# 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 3.031088918447495*${_u_distance}
variable latticeconst_converted equal 3.031088918447495*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.03108891844749
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_OhSeolLee_2020_CoV__MO_771146361182_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 27848.1295338222    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1295338222/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1295338222/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 27848.1295338222/(1*1*${_u_distance})
variable      V0_metal equal 27848.1295338222/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 27848.1295338222*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 27848.1295338222 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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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     27848.13     27848.13    2508.8592    2508.8592 
    1000    -10464.44    -10464.44   -10534.802   -10534.802    272.30881    272.30881    27998.192    27998.192    656.46536    656.46536 
Loop time of 61.2307 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.411 ns/day, 17.009 hours/ns, 16.332 timesteps/s
75.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.063     | 61.063     | 61.063     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031219   | 0.031219   | 0.031219   |   0.0 |  0.05
Output  | 5.68e-05   | 5.68e-05   | 5.68e-05   |   0.0 |  0.00
Modify  | 0.1242     | 0.1242     | 0.1242     |   0.0 |  0.20
Other   |            | 0.01204    |            |       |  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    656.46536    656.46536 
    2000    -10466.63    -10466.63   -10535.154   -10535.154    265.19708    265.19708    28035.095    28035.095    -1280.855    -1280.855 
Loop time of 50.0488 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.726 ns/day, 13.902 hours/ns, 19.981 timesteps/s
87.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.903     | 49.903     | 49.903     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028008   | 0.028008   | 0.028008   |   0.0 |  0.06
Output  | 3.96e-05   | 3.96e-05   | 3.96e-05   |   0.0 |  0.00
Modify  | 0.10527    | 0.10527    | 0.10527    |   0.0 |  0.21
Other   |            | 0.01212    |            |       |  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:      199580.0 ave      199580 max      199580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 199580
Ave neighs/atom = 99.790000
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    -1280.855    -1280.855 
    3000   -10466.758   -10466.758   -10531.123   -10531.123    249.10014    249.10014    28037.885    28037.885   -1088.5494   -1088.5494 
Loop time of 46.7322 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.849 ns/day, 12.981 hours/ns, 21.399 timesteps/s
93.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.605     | 46.605     | 46.605     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027725   | 0.027725   | 0.027725   |   0.0 |  0.06
Output  | 5.8e-05    | 5.8e-05    | 5.8e-05    |   0.0 |  0.00
Modify  | 0.087578   | 0.087578   | 0.087578   |   0.0 |  0.19
Other   |            | 0.01193    |            |       |  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:      199178.0 ave      199178 max      199178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 199178
Ave neighs/atom = 99.589000
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   -1088.5494   -1088.5494 
    4000   -10465.485   -10465.485   -10531.148   -10531.148    254.12398    254.12398    28025.332    28025.332   -650.60786   -650.60786 
Loop time of 49.1735 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.757 ns/day, 13.659 hours/ns, 20.336 timesteps/s
88.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.046     | 49.046     | 49.046     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027467   | 0.027467   | 0.027467   |   0.0 |  0.06
Output  | 4.71e-05   | 4.71e-05   | 4.71e-05   |   0.0 |  0.00
Modify  | 0.087663   | 0.087663   | 0.087663   |   0.0 |  0.18
Other   |            | 0.01207    |            |       |  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:      198822.0 ave      198822 max      198822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 198822
Ave neighs/atom = 99.411000
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   -650.60786   -650.60786 
    5000   -10466.717   -10466.717   -10528.967   -10528.967    240.91713    240.91713    27989.646    27989.646     1456.519     1456.519 
Loop time of 70.0778 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.233 ns/day, 19.466 hours/ns, 14.270 timesteps/s
62.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.945     | 69.945     | 69.945     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.028333   | 0.028333   | 0.028333   |   0.0 |  0.04
Output  | 3.11e-05   | 3.11e-05   | 3.11e-05   |   0.0 |  0.00
Modify  | 0.092966   | 0.092966   | 0.092966   |   0.0 |  0.13
Other   |            | 0.01174    |            |       |  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:      198812.0 ave      198812 max      198812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 198812
Ave neighs/atom = 99.406000
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 = 252.962016772371, Press = 98.2269068078424
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     1456.519     1456.519 
    6000   -10464.945   -10464.945   -10531.174   -10531.174    256.31209    256.31209    27984.671    27984.671    1492.6204    1492.6204 
Loop time of 85.6816 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.008 ns/day, 23.800 hours/ns, 11.671 timesteps/s
51.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.501     | 85.501     | 85.501     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036632   | 0.036632   | 0.036632   |   0.0 |  0.04
Output  | 2.92e-05   | 2.92e-05   | 2.92e-05   |   0.0 |  0.00
Modify  | 0.11212    | 0.11212    | 0.11212    |   0.0 |  0.13
Other   |            | 0.03164    |            |       |  0.04

