424 ns/day, 56.558 hours/ns, 4.911 timesteps/s
85.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 203.1      | 203.1      | 203.1      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0557     | 0.0557     | 0.0557     |   0.0 |  0.03
Output  | 5.94e-05   | 5.94e-05   | 5.94e-05   |   0.0 |  0.00
Modify  | 0.39506    | 0.39506    | 0.39506    |   0.0 |  0.19
Other   |            | 0.06372    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7785.00 ave        7785 max        7785 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:      554334.0 ave      554334 max      554334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554334
Ave neighs/atom = 69.291750
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) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36455.247   -36455.247   -36740.098   -36740.098     275.4971     275.4971    160507.42    160507.42    131.78425    131.78425 
    4000   -36463.562   -36463.562   -36741.648   -36741.648    268.95468    268.95468    160532.74    160532.74   -307.89981   -307.89981 
Loop time of 202.936 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.426 ns/day, 56.371 hours/ns, 4.928 timesteps/s
85.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.54     | 202.54     | 202.54     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05506    | 0.05506    | 0.05506    |   0.0 |  0.03
Output  | 5.39e-05   | 5.39e-05   | 5.39e-05   |   0.0 |  0.00
Modify  | 0.30479    | 0.30479    | 0.30479    |   0.0 |  0.15
Other   |            | 0.03333    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7708.00 ave        7708 max        7708 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:      553978.0 ave      553978 max      553978 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553978
Ave neighs/atom = 69.247250
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) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36463.562   -36463.562   -36741.648   -36741.648    268.95468    268.95468    160532.74    160532.74   -307.89981   -307.89981 
    5000   -36461.705   -36461.705   -36747.403   -36747.403    276.31653    276.31653    160464.34    160464.34     162.5697     162.5697 
Loop time of 203.233 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.425 ns/day, 56.454 hours/ns, 4.920 timesteps/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.8      | 202.8      | 202.8      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055949   | 0.055949   | 0.055949   |   0.0 |  0.03
Output  | 4.7e-05    | 4.7e-05    | 4.7e-05    |   0.0 |  0.00
Modify  | 0.34564    | 0.34564    | 0.34564    |   0.0 |  0.17
Other   |            | 0.03364    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7748.00 ave        7748 max        7748 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:      553820.0 ave      553820 max      553820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553820
Ave neighs/atom = 69.227500
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 = 273.515258447017, Press = -250.067441784344
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36461.705   -36461.705   -36747.403   -36747.403    276.31653    276.31653    160464.34    160464.34     162.5697     162.5697 
    6000   -36457.874   -36457.874   -36736.018   -36736.018    269.01043    269.01043    160397.27    160397.27    578.09599    578.09599 
Loop time of 204.103 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.423 ns/day, 56.695 hours/ns, 4.899 timesteps/s
84.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 203.66     | 203.66     | 203.66     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056417   | 0.056417   | 0.056417   |   0.0 |  0.03
Output  | 3.78e-05   | 3.78e-05   | 3.78e-05   |   0.0 |  0.00
Modify  | 0.3563     | 0.3563     | 0.3563     |   0.0 |  0.17
Other   |            | 0.03376    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7771.00 ave        7771 max        7771 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:      554452.0 ave      554452 max      554452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554452
Ave neighs/atom = 69.306500
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 = 272.67719375459, Press = -0.0618120997826075
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36457.874   -36457.874   -36736.018   -36736.018    269.01043    269.01043    160397.27    160397.27    578.09599    578.09599 
    7000   -36463.997   -36463.997   -36751.493   -36751.493    278.05505    278.05505    160596.71    160596.71   -618.77362   -618.77362 
Loop time of 203.624 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.424 ns/day, 56.562 hours/ns, 4.911 timesteps/s
85.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 203.11     | 203.11     | 203.11     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056173   | 0.056173   | 0.056173   |   0.0 |  0.03
Output  | 4.99e-05   | 4.99e-05   | 4.99e-05   |   0.0 |  0.00
Modify  | 0.42514    | 0.42514    | 0.42514    |   0.0 |  0.21
Other   |            | 0.03527    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7822.00 ave        7822 max        7822 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:      554034.0 ave      554034 max      554034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554034
Ave neighs/atom = 69.254250
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 = 273.07111917475, Press = 3.29195072854001
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36463.997   -36463.997   -36751.493   -36751.493    278.05505    278.05505    160596.71    160596.71   -618.77362   -618.77362 
    8000   -36455.681   -36455.681   -36740.553   -36740.553    275.51763    275.51763    160551.02    160551.02   -199.92916   -199.92916 
Loop time of 201.177 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.429 ns/day, 55.883 hours/ns, 4.971 timesteps/s
86.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 200.72     | 200.72     | 200.72     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075162   | 0.075162   | 0.075162   |   0.0 |  0.04
Output  | 4.6e-05    | 4.6e-05    | 4.6e-05    |   0.0 |  0.00
