# 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 3.031088910996914*${_u_distance}
variable latticeconst_converted equal 3.031088910996914*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.03108891099691
Lattice spacing in x,y,z = 3.0310889 3.0310889 3.0310889
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 (30.310889 30.310889 30.310889)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 50.9415*${_u_mass}
variable mass_converted equal 50.9415*1

kim_interactions V
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_ShimKoKim_2013_AlVH__MO_344724145339_000
pair_coeff * * V
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 50.9415

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 27848.1293284656    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1293284656/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1293284656/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1293284656/(1*1*${_u_distance})
variable      V0_metal equal 27848.1293284656/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 27848.1293284656*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 27848.1293284656 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 = 9 9 9
  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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -10534.588   -10534.588       -10600       -10600       253.15       253.15    27848.129    27848.129    2508.8706    2508.8706 
    1000    -10464.44    -10464.44   -10534.802   -10534.802    272.30881    272.30881    27998.192    27998.192    656.46626    656.46626 
Loop time of 60.6186 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.425 ns/day, 16.839 hours/ns, 16.497 timesteps/s
81.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.474     | 60.474     | 60.474     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046323   | 0.046323   | 0.046323   |   0.0 |  0.08
Output  | 3.98e-05   | 3.98e-05   | 3.98e-05   |   0.0 |  0.00
Modify  | 0.08645    | 0.08645    | 0.08645    |   0.0 |  0.14
Other   |            | 0.01134    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      224000.0 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112.00000
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -10464.44    -10464.44   -10534.802   -10534.802    272.30881    272.30881    27998.192    27998.192    656.46626    656.46626 
    2000    -10466.63    -10466.63   -10535.154   -10535.154    265.19708    265.19708    28035.095    28035.095   -1280.8552   -1280.8552 
Loop time of 63.977 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.350 ns/day, 17.771 hours/ns, 15.631 timesteps/s
78.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.794     | 63.794     | 63.794     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046286   | 0.046286   | 0.046286   |   0.0 |  0.07
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.12511    | 0.12511    | 0.12511    |   0.0 |  0.20
Other   |            | 0.01123    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      223126.0 ave      223126 max      223126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223126
Ave neighs/atom = 111.56300
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -10466.63    -10466.63   -10535.154   -10535.154    265.19708    265.19708    28035.095    28035.095   -1280.8552   -1280.8552 
    3000   -10466.758   -10466.758   -10531.123   -10531.123    249.10014    249.10014    28037.885    28037.885   -1088.5479   -1088.5479 
Loop time of 65.5332 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.318 ns/day, 18.204 hours/ns, 15.259 timesteps/s
76.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.354     | 65.354     | 65.354     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076566   | 0.076566   | 0.076566   |   0.0 |  0.12
Output  | 4.28e-05   | 4.28e-05   | 4.28e-05   |   0.0 |  0.00
Modify  | 0.085674   | 0.085674   | 0.085674   |   0.0 |  0.13
Other   |            | 0.01656    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      222920.0 ave      222920 max      222920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222920
Ave neighs/atom = 111.46000
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -10466.758   -10466.758   -10531.123   -10531.123    249.10014    249.10014    28037.885    28037.885   -1088.5479   -1088.5479 
    4000   -10465.485   -10465.485   -10531.148   -10531.148    254.12398    254.12398    28025.332    28025.332   -650.60764   -650.60764 
Loop time of 62.4379 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.384 ns/day, 17.344 hours/ns, 16.016 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    | 62.313     | 62.313     | 62.313     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026419   | 0.026419   | 0.026419   |   0.0 |  0.04
Output  | 4.65e-05   | 4.65e-05   | 4.65e-05   |   0.0 |  0.00
Modify  | 0.086873   | 0.086873   | 0.086873   |   0.0 |  0.14
Other   |            | 0.01132    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      222728.0 ave      222728 max      222728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222728
Ave neighs/atom = 111.36400
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) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -10465.485   -10465.485   -10531.148   -10531.148    254.12398    254.12398    28025.332    28025.332   -650.60764   -650.60764 
    5000   -10466.717   -10466.717   -10528.967   -10528.967    240.91713    240.91713    27989.646    27989.646    1456.5159    1456.5159 
Loop time of 62.2032 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.389 ns/day, 17.279 hours/ns, 16.076 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.048     | 62.048     | 62.048     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031501   | 0.031501   | 0.031501   |   0.0 |  0.05
Output  | 3.19e-05   | 3.19e-05   | 3.19e-05   |   0.0 |  0.00
Modify  | 0.11277    | 0.11277    | 0.11277    |   0.0 |  0.18
Other   |            | 0.01131    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      222814.0 ave      222814 max      222814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222814
Ave neighs/atom = 111.40700
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 = 252.9620170354, Press = 98.2267793172023
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -10466.717   -10466.717   -10528.967   -10528.967    240.91713    240.91713    27989.646    27989.646    1456.5159    1456.5159 
