# 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 2.999911956489086*${_u_distance}
variable latticeconst_converted equal 2.999911956489086*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.99991195648909
Lattice spacing in x,y,z = 2.9999120 2.9999120 2.9999120
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 (29.999120 29.999120 29.999120)
  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_MaiselKoZhang_2017_VNiTi__MO_744610363128_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 26997.6228949697    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 26997.6228949697/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 26997.6228949697/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 26997.6228949697/(1*1*${_u_distance})
variable      V0_metal equal 26997.6228949697/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 26997.6228949697*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 26997.6228949697 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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   -10529.421   -10529.421       -10600       -10600       273.15       273.15    26997.623    26997.623    2792.3892    2792.3892 
    1000   -10459.471   -10459.471   -10526.806   -10526.806    260.59111    260.59111    27202.041    27202.041   -2079.9167   -2079.9167 
Loop time of 68.4579 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.262 ns/day, 19.016 hours/ns, 14.608 timesteps/s
79.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.314     | 68.314     | 68.314     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025986   | 0.025986   | 0.025986   |   0.0 |  0.04
Output  | 3.51e-05   | 3.51e-05   | 3.51e-05   |   0.0 |  0.00
Modify  | 0.1063     | 0.1063     | 0.1063     |   0.0 |  0.16
Other   |            | 0.01196    |            |       |  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   -10459.471   -10459.471   -10526.806   -10526.806    260.59111    260.59111    27202.041    27202.041   -2079.9167   -2079.9167 
    2000   -10457.906   -10457.906   -10523.989   -10523.989    255.74833    255.74833    27135.218    27135.218    1739.8519    1739.8519 
Loop time of 69.0233 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.252 ns/day, 19.173 hours/ns, 14.488 timesteps/s
79.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.842     | 68.842     | 68.842     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048744   | 0.048744   | 0.048744   |   0.0 |  0.07
Output  | 5.04e-05   | 5.04e-05   | 5.04e-05   |   0.0 |  0.00
Modify  | 0.099673   | 0.099673   | 0.099673   |   0.0 |  0.14
Other   |            | 0.03262    |            |       |  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:      223878.0 ave      223878 max      223878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223878
Ave neighs/atom = 111.93900
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   -10457.906   -10457.906   -10523.989   -10523.989    255.74833    255.74833    27135.218    27135.218    1739.8519    1739.8519 
    3000   -10460.879   -10460.879   -10534.664   -10534.664    285.55445    285.55445    27194.621    27194.621   -2176.0285   -2176.0285 
Loop time of 67.9538 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.271 ns/day, 18.876 hours/ns, 14.716 timesteps/s
80.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.829     | 67.829     | 67.829     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026412   | 0.026412   | 0.026412   |   0.0 |  0.04
Output  | 4.34e-05   | 4.34e-05   | 4.34e-05   |   0.0 |  0.00
Modify  | 0.086165   | 0.086165   | 0.086165   |   0.0 |  0.13
Other   |            | 0.0118     |            |       |  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:      223840.0 ave      223840 max      223840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223840
Ave neighs/atom = 111.92000
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   -10460.879   -10460.879   -10534.664   -10534.664    285.55445    285.55445    27194.621    27194.621   -2176.0285   -2176.0285 
    4000   -10457.278   -10457.278   -10530.888   -10530.888    284.87649    284.87649    27139.773    27139.773    1487.3441    1487.3441 
Loop time of 69.5582 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.242 ns/day, 19.322 hours/ns, 14.376 timesteps/s
78.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.411     | 69.411     | 69.411     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027315   | 0.027315   | 0.027315   |   0.0 |  0.04
Output  | 4.3e-05    | 4.3e-05    | 4.3e-05    |   0.0 |  0.00
Modify  | 0.10762    | 0.10762    | 0.10762    |   0.0 |  0.15
Other   |            | 0.01172    |            |       |  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:      223920.0 ave      223920 max      223920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223920
Ave neighs/atom = 111.96000
