# 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 5.430999964475632*${_u_distance}
variable latticeconst_converted equal 5.430999964475632*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43099996447563
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_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_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 160191.474847545    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.474847545/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.474847545/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.474847545/(1*1*${_u_distance})
variable      V0_metal equal 160191.474847545/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160191.474847545*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160191.474847545 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    160191.47    160191.47    1745.2615    1745.2615 
    1000     -36489.8     -36489.8   -36757.298   -36757.298    258.71415    258.71415    161989.96    161989.96   -648.86218   -648.86218 
Loop time of 55.6118 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.554 ns/day, 15.448 hours/ns, 17.982 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.151     | 55.151     | 55.151     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080552   | 0.080552   | 0.080552   |   0.0 |  0.14
Output  | 6.31e-05   | 6.31e-05   | 6.31e-05   |   0.0 |  0.00
Modify  | 0.34659    | 0.34659    | 0.34659    |   0.0 |  0.62
Other   |            | 0.03377    |            |       |  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     -36489.8     -36489.8   -36757.298   -36757.298    258.71415    258.71415    161989.96    161989.96   -648.86218   -648.86218 
    2000   -36517.826   -36517.826    -36780.08    -36780.08    253.64263    253.64263    161745.11    161745.11    165.28419    165.28419 
Loop time of 59.1917 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.460 ns/day, 16.442 hours/ns, 16.894 timesteps/s
78.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.745     | 58.745     | 58.745     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082214   | 0.082214   | 0.082214   |   0.0 |  0.14
Output  | 5.08e-05   | 5.08e-05   | 5.08e-05   |   0.0 |  0.00
Modify  | 0.33049    | 0.33049    | 0.33049    |   0.0 |  0.56
Other   |            | 0.03405    |            |       |  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:      576330.0 ave      576330 max      576330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576330
Ave neighs/atom = 72.041250
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   -36517.826   -36517.826    -36780.08    -36780.08    253.64263    253.64263    161745.11    161745.11    165.28419    165.28419 
    3000   -36502.358   -36502.358   -36773.216   -36773.216    261.96433    261.96433    161845.64    161845.64   -243.98012   -243.98012 
Loop time of 55.9897 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.543 ns/day, 15.553 hours/ns, 17.860 timesteps/s
82.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.392     | 55.392     | 55.392     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081531   | 0.081531   | 0.081531   |   0.0 |  0.15
Output  | 6.24e-05   | 6.24e-05   | 6.24e-05   |   0.0 |  0.00
Modify  | 0.48219    | 0.48219    | 0.48219    |   0.0 |  0.86
Other   |            | 0.03405    |            |       |  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:      576590.0 ave      576590 max      576590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576590
Ave neighs/atom = 72.073750
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   -36502.358   -36502.358   -36773.216   -36773.216    261.96433    261.96433    161845.64    161845.64   -243.98012   -243.98012 
    4000   -36511.953   -36511.953    -36778.76    -36778.76      258.046      258.046    161768.69    161768.69    13.185021    13.185021 
Loop time of 57.1071 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.513 ns/day, 15.863 hours/ns, 17.511 timesteps/s
81.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.587     | 56.587     | 56.587     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061043   | 0.061043   | 0.061043   |   0.0 |  0.11
Output  | 5.83e-05   | 5.83e-05   | 5.83e-05   |   0.0 |  0.00
Modify  | 0.42423    | 0.42423    | 0.42423    |   0.0 |  0.74
Other   |            | 0.03449    |            |       |  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:      576690.0 ave      576690 max      576690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576690
Ave neighs/atom = 72.086250
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   -36511.953   -36511.953    -36778.76    -36778.76      258.046      258.046    161768.69    161768.69    13.185021    13.185021 
    5000     -36508.8     -36508.8   -36768.512   -36768.512    251.18322    251.18322    161805.14    161805.14    29.539969    29.539969 
Loop time of 55.9784 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.543 ns/day, 15.550 hours/ns, 17.864 timesteps/s
82.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.428     | 55.428     | 55.428     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082609   | 0.082609   | 0.082609   |   0.0 |  0.15
Output  | 3.78e-05   | 3.78e-05   | 3.78e-05   |   0.0 |  0.00
Modify  | 0.41453    | 0.41453    | 0.41453    |   0.0 |  0.74
Other   |            | 0.05368    |            |       |  0.10

