# 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 5.429999992251397*${_u_distance}
variable latticeconst_converted equal 5.429999992251397*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.4299999922514
Lattice spacing in x,y,z = 5.4300000 5.4300000 5.4300000
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 (54.300000 54.300000 54.300000)
  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_AslamBaskesDickel_2019_FeMnSiC__MO_427873955970_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 160103.0063146    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160103.0063146/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160103.0063146/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160103.0063146/(1*1*${_u_distance})
variable      V0_metal equal 160103.0063146/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160103.0063146*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160103.0063146 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 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   -36716.217   -36716.217   -37039.999   -37039.999       313.15       313.15    160103.01    160103.01    2160.0887    2160.0887 
    1000   -36347.198   -36347.198   -36680.428   -36680.428    322.28797    322.28797    163029.29    163029.29    316.69227    316.69227 
Loop time of 87.5909 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.986 ns/day, 24.331 hours/ns, 11.417 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 86.777     | 86.777     | 86.777     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082673   | 0.082673   | 0.082673   |   0.0 |  0.09
Output  | 6.15e-05   | 6.15e-05   | 6.15e-05   |   0.0 |  0.00
Modify  | 0.6745     | 0.6745     | 0.6745     |   0.0 |  0.77
Other   |            | 0.05631    |            |       |  0.06

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   -36347.198   -36347.198   -36680.428   -36680.428    322.28797    322.28797    163029.29    163029.29    316.69227    316.69227 
    2000   -36382.886   -36382.886   -36693.949   -36693.949    300.84923    300.84923    162924.07    162924.07    147.05876    147.05876 
Loop time of 95.1976 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.908 ns/day, 26.444 hours/ns, 10.504 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.226     | 94.226     | 94.226     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21944    | 0.21944    | 0.21944    |   0.0 |  0.23
Output  | 4.96e-05   | 4.96e-05   | 4.96e-05   |   0.0 |  0.00
Modify  | 0.69778    | 0.69778    | 0.69778    |   0.0 |  0.73
Other   |            | 0.05449    |            |       |  0.06

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:      573728.0 ave      573728 max      573728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573728
Ave neighs/atom = 71.716000
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   -36382.886   -36382.886   -36693.949   -36693.949    300.84923    300.84923    162924.07    162924.07    147.05876    147.05876 
    3000   -36359.995   -36359.995   -36692.848   -36692.848    321.92277    321.92277    163014.55    163014.55    -74.57806    -74.57806 
Loop time of 94.7163 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.912 ns/day, 26.310 hours/ns, 10.558 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.973     | 93.973     | 93.973     |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061032   | 0.061032   | 0.061032   |   0.0 |  0.06
Output  | 5.09e-05   | 5.09e-05   | 5.09e-05   |   0.0 |  0.00
Modify  | 0.62893    | 0.62893    | 0.62893    |   0.0 |  0.66
Other   |            | 0.05377    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8596.00 ave        8596 max        8596 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:      574412.0 ave      574412 max      574412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574412
Ave neighs/atom = 71.801500
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   -36359.995   -36359.995   -36692.848   -36692.848    321.92277    321.92277    163014.55    163014.55    -74.57806    -74.57806 
    4000   -36377.974   -36377.974   -36696.784   -36696.784    308.34109    308.34109    162894.72    162894.72    273.49739    273.49739 
Loop time of 95.3762 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.906 ns/day, 26.493 hours/ns, 10.485 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.648     | 94.648     | 94.648     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10273    | 0.10273    | 0.10273    |   0.0 |  0.11
Output  | 5.95e-05   | 5.95e-05   | 5.95e-05   |   0.0 |  0.00
Modify  | 0.53104    | 0.53104    | 0.53104    |   0.0 |  0.56
Other   |            | 0.09456    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 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:      574080.0 ave      574080 max      574080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574080
Ave neighs/atom = 71.760000
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   -36377.974   -36377.974   -36696.784   -36696.784    308.34109    308.34109    162894.72    162894.72    273.49739    273.49739 
    5000   -36363.878   -36363.878   -36695.748   -36695.748    320.97273    320.97273    162946.46    162946.46    148.77043    148.77043 
Loop time of 93.9839 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.919 ns/day, 26.107 hours/ns, 10.640 timesteps/s
48.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.205     | 93.205     | 93.205     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10125    | 0.10125    | 0.10125    |   0.0 |  0.11
Output  | 6.06e-05   | 6.06e-05   | 6.06e-05   |   0.0 |  0.00
Modify  | 0.6245     | 0.6245     | 0.6245     |   0.0 |  0.66
Other   |            | 0.05338    |            |       |  0.06

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:      575048.0 ave      575048 max      575048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 575048
Ave neighs/atom = 71.881000
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 = 317.021379859054, Press = 17.367069418938
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   -36363.878   -36363.878   -36695.748   -36695.748    320.97273    320.97273    162946.46    162946.46    148.77043    148.77043 
    6000   -36375.632   -36375.632    -36703.09    -36703.09    316.70507    316.70507    162921.94    162921.94   -60.102656   -60.102656 
Loop time of 93.3513 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.926 ns/day, 25.931 hours/ns, 10.712 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.453     | 92.453     | 92.453     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13277    | 0.13277    | 0.13277    |   0.0 |  0.14
Output  | 4.64e-05   | 4.64e-05   | 4.64e-05   |   0.0 |  0.00
Modify  | 0.61571    | 0.61571    | 0.61571    |   0.0 |  0.66
Other   |            | 0.1498     |            |       |  0.16