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:      199420.0 ave      199420 max      199420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 199420
Ave neighs/atom = 99.710000
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 = 252.913387012393, Press = -27.2417518415671
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    1492.6204    1492.6204 
    7000   -10466.922   -10466.922   -10532.012   -10532.012    251.90783    251.90783    28015.579    28015.579   -233.13108   -233.13108 
Loop time of 83.0162 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.041 ns/day, 23.060 hours/ns, 12.046 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.744     | 82.744     | 82.744     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047285   | 0.047285   | 0.047285   |   0.0 |  0.06
Output  | 2.94e-05   | 2.94e-05   | 2.94e-05   |   0.0 |  0.00
Modify  | 0.21304    | 0.21304    | 0.21304    |   0.0 |  0.26
Other   |            | 0.01175    |            |       |  0.01

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:      199746.0 ave      199746 max      199746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 199746
Ave neighs/atom = 99.873000
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 = 253.864335696206, Press = -36.6132242021542
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    251.90783    251.90783    28015.579    28015.579   -233.13108   -233.13108 
    8000   -10464.972   -10464.972   -10532.807   -10532.807    262.52701    262.52701    28076.321    28076.321   -3411.4896   -3411.4896 
Loop time of 81.9046 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.055 ns/day, 22.751 hours/ns, 12.209 timesteps/s
53.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.742     | 81.742     | 81.742     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026247   | 0.026247   | 0.026247   |   0.0 |  0.03
Output  | 3.03e-05   | 3.03e-05   | 3.03e-05   |   0.0 |  0.00
Modify  | 0.11085    | 0.11085    | 0.11085    |   0.0 |  0.14
Other   |            | 0.02536    |            |       |  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:      199184.0 ave      199184 max      199184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 199184
Ave neighs/atom = 99.592000
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 = 254.144012805307, Press = -13.5638027192294
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    262.52701    262.52701    28076.321    28076.321   -3411.4896   -3411.4896 
    9000   -10465.883   -10465.883   -10532.364   -10532.364    257.28729    257.28729    28037.023    28037.023   -1259.7211   -1259.7211 
Loop time of 80.2833 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.076 ns/day, 22.301 hours/ns, 12.456 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.045     | 80.045     | 80.045     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03727    | 0.03727    | 0.03727    |   0.0 |  0.05
Output  | 3.06e-05   | 3.06e-05   | 3.06e-05   |   0.0 |  0.00
Modify  | 0.18975    | 0.18975    | 0.18975    |   0.0 |  0.24
Other   |            | 0.01142    |            |       |  0.01

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:      198204.0 ave      198204 max      198204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 198204
Ave neighs/atom = 99.102000
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 = 253.38989251503, Press = 1.64050339963956
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    257.28729    257.28729    28037.023    28037.023   -1259.7211   -1259.7211 
   10000   -10467.734   -10467.734   -10531.613   -10531.613    247.21526    247.21526    28010.627    28010.627    227.88149    227.88149 
Loop time of 84.8587 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.018 ns/day, 23.572 hours/ns, 11.784 timesteps/s
51.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.549     | 84.549     | 84.549     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026404   | 0.026404   | 0.026404   |   0.0 |  0.03
Output  | 2.41e-05   | 2.41e-05   | 2.41e-05   |   0.0 |  0.00
Modify  | 0.2718     | 0.2718     | 0.2718     |   0.0 |  0.32
Other   |            | 0.01144    |            |       |  0.01

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:      198814.0 ave      198814 max      198814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 198814
Ave neighs/atom = 99.407000
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 = 253.160264117463, Press = 3.02943870703224
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    247.21526    247.21526    28010.627    28010.627    227.88149    227.88149 
   11000   -10463.281   -10463.281   -10528.948   -10528.948    254.13819    254.13819    28001.598    28001.598    878.33208    878.33208 
Loop time of 81.285 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.063 ns/day, 22.579 hours/ns, 12.302 timesteps/s
54.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.056     | 81.056     | 81.056     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046179   | 0.046179   | 0.046179   |   0.0 |  0.06
Output  | 4.67e-05   | 4.67e-05   | 4.67e-05   |   0.0 |  0.00
Modify  | 0.15129    | 0.15129    | 0.15129    |   0.0 |  0.19
Other   |            | 0.03162    |            |       |  0.04

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:      199202.0 ave      199202 max      199202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 199202
Ave neighs/atom = 99.601000
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 = 252.923591886039, Press = 0.342189192438074
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   -10463.281   -10463.281   -10528.948   -10528.948    254.13819    254.13819    28001.598    28001.598    878.33208    878.33208 
   12000   -10467.648   -10467.648   -10531.525   -10531.525    247.21226    247.21226    27983.185    27983.185    1485.3876    1485.3876 
Loop time of 83.9276 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.029 ns/day, 23.313 hours/ns, 11.915 timesteps/s
52.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.626     | 83.626     | 83.626     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10681    | 0.10681    | 0.10681    |   0.0 |  0.13
Output  | 2.5e-05    | 2.5e-05    | 2.5e-05    |   0.0 |  0.00
Modify  | 0.16259    | 0.16259    | 0.16259    |   0.0 |  0.19
Other   |            | 0.0317     |            |       |  0.04