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:      577742.0 ave      577742 max      577742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577742
Ave neighs/atom = 72.217750
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 = 254.918000254163, Press = 124.963050212104
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     -36508.8     -36508.8   -36768.512   -36768.512    251.18322    251.18322    161805.14    161805.14    29.539969    29.539969 
    6000   -36508.119   -36508.119   -36760.475   -36760.475    244.06889    244.06889    161802.44    161802.44    194.75352    194.75352 
Loop time of 58.0977 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.487 ns/day, 16.138 hours/ns, 17.212 timesteps/s
79.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.556     | 57.556     | 57.556     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08078    | 0.08078    | 0.08078    |   0.0 |  0.14
Output  | 4.51e-05   | 4.51e-05   | 4.51e-05   |   0.0 |  0.00
Modify  | 0.42719    | 0.42719    | 0.42719    |   0.0 |  0.74
Other   |            | 0.03394    |            |       |  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:      578402.0 ave      578402 max      578402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578402
Ave neighs/atom = 72.300250
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 = 252.809897910363, Press = -10.3089433836166
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   -36508.119   -36508.119   -36760.475   -36760.475    244.06889    244.06889    161802.44    161802.44    194.75352    194.75352 
    7000   -36512.723   -36512.723     -36770.4     -36770.4    249.21564    249.21564    161785.38    161785.38    59.157371    59.157371 
Loop time of 57.4131 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.505 ns/day, 15.948 hours/ns, 17.418 timesteps/s
80.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.902     | 56.902     | 56.902     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10147    | 0.10147    | 0.10147    |   0.0 |  0.18
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.35626    | 0.35626    | 0.35626    |   0.0 |  0.62
Other   |            | 0.05379    |            |       |  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:      578712.0 ave      578712 max      578712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578712
Ave neighs/atom = 72.339000
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 = 253.22964761975, Press = 14.5540471634552
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   -36512.723   -36512.723     -36770.4     -36770.4    249.21564    249.21564    161785.38    161785.38    59.157371    59.157371 
    8000   -36506.148   -36506.148   -36765.075   -36765.075    250.42521    250.42521    161807.49    161807.49    105.05554    105.05554 
Loop time of 57.3387 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.507 ns/day, 15.927 hours/ns, 17.440 timesteps/s
80.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.848     | 56.848     | 56.848     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080906   | 0.080906   | 0.080906   |   0.0 |  0.14
Output  | 4.82e-05   | 4.82e-05   | 4.82e-05   |   0.0 |  0.00
Modify  | 0.3758     | 0.3758     | 0.3758     |   0.0 |  0.66
Other   |            | 0.03403    |            |       |  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:      578654.0 ave      578654 max      578654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578654
Ave neighs/atom = 72.331750
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 = 253.078922854655, Press = -4.4024435803406
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   -36506.148   -36506.148   -36765.075   -36765.075    250.42521    250.42521    161807.49    161807.49    105.05554    105.05554 
    9000   -36513.987   -36513.987   -36762.564   -36762.564    240.41453    240.41453    161747.81    161747.81    419.05916    419.05916 
Loop time of 57.0352 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.515 ns/day, 15.843 hours/ns, 17.533 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.535     | 56.535     | 56.535     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081026   | 0.081026   | 0.081026   |   0.0 |  0.14
Output  | 4.65e-05   | 4.65e-05   | 4.65e-05   |   0.0 |  0.00
Modify  | 0.3854     | 0.3854     | 0.3854     |   0.0 |  0.68
Other   |            | 0.03355    |            |       |  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:      578026.0 ave      578026 max      578026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578026
Ave neighs/atom = 72.253250
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 = 253.146838745816, Press = 3.84036527878984
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   -36513.987   -36513.987   -36762.564   -36762.564    240.41453    240.41453    161747.81    161747.81    419.05916    419.05916 
   10000   -36506.526   -36506.526   -36770.309   -36770.309    255.12025    255.12025    161869.49    161869.49   -378.10743   -378.10743 
Loop time of 60.6562 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.424 ns/day, 16.849 hours/ns, 16.486 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.124     | 60.124     | 60.124     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061981   | 0.061981   | 0.061981   |   0.0 |  0.10
Output  | 4.67e-05   | 4.67e-05   | 4.67e-05   |   0.0 |  0.00
Modify  | 0.43571    | 0.43571    | 0.43571    |   0.0 |  0.72
Other   |            | 0.03424    |            |       |  0.06

