# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 5.431000001728535*${_u_distance}
variable latticeconst_converted equal 5.431000001728535*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43100000172853
Lattice spacing in x,y,z = 5.4310000 5.4310000 5.4310000
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.310000 54.310000 54.310000)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_000
pair_coeff * * Si
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160191.478143953    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.478143953/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.478143953/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.478143953/(1*1*${_u_distance})
variable      V0_metal equal 160191.478143953/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160191.478143953*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160191.478143953 Angstroms^3

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.689 | 4.689 | 4.689 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36736.897   -36736.897       -37040       -37040       293.15       293.15    160191.48    160191.48    2021.0155    2021.0155 
    1000   -36406.196   -36406.196   -36710.769   -36710.769    294.57135    294.57135    161671.13    161671.13    1071.2182    1071.2182 
Loop time of 30.6473 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.819 ns/day, 8.513 hours/ns, 32.629 timesteps/s
91.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.199     | 30.199     | 30.199     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072759   | 0.072759   | 0.072759   |   0.0 |  0.24
Output  | 5.38e-05   | 5.38e-05   | 5.38e-05   |   0.0 |  0.00
Modify  | 0.34161    | 0.34161    | 0.34161    |   0.0 |  1.11
Other   |            | 0.03412    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36406.196   -36406.196   -36710.769   -36710.769    294.57135    294.57135    161671.13    161671.13    1071.2182    1071.2182 
    2000   -36437.626   -36437.626   -36737.412   -36737.412    289.94185    289.94185    161676.98    161676.98    426.24429    426.24429 
Loop time of 29.7324 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.906 ns/day, 8.259 hours/ns, 33.633 timesteps/s
97.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.327     | 29.327     | 29.327     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052567   | 0.052567   | 0.052567   |   0.0 |  0.18
Output  | 6.35e-05   | 6.35e-05   | 6.35e-05   |   0.0 |  0.00
Modify  | 0.31807    | 0.31807    | 0.31807    |   0.0 |  1.07
Other   |            | 0.03467    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      349258.0 ave      349258 max      349258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349258
Ave neighs/atom = 43.657250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36437.626   -36437.626   -36737.412   -36737.412    289.94185    289.94185    161676.98    161676.98    426.24429    426.24429 
    3000   -36421.862   -36421.862   -36730.023   -36730.023      298.042      298.042    161742.58    161742.58    177.06745    177.06745 
Loop time of 28.8008 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.000 ns/day, 8.000 hours/ns, 34.721 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.405     | 28.405     | 28.405     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051886   | 0.051886   | 0.051886   |   0.0 |  0.18
Output  | 6.27e-05   | 6.27e-05   | 6.27e-05   |   0.0 |  0.00
Modify  | 0.30961    | 0.30961    | 0.30961    |   0.0 |  1.07
Other   |            | 0.03446    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      350464.0 ave      350464 max      350464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350464
Ave neighs/atom = 43.808000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36421.862   -36421.862   -36730.023   -36730.023      298.042      298.042    161742.58    161742.58    177.06745    177.06745 
    4000   -36429.585   -36429.585    -36726.84    -36726.84    287.49429    287.49429    161720.19    161720.19    264.39852    264.39852 
Loop time of 28.7469 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.006 ns/day, 7.985 hours/ns, 34.786 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.353     | 28.353     | 28.353     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051267   | 0.051267   | 0.051267   |   0.0 |  0.18
Output  | 7.49e-05   | 7.49e-05   | 7.49e-05   |   0.0 |  0.00
Modify  | 0.3084     | 0.3084     | 0.3084     |   0.0 |  1.07
Other   |            | 0.03389    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      349490.0 ave      349490 max      349490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349490
Ave neighs/atom = 43.686250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36429.585   -36429.585    -36726.84    -36726.84    287.49429    287.49429    161720.19    161720.19    264.39852    264.39852 
    5000   -36429.812   -36429.812   -36727.237   -36727.237    287.65854    287.65854    161695.52    161695.52    380.94141    380.94141 
Loop time of 29.0551 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.974 ns/day, 8.071 hours/ns, 34.417 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.656     | 28.656     | 28.656     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053133   | 0.053133   | 0.053133   |   0.0 |  0.18
Output  | 4.65e-05   | 4.65e-05   | 4.65e-05   |   0.0 |  0.00
Modify  | 0.3113     | 0.3113     | 0.3113     |   0.0 |  1.07
Other   |            | 0.03456    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      349534.0 ave      349534 max      349534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349534
Ave neighs/atom = 43.691750
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 = 293.448679610047, Press = 16.9159000576098
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36429.812   -36429.812   -36727.237   -36727.237    287.65854    287.65854    161695.52    161695.52    380.94141    380.94141 
    6000   -36424.955   -36424.955   -36733.418   -36733.418    298.33426    298.33426    161646.47    161646.47    681.10261    681.10261 