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   -10457.278   -10457.278   -10530.888   -10530.888    284.87649    284.87649    27139.773    27139.773    1487.3441    1487.3441 
    5000   -10461.059   -10461.059    -10532.98    -10532.98    278.34461    278.34461    27209.673    27209.673   -3047.1202   -3047.1202 
Loop time of 66.9057 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.291 ns/day, 18.585 hours/ns, 14.946 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    | 66.78      | 66.78      | 66.78      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027158   | 0.027158   | 0.027158   |   0.0 |  0.04
Output  | 3.12e-05   | 3.12e-05   | 3.12e-05   |   0.0 |  0.00
Modify  | 0.086989   | 0.086989   | 0.086989   |   0.0 |  0.13
Other   |            | 0.01184    |            |       |  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:      223934.0 ave      223934 max      223934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223934
Ave neighs/atom = 111.96700
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 = 271.126074931987, Press = -221.810250902391
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   -10461.059   -10461.059    -10532.98    -10532.98    278.34461    278.34461    27209.673    27209.673   -3047.1202   -3047.1202 
    6000   -10456.987   -10456.987   -10529.404   -10529.404     280.2612     280.2612    27112.318    27112.318    3220.2641    3220.2641 
Loop time of 68.5242 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.261 ns/day, 19.035 hours/ns, 14.593 timesteps/s
79.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.376     | 68.376     | 68.376     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026057   | 0.026057   | 0.026057   |   0.0 |  0.04
Output  | 3.36e-05   | 3.36e-05   | 3.36e-05   |   0.0 |  0.00
Modify  | 0.11047    | 0.11047    | 0.11047    |   0.0 |  0.16
Other   |            | 0.01175    |            |       |  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:      223904.0 ave      223904 max      223904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223904
Ave neighs/atom = 111.95200
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 = 273.548250779914, Press = 81.9419343223683
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   -10456.987   -10456.987   -10529.404   -10529.404     280.2612     280.2612    27112.318    27112.318    3220.2641    3220.2641 
    7000   -10460.025   -10460.025   -10527.326   -10527.326    260.45979    260.45979    27182.887    27182.887   -973.61059   -973.61059 
Loop time of 66.78 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.294 ns/day, 18.550 hours/ns, 14.975 timesteps/s
81.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 66.592     | 66.592     | 66.592     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045912   | 0.045912   | 0.045912   |   0.0 |  0.07
Output  | 3.2e-05    | 3.2e-05    | 3.2e-05    |   0.0 |  0.00
Modify  | 0.13023    | 0.13023    | 0.13023    |   0.0 |  0.20
Other   |            | 0.01168    |            |       |  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:      223918.0 ave      223918 max      223918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223918
Ave neighs/atom = 111.95900
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 = 273.945614806414, Press = -4.83093817762254
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   -10460.025   -10460.025   -10527.326   -10527.326    260.45979    260.45979    27182.887    27182.887   -973.61059   -973.61059 
    8000   -10456.913   -10456.913   -10528.397   -10528.397    276.65284    276.65284     27158.85     27158.85    379.52405    379.52405 
Loop time of 67.6386 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.277 ns/day, 18.788 hours/ns, 14.784 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.51      | 67.51      | 67.51      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026829   | 0.026829   | 0.026829   |   0.0 |  0.04
Output  | 3.06e-05   | 3.06e-05   | 3.06e-05   |   0.0 |  0.00
Modify  | 0.090322   | 0.090322   | 0.090322   |   0.0 |  0.13
Other   |            | 0.01183    |            |       |  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:      223862.0 ave      223862 max      223862 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223862
Ave neighs/atom = 111.93100
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 = 274.184788488271, Press = 15.0684032065322
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   -10456.913   -10456.913   -10528.397   -10528.397    276.65284    276.65284     27158.85     27158.85    379.52405    379.52405 
    9000   -10460.875   -10460.875   -10530.522   -10530.522    269.54135    269.54135    27170.772    27170.772   -484.45417   -484.45417 
Loop time of 69.5702 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.242 ns/day, 19.325 hours/ns, 14.374 timesteps/s
79.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.422     | 69.422     | 69.422     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026118   | 0.026118   | 0.026118   |   0.0 |  0.04
