# 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 5.431141197681427*${_u_distance}
variable latticeconst_converted equal 5.431141197681427*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43114119768143
Lattice spacing in x,y,z = 5.4311412 5.4311412 5.4311412
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 (54.311412 54.311412 54.311412)
  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_DuLenoskyHennig_2011_Si__MO_883726743759_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 160203.972515028    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160203.972515028/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160203.972515028/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160203.972515028/(1*1*${_u_distance})
variable      V0_metal equal 160203.972515028/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160203.972515028*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160203.972515028 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.657 | 8.657 | 8.657 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36700.598   -36700.598   -37045.059   -37045.059       333.15       333.15    160203.97    160203.97     2296.616     2296.616 
    1000    -36311.18    -36311.18   -36668.302   -36668.302    345.39596    345.39596    159322.51    159322.51   -147.18403   -147.18403 
Loop time of 90.237 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.957 ns/day, 25.066 hours/ns, 11.082 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    | 89.897     | 89.897     | 89.897     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047408   | 0.047408   | 0.047408   |   0.0 |  0.05
Output  | 4.99e-05   | 4.99e-05   | 4.99e-05   |   0.0 |  0.00
Modify  | 0.26585    | 0.26585    | 0.26585    |   0.0 |  0.29
Other   |            | 0.02704    |            |       |  0.03

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:      688000.0 ave      688000 max      688000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688000
Ave neighs/atom = 86.000000
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) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -36311.18    -36311.18   -36668.302   -36668.302    345.39596    345.39596    159322.51    159322.51   -147.18403   -147.18403 
    2000   -36352.596   -36352.596   -36687.419   -36687.419     323.8283     323.8283    159270.66    159270.66    373.20248    373.20248 
Loop time of 90.0408 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.960 ns/day, 25.011 hours/ns, 11.106 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    | 89.706     | 89.706     | 89.706     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046528   | 0.046528   | 0.046528   |   0.0 |  0.05
Output  | 4.88e-05   | 4.88e-05   | 4.88e-05   |   0.0 |  0.00
Modify  | 0.26136    | 0.26136    | 0.26136    |   0.0 |  0.29
Other   |            | 0.02652    |            |       |  0.03

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:      684040.0 ave      684040 max      684040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684040
Ave neighs/atom = 85.505000
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) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36352.596   -36352.596   -36687.419   -36687.419     323.8283     323.8283    159270.66    159270.66    373.20248    373.20248 
    3000    -36325.47    -36325.47   -36673.308   -36673.308    336.41556    336.41556    159127.16    159127.16    685.13727    685.13727 
Loop time of 91.6779 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.942 ns/day, 25.466 hours/ns, 10.908 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    | 91.34      | 91.34      | 91.34      |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046744   | 0.046744   | 0.046744   |   0.0 |  0.05
Output  | 4.81e-05   | 4.81e-05   | 4.81e-05   |   0.0 |  0.00
Modify  | 0.26408    | 0.26408    | 0.26408    |   0.0 |  0.29
Other   |            | 0.02682    |            |       |  0.03

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:      684460.0 ave      684460 max      684460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684460
Ave neighs/atom = 85.557500
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) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -36325.47    -36325.47   -36673.308   -36673.308    336.41556    336.41556    159127.16    159127.16    685.13727    685.13727 
    4000     -36344.8     -36344.8   -36685.895   -36685.895    329.89477    329.89477    159264.01    159264.01    -171.6699    -171.6699 
Loop time of 93.3729 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.925 ns/day, 25.937 hours/ns, 10.710 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    | 93.032     | 93.032     | 93.032     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047338   | 0.047338   | 0.047338   |   0.0 |  0.05
Output  | 4.82e-05   | 4.82e-05   | 4.82e-05   |   0.0 |  0.00
Modify  | 0.26609    | 0.26609    | 0.26609    |   0.0 |  0.28
Other   |            | 0.02708    |            |       |  0.03

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:      684310.0 ave      684310 max      684310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684310
Ave neighs/atom = 85.538750
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) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000     -36344.8     -36344.8   -36685.895   -36685.895    329.89477    329.89477    159264.01    159264.01    -171.6699    -171.6699 
    5000   -36334.223   -36334.223   -36681.288   -36681.288    335.66892    335.66892    159271.04    159271.04  -0.57079498  -0.57079498 
Loop time of 94.5455 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.914 ns/day, 26.263 hours/ns, 10.577 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    | 94.202     | 94.202     | 94.202     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047403   | 0.047403   | 0.047403   |   0.0 |  0.05
Output  | 3.67e-05   | 3.67e-05   | 3.67e-05   |   0.0 |  0.00
Modify  | 0.26855    | 0.26855    | 0.26855    |   0.0 |  0.28
Other   |            | 0.02744    |            |       |  0.03

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:      683878.0 ave      683878 max      683878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 683878
Ave neighs/atom = 85.484750
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 = 335.818587562732, Press = -133.704972242333
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36334.223   -36334.223   -36681.288   -36681.288    335.66892    335.66892    159271.04    159271.04  -0.57079498  -0.57079498 
    6000   -36336.929   -36336.929   -36682.439   -36682.439    334.16422    334.16422    159220.32    159220.32    204.29064    204.29064 
Loop time of 91.0661 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.949 ns/day, 25.296 hours/ns, 10.981 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    | 90.723     | 90.723     | 90.723     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046883   | 0.046883   | 0.046883   |   0.0 |  0.05
Output  | 3.75e-05   | 3.75e-05   | 3.75e-05   |   0.0 |  0.00
Modify  | 0.26936    | 0.26936    | 0.26936    |   0.0 |  0.30
Other   |            | 0.02673    |            |       |  0.03