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:      199008.0 ave      199008 max      199008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 199008
Ave neighs/atom = 99.504000
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 = 253.239380829421, Press = -4.12722383465629
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   -10467.648   -10467.648   -10531.525   -10531.525    247.21226    247.21226    27983.185    27983.185    1485.3876    1485.3876 
   13000   -10462.982   -10462.982   -10532.717   -10532.717    269.88126    269.88126    28020.925    28020.925   -229.35346   -229.35346 
Loop time of 85.1512 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.015 ns/day, 23.653 hours/ns, 11.744 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.847     | 84.847     | 84.847     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046184   | 0.046184   | 0.046184   |   0.0 |  0.05
Output  | 3.18e-05   | 3.18e-05   | 3.18e-05   |   0.0 |  0.00
Modify  | 0.24678    | 0.24678    | 0.24678    |   0.0 |  0.29
Other   |            | 0.01141    |            |       |  0.01

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:      199750.0 ave      199750 max      199750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 199750
Ave neighs/atom = 99.875000
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 = 253.44048896451, Press = -11.3039460881533
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   -10462.982   -10462.982   -10532.717   -10532.717    269.88126    269.88126    28020.925    28020.925   -229.35346   -229.35346 
   14000   -10467.981   -10467.981   -10533.549   -10533.549    253.75634    253.75634    28053.008    28053.008   -2296.0111   -2296.0111 
Loop time of 79.8832 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.082 ns/day, 22.190 hours/ns, 12.518 timesteps/s
55.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.726     | 79.726     | 79.726     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046782   | 0.046782   | 0.046782   |   0.0 |  0.06
Output  | 6.51e-05   | 6.51e-05   | 6.51e-05   |   0.0 |  0.00
Modify  | 0.098459   | 0.098459   | 0.098459   |   0.0 |  0.12
Other   |            | 0.01158    |            |       |  0.01

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:      199222.0 ave      199222 max      199222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 199222
Ave neighs/atom = 99.611000
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 = 253.515652935329, Press = -4.82292839431192
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   -10467.981   -10467.981   -10533.549   -10533.549    253.75634    253.75634    28053.008    28053.008   -2296.0111   -2296.0111 
   15000    -10465.48    -10465.48   -10532.208   -10532.208     258.2411     258.2411    28040.379    28040.379   -1475.2171   -1475.2171 
Loop time of 80.8453 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.069 ns/day, 22.457 hours/ns, 12.369 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.606     | 80.606     | 80.606     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.029225   | 0.029225   | 0.029225   |   0.0 |  0.04
Output  | 2.94e-05   | 2.94e-05   | 2.94e-05   |   0.0 |  0.00
Modify  | 0.1582     | 0.1582     | 0.1582     |   0.0 |  0.20
Other   |            | 0.05165    |            |       |  0.06

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:      198600.0 ave      198600 max      198600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 198600
Ave neighs/atom = 99.300000
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 = 253.489350626352, Press = 1.07519072392488
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    -10465.48    -10465.48   -10532.208   -10532.208     258.2411     258.2411    28040.379    28040.379   -1475.2171   -1475.2171 
   16000   -10469.372   -10469.372   -10535.362   -10535.362    255.38902    255.38902    28010.842    28010.842   -89.284094   -89.284094 
Loop time of 80.4938 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.073 ns/day, 22.359 hours/ns, 12.423 timesteps/s
54.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.184     | 80.184     | 80.184     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046598   | 0.046598   | 0.046598   |   0.0 |  0.06
Output  | 3.45e-05   | 3.45e-05   | 3.45e-05   |   0.0 |  0.00
Modify  | 0.25164    | 0.25164    | 0.25164    |   0.0 |  0.31
Other   |            | 0.01161    |            |       |  0.01

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:      198778.0 ave      198778 max      198778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 198778
Ave neighs/atom = 99.389000
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 = 253.191220143789, Press = 2.36246011130347
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   -10469.372   -10469.372   -10535.362   -10535.362    255.38902    255.38902    28010.842    28010.842   -89.284094   -89.284094 
   17000   -10465.137   -10465.137   -10531.441   -10531.441    256.60594    256.60594    28004.088    28004.088    397.79526    397.79526 
Loop time of 69.6505 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.240 ns/day, 19.347 hours/ns, 14.357 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.501     | 69.501     | 69.501     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026529   | 0.026529   | 0.026529   |   0.0 |  0.04
Output  | 2.97e-05   | 2.97e-05   | 2.97e-05   |   0.0 |  0.00
Modify  | 0.091523   | 0.091523   | 0.091523   |   0.0 |  0.13
Other   |            | 0.03161    |            |       |  0.05

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:      199520.0 ave      199520 max      199520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 199520
Ave neighs/atom = 99.760000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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
28013.6605335583

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0