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:      579040.0 ave      579040 max      579040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579040
Ave neighs/atom = 72.380000
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 = 253.159651701093, Press = -1.02935176746267
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   -36506.526   -36506.526   -36770.309   -36770.309    255.12025    255.12025    161869.49    161869.49   -378.10743   -378.10743 
   11000   -36508.849   -36508.849   -36775.233   -36775.233    257.63652    257.63652    161756.91    161756.91     243.6288     243.6288 
Loop time of 57.7043 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.497 ns/day, 16.029 hours/ns, 17.330 timesteps/s
80.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.229     | 57.229     | 57.229     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08186    | 0.08186    | 0.08186    |   0.0 |  0.14
Output  | 4.8e-05    | 4.8e-05    | 4.8e-05    |   0.0 |  0.00
Modify  | 0.35899    | 0.35899    | 0.35899    |   0.0 |  0.62
Other   |            | 0.03403    |            |       |  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:      577352.0 ave      577352 max      577352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577352
Ave neighs/atom = 72.169000
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 = 253.121002430159, Press = 1.57429509545581
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   -36508.849   -36508.849   -36775.233   -36775.233    257.63652    257.63652    161756.91    161756.91     243.6288     243.6288 
   12000   -36516.348   -36516.348   -36780.919   -36780.919    255.88242    255.88242    161839.85    161839.85   -453.20241   -453.20241 
Loop time of 58.1227 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.487 ns/day, 16.145 hours/ns, 17.205 timesteps/s
79.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.628     | 57.628     | 57.628     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081634   | 0.081634   | 0.081634   |   0.0 |  0.14
Output  | 4.73e-05   | 4.73e-05   | 4.73e-05   |   0.0 |  0.00
Modify  | 0.37888    | 0.37888    | 0.37888    |   0.0 |  0.65
Other   |            | 0.03373    |            |       |  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:      576908.0 ave      576908 max      576908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576908
Ave neighs/atom = 72.113500
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 = 253.029801408231, Press = -0.238702039308162
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   -36516.348   -36516.348   -36780.919   -36780.919    255.88242    255.88242    161839.85    161839.85   -453.20241   -453.20241 
   13000   -36505.979   -36505.979   -36771.957   -36771.957    257.24386    257.24386     161719.2     161719.2    531.20318    531.20318 
Loop time of 53.436 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.617 ns/day, 14.843 hours/ns, 18.714 timesteps/s
87.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.981     | 52.981     | 52.981     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081775   | 0.081775   | 0.081775   |   0.0 |  0.15
Output  | 4.56e-05   | 4.56e-05   | 4.56e-05   |   0.0 |  0.00
Modify  | 0.33875    | 0.33875    | 0.33875    |   0.0 |  0.63
Other   |            | 0.03426    |            |       |  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:      576182.0 ave      576182 max      576182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576182
Ave neighs/atom = 72.022750
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 = 252.946933613729, Press = 1.18430153726266
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   -36505.979   -36505.979   -36771.957   -36771.957    257.24386    257.24386     161719.2     161719.2    531.20318    531.20318 
   14000   -36509.161   -36509.161   -36774.614   -36774.614    256.73663    256.73663    162000.25    162000.25   -1248.8743   -1248.8743 
Loop time of 47.9587 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.802 ns/day, 13.322 hours/ns, 20.851 timesteps/s
95.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.511     | 47.511     | 47.511     |   0.0 | 99.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060159   | 0.060159   | 0.060159   |   0.0 |  0.13
Output  | 4.66e-05   | 4.66e-05   | 4.66e-05   |   0.0 |  0.00
Modify  | 0.35438    | 0.35438    | 0.35438    |   0.0 |  0.74
Other   |            | 0.0333     |            |       |  0.07