Modify  | 0.3514     | 0.3514     | 0.3514     |   0.0 |  0.17
Other   |            | 0.03329    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7742.00 ave        7742 max        7742 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:      554852.0 ave      554852 max      554852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554852
Ave neighs/atom = 69.356500
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 = 273.039825380924, Press = -7.94096316852592
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36455.681   -36455.681   -36740.553   -36740.553    275.51763    275.51763    160551.02    160551.02   -199.92916   -199.92916 
    9000   -36463.995   -36463.995       -36745       -36745    271.77736    271.77736    160465.91    160465.91    216.57139    216.57139 
Loop time of 203.629 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.424 ns/day, 56.564 hours/ns, 4.911 timesteps/s
85.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 203.19     | 203.19     | 203.19     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055432   | 0.055432   | 0.055432   |   0.0 |  0.03
Output  | 4.69e-05   | 4.69e-05   | 4.69e-05   |   0.0 |  0.00
Modify  | 0.35117    | 0.35117    | 0.35117    |   0.0 |  0.17
Other   |            | 0.03337    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7751.00 ave        7751 max        7751 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:      554100.0 ave      554100 max      554100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554100
Ave neighs/atom = 69.262500
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 = 273.081302533581, Press = -2.3256292059166
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36463.995   -36463.995       -36745       -36745    271.77736    271.77736    160465.91    160465.91    216.57139    216.57139 
   10000   -36457.702   -36457.702   -36741.904   -36741.904    274.86994    274.86994    160495.47    160495.47    10.365454    10.365454 
Loop time of 204.835 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.422 ns/day, 56.899 hours/ns, 4.882 timesteps/s
84.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 204.31     | 204.31     | 204.31     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095012   | 0.095012   | 0.095012   |   0.0 |  0.05
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.37132    | 0.37132    | 0.37132    |   0.0 |  0.18
Other   |            | 0.05353    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7762.00 ave        7762 max        7762 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:      554304.0 ave      554304 max      554304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554304
Ave neighs/atom = 69.288000
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 = 273.15097003568, Press = -1.58552262168012
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36457.702   -36457.702   -36741.904   -36741.904    274.86994    274.86994    160495.47    160495.47    10.365454    10.365454 
   11000   -36458.868   -36458.868   -36744.362   -36744.362    276.11986    276.11986    160515.67    160515.67     -77.4097     -77.4097 
Loop time of 202.313 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.427 ns/day, 56.198 hours/ns, 4.943 timesteps/s
85.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 201.85     | 201.85     | 201.85     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061698   | 0.061698   | 0.061698   |   0.0 |  0.03
Output  | 4.63e-05   | 4.63e-05   | 4.63e-05   |   0.0 |  0.00
Modify  | 0.37216    | 0.37216    | 0.37216    |   0.0 |  0.18
Other   |            | 0.0333     |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7716.00 ave        7716 max        7716 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:      554194.0 ave      554194 max      554194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554194
Ave neighs/atom = 69.274250
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 = 273.194505014881, Press = -1.50323134561431
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36458.868   -36458.868   -36744.362   -36744.362    276.11986    276.11986    160515.67    160515.67     -77.4097     -77.4097 
   12000   -36464.124   -36464.124   -36739.934   -36739.934     266.7533     266.7533    160592.17    160592.17   -666.83297   -666.83297 
Loop time of 203.178 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.425 ns/day, 56.438 hours/ns, 4.922 timesteps/s
85.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 202.75     | 202.75     | 202.75     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055927   | 0.055927   | 0.055927   |   0.0 |  0.03
Output  | 3.5e-05    | 3.5e-05    | 3.5e-05    |   0.0 |  0.00
Modify  | 0.33827    | 0.33827    | 0.33827    |   0.0 |  0.17
Other   |            | 0.03356    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7772.00 ave        7772 max        7772 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:      554188.0 ave      554188 max      554188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554188
Ave neighs/atom = 69.273500
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 = 273.339858498318, Press = -1.89448336800781
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36464.124   -36464.124   -36739.934   -36739.934     266.7533     266.7533    160592.17    160592.17   -666.83297   -666.83297 
   13000    -36461.04    -36461.04   -36745.379   -36745.379    275.00253    275.00253    160483.12    160483.12    154.69339    154.69339 
Loop time of 205.531 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.420 ns/day, 57.092 hours/ns, 4.865 timesteps/s
84.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 204.99     | 204.99     | 204.99     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094888   | 0.094888   | 0.094888   |   0.0 |  0.05
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.39339    | 0.39339    | 0.39339    |   0.0 |  0.19
Other   |            | 0.05567    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7680.00 ave        7680 max        7680 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:      553534.0 ave      553534 max      553534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553534