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8594.00 ave        8594 max        8594 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:      574482.0 ave      574482 max      574482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574482
Ave neighs/atom = 71.810250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.134498541935, Press = -7.58875226745175
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   -36375.632   -36375.632    -36703.09    -36703.09    316.70507    316.70507    162921.94    162921.94   -60.102656   -60.102656 
    7000    -36365.81    -36365.81   -36689.156   -36689.156    312.72747    312.72747    163197.23    163197.23   -1125.5653   -1125.5653 
Loop time of 97.9572 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.882 ns/day, 27.210 hours/ns, 10.209 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 97.259     | 97.259     | 97.259     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064209   | 0.064209   | 0.064209   |   0.0 |  0.07
Output  | 4.6e-05    | 4.6e-05    | 4.6e-05    |   0.0 |  0.00
Modify  | 0.60066    | 0.60066    | 0.60066    |   0.0 |  0.61
Other   |            | 0.0335     |            |       |  0.03

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:      573662.0 ave      573662 max      573662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573662
Ave neighs/atom = 71.707750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.264493558912, Press = -7.4790567859123
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    -36365.81    -36365.81   -36689.156   -36689.156    312.72747    312.72747    163197.23    163197.23   -1125.5653   -1125.5653 
    8000   -36373.193   -36373.193   -36696.904   -36696.904    313.08146    313.08146    163041.22    163041.22   -546.40248   -546.40248 
Loop time of 97.1133 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.890 ns/day, 26.976 hours/ns, 10.297 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.308     | 96.308     | 96.308     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13242    | 0.13242    | 0.13242    |   0.0 |  0.14
Output  | 4.65e-05   | 4.65e-05   | 4.65e-05   |   0.0 |  0.00
Modify  | 0.63958    | 0.63958    | 0.63958    |   0.0 |  0.66
Other   |            | 0.03342    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8592.00 ave        8592 max        8592 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:      572674.0 ave      572674 max      572674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572674
Ave neighs/atom = 71.584250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.177116070268, Press = 4.09386080666109
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   -36373.193   -36373.193   -36696.904   -36696.904    313.08146    313.08146    163041.22    163041.22   -546.40248   -546.40248 
    9000   -36368.506   -36368.506   -36699.716   -36699.716    320.33448    320.33448    162918.47    162918.47    184.25056    184.25056 
Loop time of 97.3076 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.888 ns/day, 27.030 hours/ns, 10.277 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.449     | 96.449     | 96.449     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15378    | 0.15378    | 0.15378    |   0.0 |  0.16
Output  | 6.72e-05   | 6.72e-05   | 6.72e-05   |   0.0 |  0.00
Modify  | 0.63767    | 0.63767    | 0.63767    |   0.0 |  0.66
Other   |            | 0.06743    |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8596.00 ave        8596 max        8596 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:      574206.0 ave      574206 max      574206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 574206
Ave neighs/atom = 71.775750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.264354249299, Press = 1.43810897022168
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   -36368.506   -36368.506   -36699.716   -36699.716    320.33448    320.33448    162918.47    162918.47    184.25056    184.25056 
   10000   -36371.406   -36371.406   -36690.662   -36690.662    308.77262    308.77262    162902.78    162902.78    464.96831    464.96831 
Loop time of 94.9755 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.910 ns/day, 26.382 hours/ns, 10.529 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.982     | 93.982     | 93.982     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092574   | 0.092574   | 0.092574   |   0.0 |  0.10
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.82619    | 0.82619    | 0.82619    |   0.0 |  0.87
Other   |            | 0.0746     |            |       |  0.08

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8591.00 ave        8591 max        8591 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:      573336.0 ave      573336 max      573336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573336
Ave neighs/atom = 71.667000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.145242378837, Press = -0.89118383723305
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   -36371.406   -36371.406   -36690.662   -36690.662    308.77262    308.77262    162902.78    162902.78    464.96831    464.96831 
   11000   -36371.731   -36371.731   -36693.463   -36693.463    311.16724    311.16724    162937.08    162937.08    174.55728    174.55728 
Loop time of 95.6348 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.903 ns/day, 26.565 hours/ns, 10.456 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.805     | 94.805     | 94.805     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1648     | 0.1648     | 0.1648     |   0.0 |  0.17
Output  | 4.65e-05   | 4.65e-05   | 4.65e-05   |   0.0 |  0.00
Modify  | 0.60986    | 0.60986    | 0.60986    |   0.0 |  0.64
Other   |            | 0.05495    |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8588.00 ave        8588 max        8588 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:      575340.0 ave      575340 max      575340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 575340
Ave neighs/atom = 71.917500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
162967.659310982

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0