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:      578092.0 ave      578092 max      578092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578092
Ave neighs/atom = 72.261500
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 = 252.992760095777, Press = -0.709839587501352
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36509.161   -36509.161   -36774.614   -36774.614    256.73663    256.73663    162000.25    162000.25   -1248.8743   -1248.8743 
   15000    -36509.05    -36509.05   -36771.613   -36771.613    253.94112    253.94112    161689.64    161689.64    662.40497    662.40497 
Loop time of 49.2234 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.755 ns/day, 13.673 hours/ns, 20.316 timesteps/s
92.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.786     | 48.786     | 48.786     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060807   | 0.060807   | 0.060807   |   0.0 |  0.12
Output  | 4.57e-05   | 4.57e-05   | 4.57e-05   |   0.0 |  0.00
Modify  | 0.34291    | 0.34291    | 0.34291    |   0.0 |  0.70
Other   |            | 0.03316    |            |       |  0.07

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:      575834.0 ave      575834 max      575834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 575834
Ave neighs/atom = 71.979250
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 = 253.119163066574, Press = 0.667763639230845
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -36509.05    -36509.05   -36771.613   -36771.613    253.94112    253.94112    161689.64    161689.64    662.40497    662.40497 
   16000    -36507.19    -36507.19   -36774.219   -36774.219    258.26036    258.26036    161896.26    161896.26   -604.84744   -604.84744 
Loop time of 48.653 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.776 ns/day, 13.515 hours/ns, 20.554 timesteps/s
94.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.191     | 48.191     | 48.191     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062925   | 0.062925   | 0.062925   |   0.0 |  0.13
Output  | 4.54e-05   | 4.54e-05   | 4.54e-05   |   0.0 |  0.00
Modify  | 0.36509    | 0.36509    | 0.36509    |   0.0 |  0.75
Other   |            | 0.03413    |            |       |  0.07

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:      578268.0 ave      578268 max      578268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578268
Ave neighs/atom = 72.283500
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 = 253.128010140539, Press = 0.475950565228818
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.896 | 7.896 | 7.896 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -36507.19    -36507.19   -36774.219   -36774.219    258.26036    258.26036    161896.26    161896.26   -604.84744   -604.84744 
   17000   -36504.809   -36504.809   -36765.118   -36765.118     251.7605     251.7605    161743.14    161743.14     501.7111     501.7111 
Loop time of 47.9037 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.804 ns/day, 13.307 hours/ns, 20.875 timesteps/s
94.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.497     | 47.497     | 47.497     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060099   | 0.060099   | 0.060099   |   0.0 |  0.13
Output  | 3.84e-05   | 3.84e-05   | 3.84e-05   |   0.0 |  0.00
Modify  | 0.31333    | 0.31333    | 0.31333    |   0.0 |  0.65
Other   |            | 0.03348    |            |       |  0.07

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:      576538.0 ave      576538 max      576538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576538
Ave neighs/atom = 72.067250
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
161804.89120883

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0