    6000   -10464.945   -10464.945   -10531.174   -10531.174    256.31209    256.31209    27984.671    27984.671    1492.6191    1492.6191 
Loop time of 62.3022 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.387 ns/day, 17.306 hours/ns, 16.051 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    | 62.132     | 62.132     | 62.132     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067172   | 0.067172   | 0.067172   |   0.0 |  0.11
Output  | 2.41e-05   | 2.41e-05   | 2.41e-05   |   0.0 |  0.00
Modify  | 0.091294   | 0.091294   | 0.091294   |   0.0 |  0.15
Other   |            | 0.01127    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      222658.0 ave      222658 max      222658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222658
Ave neighs/atom = 111.32900
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 = 252.913386914458, Press = -27.2417060322507
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -10464.945   -10464.945   -10531.174   -10531.174    256.31209    256.31209    27984.671    27984.671    1492.6191    1492.6191 
    7000   -10466.922   -10466.922   -10532.012   -10532.012    251.90784    251.90784    28015.579    28015.579   -233.13085   -233.13085 
Loop time of 62.1751 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.390 ns/day, 17.271 hours/ns, 16.084 timesteps/s
80.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.026     | 62.026     | 62.026     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046171   | 0.046171   | 0.046171   |   0.0 |  0.07
Output  | 3.16e-05   | 3.16e-05   | 3.16e-05   |   0.0 |  0.00
Modify  | 0.091824   | 0.091824   | 0.091824   |   0.0 |  0.15
Other   |            | 0.0113     |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      222782.0 ave      222782 max      222782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222782
Ave neighs/atom = 111.39100
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 = 253.864335387862, Press = -36.6133071904985
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -10466.922   -10466.922   -10532.012   -10532.012    251.90784    251.90784    28015.579    28015.579   -233.13085   -233.13085 
    8000   -10464.972   -10464.972   -10532.807   -10532.807    262.52703    262.52703    28076.321    28076.321   -3411.4905   -3411.4905 
Loop time of 62.3732 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.385 ns/day, 17.326 hours/ns, 16.033 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    | 62.175     | 62.175     | 62.175     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026217   | 0.026217   | 0.026217   |   0.0 |  0.04
Output  | 3.17e-05   | 3.17e-05   | 3.17e-05   |   0.0 |  0.00
Modify  | 0.16056    | 0.16056    | 0.16056    |   0.0 |  0.26
Other   |            | 0.01138    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      222910.0 ave      222910 max      222910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222910
Ave neighs/atom = 111.45500
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 = 254.144012956303, Press = -13.5637982936052
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -10464.972   -10464.972   -10532.807   -10532.807    262.52703    262.52703    28076.321    28076.321   -3411.4905   -3411.4905 
    9000   -10465.883   -10465.883   -10532.364   -10532.364    257.28734    257.28734    28037.023    28037.023   -1259.7193   -1259.7193 
Loop time of 63.7837 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.355 ns/day, 17.718 hours/ns, 15.678 timesteps/s
78.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 63.652     | 63.652     | 63.652     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02916    | 0.02916    | 0.02916    |   0.0 |  0.05
Output  | 2.87e-05   | 2.87e-05   | 2.87e-05   |   0.0 |  0.00
Modify  | 0.090905   | 0.090905   | 0.090905   |   0.0 |  0.14
Other   |            | 0.01129    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      222752.0 ave      222752 max      222752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222752
Ave neighs/atom = 111.37600
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 = 253.389896052726, Press = 1.64049780995169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -10465.883   -10465.883   -10532.364   -10532.364    257.28734    257.28734    28037.023    28037.023   -1259.7193   -1259.7193 
   10000   -10467.734   -10467.734   -10531.613   -10531.613    247.21527    247.21527    28010.627    28010.627    227.87994    227.87994 
Loop time of 58.6182 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.474 ns/day, 16.283 hours/ns, 17.060 timesteps/s
85.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.49      | 58.49      | 58.49      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026226   | 0.026226   | 0.026226   |   0.0 |  0.04
Output  | 3.95e-05   | 3.95e-05   | 3.95e-05   |   0.0 |  0.00
Modify  | 0.09021    | 0.09021    | 0.09021    |   0.0 |  0.15
Other   |            | 0.01123    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      222806.0 ave      222806 max      222806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222806
Ave neighs/atom = 111.40300
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 = 253.160269234897, Press = 3.02945857526437
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -10467.734   -10467.734   -10531.613   -10531.613    247.21527    247.21527    28010.627    28010.627    227.87994    227.87994 
   11000    -10463.28    -10463.28   -10528.947   -10528.947    254.13955    254.13955    28001.602    28001.602    878.21226    878.21226 
Loop time of 64.2138 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.346 ns/day, 17.837 hours/ns, 15.573 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    | 64.054     | 64.054     | 64.054     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027525   | 0.027525   | 0.027525   |   0.0 |  0.04
Output  | 3.09e-05   | 3.09e-05   | 3.09e-05   |   0.0 |  0.00
Modify  | 0.12111    | 0.12111    | 0.12111    |   0.0 |  0.19
Other   |            | 0.01142    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      222798.0 ave      222798 max      222798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222798
Ave neighs/atom = 111.39900
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 = 252.923661344362, Press = 0.342470289773144
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -10463.28    -10463.28   -10528.947   -10528.947    254.13955    254.13955    28001.602    28001.602    878.21226    878.21226 
