# 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 5.430999547243119*${_u_distance}
variable latticeconst_converted equal 5.430999547243119*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43099954724312
Lattice spacing in x,y,z = 5.4309995 5.4309995 5.4309995
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 (54.309995 54.309995 54.309995)
  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_HuangDongLiu_2018_Si__MO_050147023220_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 160191.437927777    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.437927777/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.437927777/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.437927777/(1*1*${_u_distance})
variable      V0_metal equal 160191.437927777/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160191.437927777*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160191.437927777 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      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   -36778.255   -36778.255       -37040       -37040       253.15       253.15    160191.44    160191.44    1745.2569    1745.2569 
    1000   -36492.591   -36492.591    -36766.41    -36766.41    264.82746    264.82746    161640.94    161640.94   -990.79552   -990.79552 
Loop time of 37.9118 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.279 ns/day, 10.531 hours/ns, 26.377 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.517     | 37.517     | 37.517     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06156    | 0.06156    | 0.06156    |   0.0 |  0.16
Output  | 5.83e-05   | 5.83e-05   | 5.83e-05   |   0.0 |  0.00
Modify  | 0.29973    | 0.29973    | 0.29973    |   0.0 |  0.79
Other   |            | 0.03335    |            |       |  0.09

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) = 7.896 | 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 
    1000   -36492.591   -36492.591    -36766.41    -36766.41    264.82746    264.82746    161640.94    161640.94   -990.79552   -990.79552 
    2000   -36521.998   -36521.998   -36782.543   -36782.543    251.98969    251.98969    161355.22    161355.22    191.75415    191.75415 
Loop time of 39.0509 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.212 ns/day, 10.847 hours/ns, 25.608 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    | 38.67      | 38.67      | 38.67      |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059621   | 0.059621   | 0.059621   |   0.0 |  0.15
Output  | 5.69e-05   | 5.69e-05   | 5.69e-05   |   0.0 |  0.00
Modify  | 0.28848    | 0.28848    | 0.28848    |   0.0 |  0.74
Other   |            | 0.03248    |            |       |  0.08

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:      579034.0 ave      579034 max      579034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579034
Ave neighs/atom = 72.379250
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) = 7.896 | 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 
    2000   -36521.998   -36521.998   -36782.543   -36782.543    251.98969    251.98969    161355.22    161355.22    191.75415    191.75415 
    3000   -36508.371   -36508.371   -36777.114   -36777.114     259.9177     259.9177    161492.15    161492.15   -358.20905   -358.20905 
Loop time of 39.1744 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.206 ns/day, 10.882 hours/ns, 25.527 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    | 38.788     | 38.788     | 38.788     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060231   | 0.060231   | 0.060231   |   0.0 |  0.15
Output  | 7.45e-05   | 7.45e-05   | 7.45e-05   |   0.0 |  0.00
Modify  | 0.29269    | 0.29269    | 0.29269    |   0.0 |  0.75
Other   |            | 0.03314    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8600.00 ave        8600 max        8600 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:      581150.0 ave      581150 max      581150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581150
Ave neighs/atom = 72.643750
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) = 7.896 | 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 
    3000   -36508.371   -36508.371   -36777.114   -36777.114     259.9177     259.9177    161492.15    161492.15   -358.20905   -358.20905 
    4000   -36510.969   -36510.969   -36781.471   -36781.471    261.62023    261.62023    161398.57    161398.57    216.99367    216.99367 
Loop time of 38.8641 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.223 ns/day, 10.796 hours/ns, 25.731 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    | 38.484     | 38.484     | 38.484     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059299   | 0.059299   | 0.059299   |   0.0 |  0.15
Output  | 8.49e-05   | 8.49e-05   | 8.49e-05   |   0.0 |  0.00
Modify  | 0.28823    | 0.28823    | 0.28823    |   0.0 |  0.74
Other   |            | 0.03208    |            |       |  0.08

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:      579430.0 ave      579430 max      579430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579430
Ave neighs/atom = 72.428750
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) = 7.896 | 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 
    4000   -36510.969   -36510.969   -36781.471   -36781.471    261.62023    261.62023    161398.57    161398.57    216.99367    216.99367 
    5000   -36514.523   -36514.523    -36780.04    -36780.04    256.79795    256.79795    161488.96    161488.96    -340.7405    -340.7405 
Loop time of 38.9562 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.218 ns/day, 10.821 hours/ns, 25.670 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    | 38.569     | 38.569     | 38.569     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060677   | 0.060677   | 0.060677   |   0.0 |  0.16
Output  | 4.48e-05   | 4.48e-05   | 4.48e-05   |   0.0 |  0.00
Modify  | 0.29387    | 0.29387    | 0.29387    |   0.0 |  0.75
Other   |            | 0.03259    |            |       |  0.08

