# 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 4.427487522363663*${_u_distance}
variable latticeconst_converted equal 4.427487522363663*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  4.42748752236366
Lattice spacing in x,y,z = 4.42749 4.42749 4.42749
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (44.2749 44.2749 44.2749)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.00100684 secs

variable mass_converted equal 22.98977*${_u_mass}
variable mass_converted equal 22.98977*1

kim_interactions Na
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Na__MO_707981543254_004
pair_coeff * * Na 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 22.98977

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 86790.4695107517    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 86790.4695107517/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 86790.4695107517/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 86790.4695107517/(1*1*${_u_distance})
variable      V0_metal equal 86790.4695107517/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 86790.4695107517*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 86790.4695107517 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 16.313
  ghost atom cutoff = 16.313
  binsize = 8.1565, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 16.313
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.659 | 6.659 | 6.659 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -1919.9716   -1919.9716   -2000.8867   -2000.8867       313.15       313.15     86790.47     86790.47    995.81067    995.81067 
    1000   -1826.4802   -1826.4802   -1911.5025   -1911.5025    329.04514    329.04514    90644.666    90644.666    150.60685    150.60685 
Loop time of 35.0843 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.463 ns/day, 9.746 hours/ns, 28.503 timesteps/s
79.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.276     | 34.276     | 34.276     |   0.0 | 97.70
Neigh   | 0.5306     | 0.5306     | 0.5306     |   0.0 |  1.51
Comm    | 0.10255    | 0.10255    | 0.10255    |   0.0 |  0.29
Output  | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 |   0.0 |  0.00
Modify  | 0.13942    | 0.13942    | 0.13942    |   0.0 |  0.40
Other   |            | 0.03574    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8636 ave 8636 max 8636 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  785322 ave 785322 max 785322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 785322
Ave neighs/atom = 392.661
Neighbor list builds = 12
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) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -1826.4802   -1826.4802   -1911.5025   -1911.5025    329.04514    329.04514    90644.666    90644.666    150.60685    150.60685 
    2000   -1833.8754   -1833.8754   -1915.7217   -1915.7217    316.75347    316.75347    90339.957    90339.957    203.78273    203.78273 
Loop time of 37.478 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.305 ns/day, 10.411 hours/ns, 26.682 timesteps/s
73.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.543     | 36.543     | 36.543     |   0.0 | 97.50
Neigh   | 0.64343    | 0.64343    | 0.64343    |   0.0 |  1.72
Comm    | 0.087931   | 0.087931   | 0.087931   |   0.0 |  0.23
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.18663    | 0.18663    | 0.18663    |   0.0 |  0.50
Other   |            | 0.0174     |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8707 ave 8707 max 8707 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  790660 ave 790660 max 790660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 790660
Ave neighs/atom = 395.33
Neighbor list builds = 14
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) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -1833.8754   -1833.8754   -1915.7217   -1915.7217    316.75347    316.75347    90339.957    90339.957    203.78273    203.78273 
    3000   -1829.9964   -1829.9964   -1912.3015   -1912.3015    318.52936    318.52936    90682.084    90682.084    84.935654    84.935654 
Loop time of 43.2803 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.996 ns/day, 12.022 hours/ns, 23.105 timesteps/s
62.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.314     | 42.314     | 42.314     |   0.0 | 97.77
Neigh   | 0.65225    | 0.65225    | 0.65225    |   0.0 |  1.51
Comm    | 0.075011   | 0.075011   | 0.075011   |   0.0 |  0.17
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.22217    | 0.22217    | 0.22217    |   0.0 |  0.51
Other   |            | 0.01716    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8638 ave 8638 max 8638 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  786692 ave 786692 max 786692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 786692
Ave neighs/atom = 393.346
Neighbor list builds = 14
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) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -1829.9964   -1829.9964   -1912.3015   -1912.3015    318.52936    318.52936    90682.084    90682.084    84.935654    84.935654 