   12000   -10467.656   -10467.656    -10531.53    -10531.53    247.19935    247.19935    27983.163    27983.163    1486.0235    1486.0235 
Loop time of 64.7677 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.334 ns/day, 17.991 hours/ns, 15.440 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 64.638     | 64.638     | 64.638     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026474   | 0.026474   | 0.026474   |   0.0 |  0.04
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.091728   | 0.091728   | 0.091728   |   0.0 |  0.14
Other   |            | 0.01131    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      222622.0 ave      222622 max      222622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222622
Ave neighs/atom = 111.31100
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 = 253.238815064555, Press = -4.12555554108203
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -10467.656   -10467.656    -10531.53    -10531.53    247.19935    247.19935    27983.163    27983.163    1486.0235    1486.0235 
   13000    -10463.04    -10463.04   -10532.747   -10532.747    269.77177    269.77177    28020.831    28020.831   -228.44048   -228.44048 
Loop time of 61.9265 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.395 ns/day, 17.202 hours/ns, 16.148 timesteps/s
80.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.797     | 61.797     | 61.797     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028019   | 0.028019   | 0.028019   |   0.0 |  0.05
Output  | 3.02e-05   | 3.02e-05   | 3.02e-05   |   0.0 |  0.00
Modify  | 0.090224   | 0.090224   | 0.090224   |   0.0 |  0.15
Other   |            | 0.01138    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      222874.0 ave      222874 max      222874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222874
Ave neighs/atom = 111.43700
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 = 253.440002725584, Press = -11.2966861781035
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -10463.04    -10463.04   -10532.747   -10532.747    269.77177    269.77177    28020.831    28020.831   -228.44048   -228.44048 
   14000   -10467.887   -10467.887   -10533.535   -10533.535    254.06486    254.06486    28052.981    28052.981    -2289.047    -2289.047 
Loop time of 61.548 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.404 ns/day, 17.097 hours/ns, 16.247 timesteps/s
81.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.399     | 61.399     | 61.399     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026501   | 0.026501   | 0.026501   |   0.0 |  0.04
Output  | 3.08e-05   | 3.08e-05   | 3.08e-05   |   0.0 |  0.00
Modify  | 0.11081    | 0.11081    | 0.11081    |   0.0 |  0.18
Other   |            | 0.01124    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      222726.0 ave      222726 max      222726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222726
Ave neighs/atom = 111.36300
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 = 253.510960416942, Press = -4.88922453277485
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -10467.887   -10467.887   -10533.535   -10533.535    254.06486    254.06486    28052.981    28052.981    -2289.047    -2289.047 
   15000   -10465.428   -10465.428   -10532.186   -10532.186    258.36094    258.36094    28040.967    28040.967   -1502.1056   -1502.1056 
Loop time of 59.5534 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.451 ns/day, 16.543 hours/ns, 16.792 timesteps/s
84.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.382     | 59.382     | 59.382     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027268   | 0.027268   | 0.027268   |   0.0 |  0.05
Output  | 2.14e-05   | 2.14e-05   | 2.14e-05   |   0.0 |  0.00
Modify  | 0.13056    | 0.13056    | 0.13056    |   0.0 |  0.22
Other   |            | 0.01387    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      222764.0 ave      222764 max      222764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222764
Ave neighs/atom = 111.38200
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 = 253.469342625035, Press = 0.949201857780552
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -10465.428   -10465.428   -10532.186   -10532.186    258.36094    258.36094    28040.967    28040.967   -1502.1056   -1502.1056 
   16000   -10469.306   -10469.306   -10535.347   -10535.347    255.58474    255.58474    28011.684    28011.684   -130.69205   -130.69205 
Loop time of 61.6141 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.402 ns/day, 17.115 hours/ns, 16.230 timesteps/s
81.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.485     | 61.485     | 61.485     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026562   | 0.026562   | 0.026562   |   0.0 |  0.04
Output  | 3.05e-05   | 3.05e-05   | 3.05e-05   |   0.0 |  0.00
Modify  | 0.090742   | 0.090742   | 0.090742   |   0.0 |  0.15
Other   |            | 0.01151    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      222742.0 ave      222742 max      222742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222742
Ave neighs/atom = 111.37100
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 = 253.183384479016, Press = 2.3641967759081
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -10469.306   -10469.306   -10535.347   -10535.347    255.58474    255.58474    28011.684    28011.684   -130.69205   -130.69205 
   17000   -10464.827   -10464.827   -10531.294   -10531.294    257.23341    257.23341    28004.273    28004.273    409.16977    409.16977 
Loop time of 59.3174 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.457 ns/day, 16.477 hours/ns, 16.858 timesteps/s
84.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.145     | 59.145     | 59.145     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046469   | 0.046469   | 0.046469   |   0.0 |  0.08
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.11485    | 0.11485    | 0.11485    |   0.0 |  0.19
Other   |            | 0.01136    |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 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:      222922.0 ave      222922 max      222922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 222922
Ave neighs/atom = 111.46100
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
28013.6607264796

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0