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:      579442.0 ave      579442 max      579442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579442
Ave neighs/atom = 72.430250
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 = 254.72949553616, Press = 38.3333607268689
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 
    5000   -36514.523   -36514.523    -36780.04    -36780.04    256.79795    256.79795    161488.96    161488.96    -340.7405    -340.7405 
    6000   -36509.981   -36509.981    -36766.78    -36766.78     248.3659     248.3659    161329.22    161329.22    782.85112    782.85112 
Loop time of 39.1179 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.209 ns/day, 10.866 hours/ns, 25.564 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    | 38.724     | 38.724     | 38.724     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060348   | 0.060348   | 0.060348   |   0.0 |  0.15
Output  | 4.63e-05   | 4.63e-05   | 4.63e-05   |   0.0 |  0.00
Modify  | 0.30019    | 0.30019    | 0.30019    |   0.0 |  0.77
Other   |            | 0.03309    |            |       |  0.08

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:      579206.0 ave      579206 max      579206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579206
Ave neighs/atom = 72.400750
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 = 252.956620853052, Press = 5.2375773359579
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 
    6000   -36509.981   -36509.981    -36766.78    -36766.78     248.3659     248.3659    161329.22    161329.22    782.85112    782.85112 
    7000    -36514.74    -36514.74   -36775.766   -36775.766    252.45523    252.45523    161598.41    161598.41   -891.16765   -891.16765 
Loop time of 39.2467 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.201 ns/day, 10.902 hours/ns, 25.480 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    | 38.858     | 38.858     | 38.858     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059673   | 0.059673   | 0.059673   |   0.0 |  0.15
Output  | 9.13e-05   | 9.13e-05   | 9.13e-05   |   0.0 |  0.00
Modify  | 0.29694    | 0.29694    | 0.29694    |   0.0 |  0.76
Other   |            | 0.03233    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8600.00 ave        8600 max        8600 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:      581410.0 ave      581410 max      581410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581410
Ave neighs/atom = 72.676250
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 = 253.150624202923, Press = 4.69732138579918
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 
    7000    -36514.74    -36514.74   -36775.766   -36775.766    252.45523    252.45523    161598.41    161598.41   -891.16765   -891.16765 
    8000   -36507.621   -36507.621   -36771.248   -36771.248    254.97029    254.97029    161338.33    161338.33    750.30871    750.30871 
Loop time of 39.7799 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.172 ns/day, 11.050 hours/ns, 25.138 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    | 39.382     | 39.382     | 39.382     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060836   | 0.060836   | 0.060836   |   0.0 |  0.15
Output  | 7.87e-05   | 7.87e-05   | 7.87e-05   |   0.0 |  0.00
Modify  | 0.30304    | 0.30304    | 0.30304    |   0.0 |  0.76
Other   |            | 0.03373    |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8597.00 ave        8597 max        8597 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:      578634.0 ave      578634 max      578634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578634
Ave neighs/atom = 72.329250
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 = 253.115894566966, Press = 0.358661264328473
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 
    8000   -36507.621   -36507.621   -36771.248   -36771.248    254.97029    254.97029    161338.33    161338.33    750.30871    750.30871 
    9000   -36516.538   -36516.538   -36769.973   -36769.973    245.11301    245.11301     161499.5     161499.5    -353.5737    -353.5737 
Loop time of 39.4127 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.192 ns/day, 10.948 hours/ns, 25.373 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    | 39.023     | 39.023     | 39.023     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060332   | 0.060332   | 0.060332   |   0.0 |  0.15
Output  | 8.25e-05   | 8.25e-05   | 8.25e-05   |   0.0 |  0.00
Modify  | 0.29733    | 0.29733    | 0.29733    |   0.0 |  0.75
Other   |            | 0.03239    |            |       |  0.08