Loop time of 28.9185 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.988 ns/day, 8.033 hours/ns, 34.580 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.515     | 28.515     | 28.515     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052293   | 0.052293   | 0.052293   |   0.0 |  0.18
Output  | 4.93e-05   | 4.93e-05   | 4.93e-05   |   0.0 |  0.00
Modify  | 0.31695    | 0.31695    | 0.31695    |   0.0 |  1.10
Other   |            | 0.03468    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      349500.0 ave      349500 max      349500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349500
Ave neighs/atom = 43.687500
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 = 292.706346587072, Press = 9.8450743676896
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36424.955   -36424.955   -36733.418   -36733.418    298.33426    298.33426    161646.47    161646.47    681.10261    681.10261 
    7000   -36432.781   -36432.781   -36733.321   -36733.321    290.67097    290.67097    161575.72    161575.72    1011.4858    1011.4858 
Loop time of 28.7991 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.000 ns/day, 8.000 hours/ns, 34.723 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.396     | 28.396     | 28.396     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051438   | 0.051438   | 0.051438   |   0.0 |  0.18
Output  | 4.71e-05   | 4.71e-05   | 4.71e-05   |   0.0 |  0.00
Modify  | 0.31589    | 0.31589    | 0.31589    |   0.0 |  1.10
Other   |            | 0.0359     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      349760.0 ave      349760 max      349760 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349760
Ave neighs/atom = 43.720000
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 = 293.053316036009, Press = 9.14037315794251
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36432.781   -36432.781   -36733.321   -36733.321    290.67097    290.67097    161575.72    161575.72    1011.4858    1011.4858 
    8000   -36424.298   -36424.298   -36726.286   -36726.286    292.07233    292.07233     161651.9     161651.9     682.3657     682.3657 
Loop time of 28.7705 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.003 ns/day, 7.992 hours/ns, 34.758 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.369     | 28.369     | 28.369     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051857   | 0.051857   | 0.051857   |   0.0 |  0.18
Output  | 4.66e-05   | 4.66e-05   | 4.66e-05   |   0.0 |  0.00
Modify  | 0.31519    | 0.31519    | 0.31519    |   0.0 |  1.10
Other   |            | 0.03421    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      350216.0 ave      350216 max      350216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350216
Ave neighs/atom = 43.777000
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 = 293.047663312315, Press = 4.24353712422112
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36424.298   -36424.298   -36726.286   -36726.286    292.07233    292.07233     161651.9     161651.9     682.3657     682.3657 
    9000   -36432.517   -36432.517    -36739.26    -36739.26    296.66988    296.66988    161682.68    161682.68    270.62993    270.62993 
Loop time of 28.7935 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.001 ns/day, 7.998 hours/ns, 34.730 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.391     | 28.391     | 28.391     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052273   | 0.052273   | 0.052273   |   0.0 |  0.18
Output  | 4.72e-05   | 4.72e-05   | 4.72e-05   |   0.0 |  0.00
Modify  | 0.31579    | 0.31579    | 0.31579    |   0.0 |  1.10
Other   |            | 0.03406    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      349126.0 ave      349126 max      349126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349126
Ave neighs/atom = 43.640750
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 = 293.077634235169, Press = 2.14181498237213
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36432.517   -36432.517    -36739.26    -36739.26    296.66988    296.66988    161682.68    161682.68    270.62993    270.62993 
   10000   -36426.909   -36426.909   -36731.626   -36731.626    294.71157    294.71157    161715.01    161715.01    284.48935    284.48935 
Loop time of 28.5643 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.025 ns/day, 7.935 hours/ns, 35.009 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.164     | 28.164     | 28.164     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052216   | 0.052216   | 0.052216   |   0.0 |  0.18
Output  | 4.87e-05   | 4.87e-05   | 4.87e-05   |   0.0 |  0.00
Modify  | 0.31358    | 0.31358    | 0.31358    |   0.0 |  1.10
Other   |            | 0.03423    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      349932.0 ave      349932 max      349932 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349932
Ave neighs/atom = 43.741500
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 = 293.124831870432, Press = 1.24820348575576
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36426.909   -36426.909   -36731.626   -36731.626    294.71157    294.71157    161715.01    161715.01    284.48935    284.48935 
   11000   -36421.824   -36421.824   -36725.811   -36725.811    294.00536    294.00536     161743.5     161743.5    172.68604    172.68604 
Loop time of 28.878 on 1 procs for 1000 steps with 8000 atoms

Performance: 2.992 ns/day, 8.022 hours/ns, 34.628 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.471     | 28.471     | 28.471     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05286    | 0.05286    | 0.05286    |   0.0 |  0.18
Output  | 4.69e-05   | 4.69e-05   | 4.69e-05   |   0.0 |  0.00
Modify  | 0.31935    | 0.31935    | 0.31935    |   0.0 |  1.11
Other   |            | 0.03431    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      349414.0 ave      349414 max      349414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349414
Ave neighs/atom = 43.676750
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 = 293.157750160163, Press = 1.42750165061281
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36421.824   -36421.824   -36725.811   -36725.811    294.00536    294.00536     161743.5     161743.5    172.68604    172.68604 
   12000   -36431.252   -36431.252   -36735.692   -36735.692     294.4429     294.4429    161707.12    161707.12    176.06859    176.06859 
