# 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 5.431000001728535*${_u_distance}
variable latticeconst_converted equal 5.431000001728535*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43100000172853
Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000
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 (54.310000 54.310000 54.310000)
  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_Wagner_2007_SiC__MO_430846853065_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 160191.478143953    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.478143953/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.478143953/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.478143953/(1*1*${_u_distance})
variable      V0_metal equal 160191.478143953/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160191.478143953*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160191.478143953 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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.689 | 4.689 | 4.689 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36695.539   -36695.539       -37040       -37040       333.15       333.15    160191.48    160191.48     2296.781     2296.781 
    1000   -36319.167   -36319.167   -36665.711   -36665.711    335.16453    335.16453    162163.66    162163.66   -481.59561   -481.59561 
Loop time of 30.6776 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.816 ns/day, 8.522 hours/ns, 32.597 timesteps/s
91.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.203     | 30.203     | 30.203     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06354    | 0.06354    | 0.06354    |   0.0 |  0.21
Output  | 6.42e-05   | 6.42e-05   | 6.42e-05   |   0.0 |  0.00
Modify  | 0.37746    | 0.37746    | 0.37746    |   0.0 |  1.23
Other   |            | 0.03374    |            |       |  0.11

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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36319.167   -36319.167   -36665.711   -36665.711    335.16453    335.16453    162163.66    162163.66   -481.59561   -481.59561 
    2000   -36354.754   -36354.754   -36708.995   -36708.995    342.60883    342.60883    161954.37    161954.37   -184.55938   -184.55938 
Loop time of 29.4059 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.938 ns/day, 8.168 hours/ns, 34.007 timesteps/s
98.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.012     | 29.012     | 29.012     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051648   | 0.051648   | 0.051648   |   0.0 |  0.18
Output  | 5.26e-05   | 5.26e-05   | 5.26e-05   |   0.0 |  0.00
Modify  | 0.30838    | 0.30838    | 0.30838    |   0.0 |  1.05
Other   |            | 0.03406    |            |       |  0.12

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:      345570.0 ave      345570 max      345570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 345570
Ave neighs/atom = 43.196250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36354.754   -36354.754   -36708.995   -36708.995    342.60883    342.60883    161954.37    161954.37   -184.55938   -184.55938 
    3000   -36336.496   -36336.496   -36691.355   -36691.355    343.20685    343.20685    161967.86    161967.86    40.586481    40.586481 
Loop time of 28.6651 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.014 ns/day, 7.963 hours/ns, 34.886 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.274     | 28.274     | 28.274     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051044   | 0.051044   | 0.051044   |   0.0 |  0.18
Output  | 6.22e-05   | 6.22e-05   | 6.22e-05   |   0.0 |  0.00
Modify  | 0.30641    | 0.30641    | 0.30641    |   0.0 |  1.07
Other   |            | 0.03343    |            |       |  0.12

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:      348094.0 ave      348094 max      348094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 348094
Ave neighs/atom = 43.511750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36336.496   -36336.496   -36691.355   -36691.355    343.20685    343.20685    161967.86    161967.86    40.586481    40.586481 
    4000    -36346.08    -36346.08   -36683.398   -36683.398    326.24166    326.24166     162004.3     162004.3   -164.09317   -164.09317 
Loop time of 29.0246 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.977 ns/day, 8.062 hours/ns, 34.454 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.629     | 28.629     | 28.629     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051375   | 0.051375   | 0.051375   |   0.0 |  0.18
Output  | 5.98e-05   | 5.98e-05   | 5.98e-05   |   0.0 |  0.00
Modify  | 0.30981    | 0.30981    | 0.30981    |   0.0 |  1.07
Other   |            | 0.03415    |            |       |  0.12

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:      346992.0 ave      346992 max      346992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 346992
Ave neighs/atom = 43.374000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -36346.08    -36346.08   -36683.398   -36683.398    326.24166    326.24166     162004.3     162004.3   -164.09317   -164.09317 
    5000   -36345.309   -36345.309   -36691.791   -36691.791    335.10469    335.10469    161951.43    161951.43    21.095529    21.095529 
Loop time of 29.2292 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.956 ns/day, 8.119 hours/ns, 34.212 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.833     | 28.833     | 28.833     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051867   | 0.051867   | 0.051867   |   0.0 |  0.18
Output  | 4.33e-05   | 4.33e-05   | 4.33e-05   |   0.0 |  0.00
Modify  | 0.31041    | 0.31041    | 0.31041    |   0.0 |  1.06
Other   |            | 0.03377    |            |       |  0.12