Ave neighs/atom = 69.191750
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 = 273.280811401919, Press = -4.32932983819732
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -36461.04    -36461.04   -36745.379   -36745.379    275.00253    275.00253    160483.12    160483.12    154.69339    154.69339 
   14000   -36456.238   -36456.238   -36742.361   -36742.361    276.72759    276.72759     160372.1     160372.1    788.57663    788.57663 
Loop time of 204.919 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.422 ns/day, 56.922 hours/ns, 4.880 timesteps/s
84.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 204.42     | 204.42     | 204.42     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076729   | 0.076729   | 0.076729   |   0.0 |  0.04
Output  | 4.62e-05   | 4.62e-05   | 4.62e-05   |   0.0 |  0.00
Modify  | 0.38515    | 0.38515    | 0.38515    |   0.0 |  0.19
Other   |            | 0.03326    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7719.00 ave        7719 max        7719 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:      554338.0 ave      554338 max      554338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554338
Ave neighs/atom = 69.292250
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 = 273.193116439981, Press = 0.595493752785879
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36456.238   -36456.238   -36742.361   -36742.361    276.72759    276.72759     160372.1     160372.1    788.57663    788.57663 
   15000    -36465.02    -36465.02   -36746.697   -36746.697    272.42808    272.42808    160538.95    160538.95   -204.12151   -204.12151 
Loop time of 204.981 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.422 ns/day, 56.939 hours/ns, 4.879 timesteps/s
84.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 204.5      | 204.5      | 204.5      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085427   | 0.085427   | 0.085427   |   0.0 |  0.04
Output  | 3.81e-05   | 3.81e-05   | 3.81e-05   |   0.0 |  0.00
Modify  | 0.3389     | 0.3389     | 0.3389     |   0.0 |  0.17
Other   |            | 0.0536     |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7715.00 ave        7715 max        7715 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:      554072.0 ave      554072 max      554072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554072
Ave neighs/atom = 69.259000
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 = 273.145729492196, Press = -0.364160598898925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -36465.02    -36465.02   -36746.697   -36746.697    272.42808    272.42808    160538.95    160538.95   -204.12151   -204.12151 
   16000     -36458.9     -36458.9   -36742.855   -36742.855    274.63106    274.63106    160544.56    160544.56   -241.37152   -241.37152 
Loop time of 204.739 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.422 ns/day, 56.872 hours/ns, 4.884 timesteps/s
84.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 204.31     | 204.31     | 204.31     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054567   | 0.054567   | 0.054567   |   0.0 |  0.03
Output  | 4.71e-05   | 4.71e-05   | 4.71e-05   |   0.0 |  0.00
Modify  | 0.33508    | 0.33508    | 0.33508    |   0.0 |  0.16
Other   |            | 0.03428    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7702.00 ave        7702 max        7702 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:      554524.0 ave      554524 max      554524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554524
Ave neighs/atom = 69.315500
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 = 273.123698649173, Press = -1.71623496548541
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000     -36458.9     -36458.9   -36742.855   -36742.855    274.63106    274.63106    160544.56    160544.56   -241.37152   -241.37152 
   17000   -36462.326   -36462.326   -36746.087   -36746.087     274.4437     274.4437    160426.71    160426.71    327.17288    327.17288 
Loop time of 193.171 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.447 ns/day, 53.659 hours/ns, 5.177 timesteps/s
89.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 192.72     | 192.72     | 192.72     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05493    | 0.05493    | 0.05493    |   0.0 |  0.03
Output  | 3.75e-05   | 3.75e-05   | 3.75e-05   |   0.0 |  0.00
Modify  | 0.36132    | 0.36132    | 0.36132    |   0.0 |  0.19
Other   |            | 0.03478    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7630.00 ave        7630 max        7630 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:      553880.0 ave      553880 max      553880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 553880
Ave neighs/atom = 69.235000
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 = 273.001169497523, Press = -1.14742120367085
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36462.326   -36462.326   -36746.087   -36746.087     274.4437     274.4437    160426.71    160426.71    327.17288    327.17288 
   18000   -36459.195   -36459.195   -36747.857   -36747.857     279.1829     279.1829    160534.82    160534.82   -47.221884   -47.221884 
Loop time of 201.534 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.429 ns/day, 55.982 hours/ns, 4.962 timesteps/s
86.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 201.13     | 201.13     | 201.13     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054589   | 0.054589   | 0.054589   |   0.0 |  0.03
Output  | 4.66e-05   | 4.66e-05   | 4.66e-05   |   0.0 |  0.00
Modify  | 0.31377    | 0.31377    | 0.31377    |   0.0 |  0.16
Other   |            | 0.03326    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        7660.00 ave        7660 max        7660 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:      554480.0 ave      554480 max      554480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 554480
Ave neighs/atom = 69.310000
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
160501.237778244

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0