Loop time of 28.1114 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.073 ns/day, 7.809 hours/ns, 35.573 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.717     | 27.717     | 27.717     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05061    | 0.05061    | 0.05061    |   0.0 |  0.18
Output  | 4.68e-05   | 4.68e-05   | 4.68e-05   |   0.0 |  0.00
Modify  | 0.31033    | 0.31033    | 0.31033    |   0.0 |  1.10
Other   |            | 0.0332     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      349054.0 ave      349054 max      349054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349054
Ave neighs/atom = 43.631750
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 = 293.283795157759, Press = 2.57472608845546
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36431.252   -36431.252   -36735.692   -36735.692     294.4429     294.4429    161707.12    161707.12    176.06859    176.06859 
   13000    -36433.48    -36433.48   -36729.873   -36729.873    286.66069    286.66069    161692.96    161692.96    311.37042    311.37042 
Loop time of 27.3995 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.153 ns/day, 7.611 hours/ns, 36.497 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.01      | 27.01      | 27.01      |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050072   | 0.050072   | 0.050072   |   0.0 |  0.18
Output  | 5.35e-05   | 5.35e-05   | 5.35e-05   |   0.0 |  0.00
Modify  | 0.30553    | 0.30553    | 0.30553    |   0.0 |  1.12
Other   |            | 0.03375    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      349770.0 ave      349770 max      349770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349770
Ave neighs/atom = 43.721250
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 = 293.255228725935, Press = 3.21760242492282
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -36433.48    -36433.48   -36729.873   -36729.873    286.66069    286.66069    161692.96    161692.96    311.37042    311.37042 
   14000    -36428.63    -36428.63   -36728.125   -36728.125    289.66047    289.66047    161730.47    161730.47    144.49025    144.49025 
Loop time of 27.9644 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.090 ns/day, 7.768 hours/ns, 35.760 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.568     | 27.568     | 27.568     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050302   | 0.050302   | 0.050302   |   0.0 |  0.18
Output  | 4.73e-05   | 4.73e-05   | 4.73e-05   |   0.0 |  0.00
Modify  | 0.31249    | 0.31249    | 0.31249    |   0.0 |  1.12
Other   |            | 0.03329    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      349366.0 ave      349366 max      349366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349366
Ave neighs/atom = 43.670750
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 = 293.067592845533, Press = 2.22137662556132
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -36428.63    -36428.63   -36728.125   -36728.125    289.66047    289.66047    161730.47    161730.47    144.49025    144.49025 
   15000   -36428.471   -36428.471   -36730.516   -36730.516    292.12733    292.12733    161756.69    161756.69    39.110123    39.110123 
Loop time of 27.6607 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.124 ns/day, 7.684 hours/ns, 36.152 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.272     | 27.272     | 27.272     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05007    | 0.05007    | 0.05007    |   0.0 |  0.18
Output  | 3.81e-05   | 3.81e-05   | 3.81e-05   |   0.0 |  0.00
Modify  | 0.3062     | 0.3062     | 0.3062     |   0.0 |  1.11
Other   |            | 0.03278    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      349066.0 ave      349066 max      349066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349066
Ave neighs/atom = 43.633250
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 = 293.033722978654, Press = 1.01256913188992
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36428.471   -36428.471   -36730.516   -36730.516    292.12733    292.12733    161756.69    161756.69    39.110123    39.110123 
   16000   -36437.779   -36437.779    -36732.73    -36732.73    285.26499    285.26499    161731.34    161731.34    37.093454    37.093454 
Loop time of 24.8346 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.479 ns/day, 6.899 hours/ns, 40.266 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    | 24.474     | 24.474     | 24.474     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045458   | 0.045458   | 0.045458   |   0.0 |  0.18
Output  | 3.81e-05   | 3.81e-05   | 3.81e-05   |   0.0 |  0.00
Modify  | 0.28513    | 0.28513    | 0.28513    |   0.0 |  1.15
Other   |            | 0.03019    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      349094.0 ave      349094 max      349094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349094
Ave neighs/atom = 43.636750
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 = 292.960163109935, Press = 0.703135668126749
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.691 | 4.691 | 4.691 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36437.779   -36437.779    -36732.73    -36732.73    285.26499    285.26499    161731.34    161731.34    37.093454    37.093454 
   17000   -36428.831   -36428.831   -36735.663   -36735.663    296.75683    296.75683    161743.07    161743.07    37.133832    37.133832 
Loop time of 24.722 on 1 procs for 1000 steps with 8000 atoms

Performance: 3.495 ns/day, 6.867 hours/ns, 40.450 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    | 24.363     | 24.363     | 24.363     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044454   | 0.044454   | 0.044454   |   0.0 |  0.18
Output  | 3.72e-05   | 3.72e-05   | 3.72e-05   |   0.0 |  0.00
Modify  | 0.28425    | 0.28425    | 0.28425    |   0.0 |  1.15
Other   |            | 0.03006    |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      349376.0 ave      349376 max      349376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349376
Ave neighs/atom = 43.672000
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
161754.119428128

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0