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:      346540.0 ave      346540 max      346540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 346540
Ave neighs/atom = 43.317500
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 = 334.892794157107, Press = 131.914526163225
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36345.309   -36345.309   -36691.791   -36691.791    335.10469    335.10469    161951.43    161951.43    21.095529    21.095529 
    6000   -36341.003   -36341.003   -36685.583   -36685.583    333.26495    333.26495    161923.95    161923.95    289.50746    289.50746 
Loop time of 28.91 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.989 ns/day, 8.031 hours/ns, 34.590 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.507     | 28.507     | 28.507     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053295   | 0.053295   | 0.053295   |   0.0 |  0.18
Output  | 4.73e-05   | 4.73e-05   | 4.73e-05   |   0.0 |  0.00
Modify  | 0.31615    | 0.31615    | 0.31615    |   0.0 |  1.09
Other   |            | 0.03346    |            |       |  0.12

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:      347018.0 ave      347018 max      347018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 347018
Ave neighs/atom = 43.377250
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 = 332.66429359421, Press = -8.94992311238918
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36341.003   -36341.003   -36685.583   -36685.583    333.26495    333.26495    161923.95    161923.95    289.50746    289.50746 
    7000   -36349.284   -36349.284   -36682.239   -36682.239    322.02178    322.02178    162159.73    162159.73   -1102.6209   -1102.6209 
Loop time of 28.6707 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.014 ns/day, 7.964 hours/ns, 34.879 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.272     | 28.272     | 28.272     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051138   | 0.051138   | 0.051138   |   0.0 |  0.18
Output  | 4.69e-05   | 4.69e-05   | 4.69e-05   |   0.0 |  0.00
Modify  | 0.31363    | 0.31363    | 0.31363    |   0.0 |  1.09
Other   |            | 0.03363    |            |       |  0.12

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:      346552.0 ave      346552 max      346552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 346552
Ave neighs/atom = 43.319000
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 = 333.119567516054, Press = 5.19714412597833
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36349.284   -36349.284   -36682.239   -36682.239    322.02178    322.02178    162159.73    162159.73   -1102.6209   -1102.6209 
    8000   -36339.511   -36339.511   -36681.859   -36681.859    331.10674    331.10674    161858.92    161858.92    772.61689    772.61689 
Loop time of 28.8622 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.994 ns/day, 8.017 hours/ns, 34.647 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.464     | 28.464     | 28.464     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051535   | 0.051535   | 0.051535   |   0.0 |  0.18
Output  | 3.86e-05   | 3.86e-05   | 3.86e-05   |   0.0 |  0.00
Modify  | 0.31359    | 0.31359    | 0.31359    |   0.0 |  1.09
Other   |            | 0.03345    |            |       |  0.12

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:      345366.0 ave      345366 max      345366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 345366
Ave neighs/atom = 43.170750
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 = 333.088388043761, Press = 7.95070434200882
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36339.511   -36339.511   -36681.859   -36681.859    331.10674    331.10674    161858.92    161858.92    772.61689    772.61689 
    9000   -36348.892   -36348.892    -36685.24    -36685.24    325.30289    325.30289    161960.52    161960.52    33.756951    33.756951 
Loop time of 28.5198 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.029 ns/day, 7.922 hours/ns, 35.063 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.123     | 28.123     | 28.123     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051161   | 0.051161   | 0.051161   |   0.0 |  0.18
Output  | 4.7e-05    | 4.7e-05    | 4.7e-05    |   0.0 |  0.00
Modify  | 0.31182    | 0.31182    | 0.31182    |   0.0 |  1.09
Other   |            | 0.03333    |            |       |  0.12

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:      346860.0 ave      346860 max      346860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 346860
Ave neighs/atom = 43.357500
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 = 333.098603171404, Press = -1.64762172918255
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36348.892   -36348.892    -36685.24    -36685.24    325.30289    325.30289    161960.52    161960.52    33.756951    33.756951 
   10000   -36341.865   -36341.865   -36688.649   -36688.649    335.39695    335.39695    162024.39    162024.39   -350.34102   -350.34102 
Loop time of 29.0657 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.973 ns/day, 8.074 hours/ns, 34.405 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.665     | 28.665     | 28.665     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051111   | 0.051111   | 0.051111   |   0.0 |  0.18
Output  | 4.71e-05   | 4.71e-05   | 4.71e-05   |   0.0 |  0.00
Modify  | 0.31574    | 0.31574    | 0.31574    |   0.0 |  1.09
Other   |            | 0.03367    |            |       |  0.12