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:      684168.0 ave      684168 max      684168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684168
Ave neighs/atom = 85.521000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.830149656257, Press = -30.0851817420114
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36336.929   -36336.929   -36682.439   -36682.439    334.16422    334.16422    159220.32    159220.32    204.29064    204.29064 
    7000   -36339.088   -36339.088   -36684.725   -36684.725    334.28707    334.28707    159188.41    159188.41    298.44718    298.44718 
Loop time of 92.7143 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.932 ns/day, 25.754 hours/ns, 10.786 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    | 92.368     | 92.368     | 92.368     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047224   | 0.047224   | 0.047224   |   0.0 |  0.05
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.2716     | 0.2716     | 0.2716     |   0.0 |  0.29
Other   |            | 0.02701    |            |       |  0.03

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:      684276.0 ave      684276 max      684276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684276
Ave neighs/atom = 85.534500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.215809477372, Press = 3.5627476662896
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36339.088   -36339.088   -36684.725   -36684.725    334.28707    334.28707    159188.41    159188.41    298.44718    298.44718 
    8000   -36334.854   -36334.854   -36677.391   -36677.391    331.28888    331.28888    159258.63    159258.63    44.955807    44.955807 
Loop time of 90.8116 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.951 ns/day, 25.225 hours/ns, 11.012 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    | 90.468     | 90.468     | 90.468     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047169   | 0.047169   | 0.047169   |   0.0 |  0.05
Output  | 4.44e-05   | 4.44e-05   | 4.44e-05   |   0.0 |  0.00
Modify  | 0.26951    | 0.26951    | 0.26951    |   0.0 |  0.30
Other   |            | 0.02673    |            |       |  0.03

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:      684190.0 ave      684190 max      684190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684190
Ave neighs/atom = 85.523750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.070282529127, Press = 2.68617643735651
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36334.854   -36334.854   -36677.391   -36677.391    331.28888    331.28888    159258.63    159258.63    44.955807    44.955807 
    9000   -36339.267   -36339.267   -36682.275   -36682.275    331.74481    331.74481     159361.6     159361.6   -384.03406   -384.03406 
Loop time of 94.2644 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.917 ns/day, 26.185 hours/ns, 10.608 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    | 93.916     | 93.916     | 93.916     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047336   | 0.047336   | 0.047336   |   0.0 |  0.05
Output  | 3.64e-05   | 3.64e-05   | 3.64e-05   |   0.0 |  0.00
Modify  | 0.27391    | 0.27391    | 0.27391    |   0.0 |  0.29
Other   |            | 0.02738    |            |       |  0.03

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:      684172.0 ave      684172 max      684172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684172
Ave neighs/atom = 85.521500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.146293880839, Press = -7.19773917224962
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36339.267   -36339.267   -36682.275   -36682.275    331.74481    331.74481     159361.6     159361.6   -384.03406   -384.03406 
   10000   -36335.772   -36335.772   -36679.736   -36679.736    332.66895    332.66895    159188.56    159188.56    111.85424    111.85424 
Loop time of 92.0457 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.939 ns/day, 25.568 hours/ns, 10.864 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    | 91.701     | 91.701     | 91.701     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047096   | 0.047096   | 0.047096   |   0.0 |  0.05
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.27039    | 0.27039    | 0.27039    |   0.0 |  0.29
Other   |            | 0.02693    |            |       |  0.03

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:      684090.0 ave      684090 max      684090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684090
Ave neighs/atom = 85.511250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.110692086482, Press = -2.79864269090178
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36335.772   -36335.772   -36679.736   -36679.736    332.66895    332.66895    159188.56    159188.56    111.85424    111.85424 
   11000   -36338.939   -36338.939   -36681.133   -36681.133    330.95744    330.95744    159128.87    159128.87    737.11885    737.11885 
Loop time of 92.2682 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.936 ns/day, 25.630 hours/ns, 10.838 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    | 91.923     | 91.923     | 91.923     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047259   | 0.047259   | 0.047259   |   0.0 |  0.05
Output  | 3.81e-05   | 3.81e-05   | 3.81e-05   |   0.0 |  0.00
Modify  | 0.27052    | 0.27052    | 0.27052    |   0.0 |  0.29
Other   |            | 0.02698    |            |       |  0.03

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:      683986.0 ave      683986 max      683986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 683986
Ave neighs/atom = 85.498250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.196847968963, Press = 0.209246111356907
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 8.659 | 8.659 | 8.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36338.939   -36338.939   -36681.133   -36681.133    330.95744    330.95744    159128.87    159128.87    737.11885    737.11885 
   12000   -36334.403   -36334.403    -36682.76    -36682.76    336.91792    336.91792    159214.87    159214.87   -4.3161298   -4.3161298 
Loop time of 91.0937 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.948 ns/day, 25.304 hours/ns, 10.978 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    | 90.751     | 90.751     | 90.751     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04695    | 0.04695    | 0.04695    |   0.0 |  0.05
Output  | 3.66e-05   | 3.66e-05   | 3.66e-05   |   0.0 |  0.00
Modify  | 0.26894    | 0.26894    | 0.26894    |   0.0 |  0.30
Other   |            | 0.02668    |            |       |  0.03

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:      684398.0 ave      684398 max      684398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684398
Ave neighs/atom = 85.549750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
159257.444758798

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0