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:      580106.0 ave      580106 max      580106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580106
Ave neighs/atom = 72.513250
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 = 253.101524027552, Press = 2.01911076288172
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 
    9000   -36516.538   -36516.538   -36769.973   -36769.973    245.11301    245.11301     161499.5     161499.5    -353.5737    -353.5737 
   10000   -36512.289   -36512.289   -36772.881   -36772.881    252.03489    252.03489     161392.8     161392.8    311.13618    311.13618 
Loop time of 39.8484 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.168 ns/day, 11.069 hours/ns, 25.095 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    | 39.453     | 39.453     | 39.453     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06075    | 0.06075    | 0.06075    |   0.0 |  0.15
Output  | 8.51e-05   | 8.51e-05   | 8.51e-05   |   0.0 |  0.00
Modify  | 0.30181    | 0.30181    | 0.30181    |   0.0 |  0.76
Other   |            | 0.03293    |            |       |  0.08

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:      580306.0 ave      580306 max      580306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580306
Ave neighs/atom = 72.538250
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 = 253.143085520421, Press = 0.648203449313337
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 
   10000   -36512.289   -36512.289   -36772.881   -36772.881    252.03489    252.03489     161392.8     161392.8    311.13618    311.13618 
   11000   -36505.742   -36505.742   -36767.927   -36767.927    253.57562    253.57562     161517.4     161517.4   -348.65151   -348.65151 
Loop time of 39.4067 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.193 ns/day, 10.946 hours/ns, 25.376 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    | 39.015     | 39.015     | 39.015     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060431   | 0.060431   | 0.060431   |   0.0 |  0.15
Output  | 6.48e-05   | 6.48e-05   | 6.48e-05   |   0.0 |  0.00
Modify  | 0.29831    | 0.29831    | 0.29831    |   0.0 |  0.76
Other   |            | 0.03237    |            |       |  0.08

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:      580986.0 ave      580986 max      580986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580986
Ave neighs/atom = 72.623250
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 = 253.2072203693, Press = 1.43813406809484
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   -36505.742   -36505.742   -36767.927   -36767.927    253.57562    253.57562     161517.4     161517.4   -348.65151   -348.65151 
   12000   -36512.146   -36512.146   -36778.214   -36778.214     257.3304     257.3304    161253.01    161253.01    1120.0156    1120.0156 
Loop time of 36.9587 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.338 ns/day, 10.266 hours/ns, 27.057 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    | 36.596     | 36.596     | 36.596     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0555     | 0.0555     | 0.0555     |   0.0 |  0.15
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.27743    | 0.27743    | 0.27743    |   0.0 |  0.75
Other   |            | 0.02953    |            |       |  0.08

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:      580814.0 ave      580814 max      580814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580814
Ave neighs/atom = 72.601750
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 = 253.299658257394, Press = -0.402995863014221
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   -36512.146   -36512.146   -36778.214   -36778.214     257.3304     257.3304    161253.01    161253.01    1120.0156    1120.0156 
   13000   -36513.289   -36513.289   -36770.097   -36770.097    248.37488    248.37488    161596.15    161596.15   -884.67654   -884.67654 
Loop time of 37.9981 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.274 ns/day, 10.555 hours/ns, 26.317 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    | 37.629     | 37.629     | 37.629     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056283   | 0.056283   | 0.056283   |   0.0 |  0.15
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.28252    | 0.28252    | 0.28252    |   0.0 |  0.74
Other   |            | 0.03       |            |       |  0.08

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:      581026.0 ave      581026 max      581026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581026
Ave neighs/atom = 72.628250
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 = 253.343273529896, Press = 2.12688051397579
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   -36513.289   -36513.289   -36770.097   -36770.097    248.37488    248.37488    161596.15    161596.15   -884.67654   -884.67654 
   14000   -36511.227   -36511.227   -36773.548   -36773.548    253.70758    253.70758    161356.12    161356.12    563.58958    563.58958 
Loop time of 36.6589 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.357 ns/day, 10.183 hours/ns, 27.279 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    | 36.298     | 36.298     | 36.298     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055113   | 0.055113   | 0.055113   |   0.0 |  0.15
Output  | 4.53e-05   | 4.53e-05   | 4.53e-05   |   0.0 |  0.00
Modify  | 0.27631    | 0.27631    | 0.27631    |   0.0 |  0.75
Other   |            | 0.02932    |            |       |  0.08

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:      579960.0 ave      579960 max      579960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579960
Ave neighs/atom = 72.495000
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
161441.978964585

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0