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:      346814.0 ave      346814 max      346814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 346814
Ave neighs/atom = 43.351750
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 = 333.144356164807, Press = 2.47358558473331
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36341.865   -36341.865   -36688.649   -36688.649    335.39695    335.39695    162024.39    162024.39   -350.34102   -350.34102 
   11000   -36340.161   -36340.161   -36691.697   -36691.697    339.99289    339.99289       161913       161913    349.21277    349.21277 
Loop time of 28.7482 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.005 ns/day, 7.986 hours/ns, 34.785 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.352     | 28.352     | 28.352     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05088    | 0.05088    | 0.05088    |   0.0 |  0.18
Output  | 3.84e-05   | 3.84e-05   | 3.84e-05   |   0.0 |  0.00
Modify  | 0.31191    | 0.31191    | 0.31191    |   0.0 |  1.08
Other   |            | 0.03321    |            |       |  0.12

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:      346438.0 ave      346438 max      346438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 346438
Ave neighs/atom = 43.304750
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 = 333.131979961867, Press = 1.78114495806997
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36340.161   -36340.161   -36691.697   -36691.697    339.99289    339.99289       161913       161913    349.21277    349.21277 
   12000   -36347.976   -36347.976   -36689.598   -36689.598    330.40375    330.40375    162053.23    162053.23   -533.63272   -533.63272 
Loop time of 27.2221 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.174 ns/day, 7.562 hours/ns, 36.735 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.835     | 26.835     | 26.835     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04893    | 0.04893    | 0.04893    |   0.0 |  0.18
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.30581    | 0.30581    | 0.30581    |   0.0 |  1.12
Other   |            | 0.03203    |            |       |  0.12

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:      346904.0 ave      346904 max      346904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 346904
Ave neighs/atom = 43.363000
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 = 333.272307440997, Press = -1.73348657310438
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36347.976   -36347.976   -36689.598   -36689.598    330.40375    330.40375    162053.23    162053.23   -533.63272   -533.63272 
   13000   -36345.988   -36345.988   -36697.091   -36697.091    339.57436    339.57436    161997.08    161997.08   -236.46701   -236.46701 
Loop time of 27.8646 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.101 ns/day, 7.740 hours/ns, 35.888 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.477     | 27.477     | 27.477     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049439   | 0.049439   | 0.049439   |   0.0 |  0.18
Output  | 3.89e-05   | 3.89e-05   | 3.89e-05   |   0.0 |  0.00
Modify  | 0.3059     | 0.3059     | 0.3059     |   0.0 |  1.10
Other   |            | 0.03255    |            |       |  0.12

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:      346586.0 ave      346586 max      346586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 346586
Ave neighs/atom = 43.323250
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 = 333.247168948764, Press = 5.15823446746201
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36345.988   -36345.988   -36697.091   -36697.091    339.57436    339.57436    161997.08    161997.08   -236.46701   -236.46701 
   14000   -36342.985   -36342.985   -36690.552   -36690.552    336.15422    336.15422    161853.75    161853.75    689.19514    689.19514 
Loop time of 27.8355 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.104 ns/day, 7.732 hours/ns, 35.925 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.448     | 27.448     | 27.448     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049311   | 0.049311   | 0.049311   |   0.0 |  0.18
Output  | 4.67e-05   | 4.67e-05   | 4.67e-05   |   0.0 |  0.00
Modify  | 0.30614    | 0.30614    | 0.30614    |   0.0 |  1.10
Other   |            | 0.03245    |            |       |  0.12

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:      346960.0 ave      346960 max      346960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 346960
Ave neighs/atom = 43.370000
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 = 333.118485112793, Press = -0.372569379096115
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36342.985   -36342.985   -36690.552   -36690.552    336.15422    336.15422    161853.75    161853.75    689.19514    689.19514 
   15000   -36344.658   -36344.658   -36686.266   -36686.266    330.39038    330.39038    162075.64    162075.64   -576.85174   -576.85174 
Loop time of 27.5416 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.137 ns/day, 7.650 hours/ns, 36.309 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.156     | 27.156     | 27.156     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048996   | 0.048996   | 0.048996   |   0.0 |  0.18
Output  | 4.65e-05   | 4.65e-05   | 4.65e-05   |   0.0 |  0.00
Modify  | 0.30443    | 0.30443    | 0.30443    |   0.0 |  1.11
Other   |            | 0.03251    |            |       |  0.12

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:      347360.0 ave      347360 max      347360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 347360
Ave neighs/atom = 43.420000
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
161973.07701754

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0