Output  | 4.06e-05   | 4.06e-05   | 4.06e-05   |   0.0 |  0.00
Modify  | 0.090654   | 0.090654   | 0.090654   |   0.0 |  0.13
Other   |            | 0.03169    |            |       |  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:      223906.0 ave      223906 max      223906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223906
Ave neighs/atom = 111.95300
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 = 273.924667611126, Press = -2.42498005149979
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   -10460.875   -10460.875   -10530.522   -10530.522    269.54135    269.54135    27170.772    27170.772   -484.45417   -484.45417 
   10000   -10456.995   -10456.995   -10529.856   -10529.856    281.97789    281.97789    27154.844    27154.844    591.90986    591.90986 
Loop time of 68.2226 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.266 ns/day, 18.951 hours/ns, 14.658 timesteps/s
79.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 67.994     | 67.994     | 67.994     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046169   | 0.046169   | 0.046169   |   0.0 |  0.07
Output  | 2.44e-05   | 2.44e-05   | 2.44e-05   |   0.0 |  0.00
Modify  | 0.15031    | 0.15031    | 0.15031    |   0.0 |  0.22
Other   |            | 0.03178    |            |       |  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:      223884.0 ave      223884 max      223884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223884
Ave neighs/atom = 111.94200
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 = 273.996077555078, Press = 14.9921558921233
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   -10456.995   -10456.995   -10529.856   -10529.856    281.97789    281.97789    27154.844    27154.844    591.90986    591.90986 
   11000    -10461.53    -10461.53   -10531.031   -10531.031    268.97747    268.97747    27180.073    27180.073   -1086.7232   -1086.7232 
Loop time of 68.4623 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.262 ns/day, 19.017 hours/ns, 14.607 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    | 68.294     | 68.294     | 68.294     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02606    | 0.02606    | 0.02606    |   0.0 |  0.04
Output  | 3.15e-05   | 3.15e-05   | 3.15e-05   |   0.0 |  0.00
Modify  | 0.13076    | 0.13076    | 0.13076    |   0.0 |  0.19
Other   |            | 0.01182    |            |       |  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:      223926.0 ave      223926 max      223926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223926
Ave neighs/atom = 111.96300
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 = 273.90852150122, Press = -12.2504413060487
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    -10461.53    -10461.53   -10531.031   -10531.031    268.97747    268.97747    27180.073    27180.073   -1086.7232   -1086.7232 
   12000   -10458.689   -10458.689   -10530.411   -10530.411    277.57276    277.57276    27152.085    27152.085    708.26009    708.26009 
Loop time of 68.7915 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.256 ns/day, 19.109 hours/ns, 14.537 timesteps/s
79.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.661     | 68.661     | 68.661     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025992   | 0.025992   | 0.025992   |   0.0 |  0.04
Output  | 3.05e-05   | 3.05e-05   | 3.05e-05   |   0.0 |  0.00
Modify  | 0.092768   | 0.092768   | 0.092768   |   0.0 |  0.13
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:      223914.0 ave      223914 max      223914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223914
Ave neighs/atom = 111.95700
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 = 273.390316009771, Press = 12.7383863318277
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   -10458.689   -10458.689   -10530.411   -10530.411    277.57276    277.57276    27152.085    27152.085    708.26009    708.26009 
   13000   -10459.459   -10459.459   -10529.481   -10529.481    270.99172    270.99172    27166.718    27166.718   -271.29546   -271.29546 
Loop time of 68.914 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.254 ns/day, 19.143 hours/ns, 14.511 timesteps/s
79.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.763     | 68.763     | 68.763     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02733    | 0.02733    | 0.02733    |   0.0 |  0.04
Output  | 3.14e-05   | 3.14e-05   | 3.14e-05   |   0.0 |  0.00
Modify  | 0.091418   | 0.091418   | 0.091418   |   0.0 |  0.13
Other   |            | 0.03191    |            |       |  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:      223914.0 ave      223914 max      223914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 223914
Ave neighs/atom = 111.95700
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
27164.0776663438

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0