    4000   -1834.1305   -1834.1305   -1916.4404   -1916.4404    318.54782    318.54782    90383.248    90383.248    171.46923    171.46923 
Loop time of 35.0084 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.468 ns/day, 9.725 hours/ns, 28.565 timesteps/s
78.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.277     | 34.277     | 34.277     |   0.0 | 97.91
Neigh   | 0.4393     | 0.4393     | 0.4393     |   0.0 |  1.25
Comm    | 0.10547    | 0.10547    | 0.10547    |   0.0 |  0.30
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.16918    | 0.16918    | 0.16918    |   0.0 |  0.48
Other   |            | 0.01761    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8688 ave 8688 max 8688 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  789974 ave 789974 max 789974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789974
Ave neighs/atom = 394.987
Neighbor list builds = 13
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) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -1834.1305   -1834.1305   -1916.4404   -1916.4404    318.54782    318.54782    90383.248    90383.248    171.46923    171.46923 
    5000   -1828.9763   -1828.9763   -1911.4734   -1911.4734    319.27246    319.27246    90616.165    90616.165     136.2709     136.2709 
Loop time of 37.4065 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.310 ns/day, 10.391 hours/ns, 26.733 timesteps/s
73.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.563     | 36.563     | 36.563     |   0.0 | 97.75
Neigh   | 0.58445    | 0.58445    | 0.58445    |   0.0 |  1.56
Comm    | 0.078095   | 0.078095   | 0.078095   |   0.0 |  0.21
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.16347    | 0.16347    | 0.16347    |   0.0 |  0.44
Other   |            | 0.01734    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8679 ave 8679 max 8679 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  788114 ave 788114 max 788114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788114
Ave neighs/atom = 394.057
Neighbor list builds = 13
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 = 313.62762706917, Press = 159.043312004218
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -1828.9763   -1828.9763   -1911.4734   -1911.4734    319.27246    319.27246    90616.165    90616.165     136.2709     136.2709 
    6000   -1836.4297   -1836.4297   -1915.4571   -1915.4571    305.84433    305.84433    90230.843    90230.843    227.13681    227.13681 
Loop time of 35.6059 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.427 ns/day, 9.891 hours/ns, 28.085 timesteps/s
76.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.798     | 34.798     | 34.798     |   0.0 | 97.73
Neigh   | 0.50881    | 0.50881    | 0.50881    |   0.0 |  1.43
Comm    | 0.091598   | 0.091598   | 0.091598   |   0.0 |  0.26
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.18976    | 0.18976    | 0.18976    |   0.0 |  0.53
Other   |            | 0.01736    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8703 ave 8703 max 8703 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  792926 ave 792926 max 792926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 792926
Ave neighs/atom = 396.463
Neighbor list builds = 13
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 = 313.010645335371, Press = 21.6183922890388
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -1836.4297   -1836.4297   -1915.4571   -1915.4571    305.84433    305.84433    90230.843    90230.843    227.13681    227.13681 
    7000   -1830.2157   -1830.2157   -1909.6807   -1909.6807    307.53776    307.53776    90608.392    90608.392      130.009      130.009 
Loop time of 38.9947 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.216 ns/day, 10.832 hours/ns, 25.645 timesteps/s
69.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.184     | 38.184     | 38.184     |   0.0 | 97.92
Neigh   | 0.54575    | 0.54575    | 0.54575    |   0.0 |  1.40
Comm    | 0.089533   | 0.089533   | 0.089533   |   0.0 |  0.23
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.15807    | 0.15807    | 0.15807    |   0.0 |  0.41
Other   |            | 0.01731    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8650 ave 8650 max 8650 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  788938 ave 788938 max 788938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 788938
Ave neighs/atom = 394.469
Neighbor list builds = 13
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 = 312.79502153276, Press = 10.0425439531441
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -1830.2157   -1830.2157   -1909.6807   -1909.6807    307.53776    307.53776    90608.392    90608.392      130.009      130.009 
    8000   -1832.3776   -1832.3776   -1913.2085   -1913.2085    312.82403    312.82403    90293.653    90293.653    259.93081    259.93081 
Loop time of 37.8612 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.282 ns/day, 10.517 hours/ns, 26.412 timesteps/s
73.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.883     | 36.883     | 36.883     |   0.0 | 97.42
Neigh   | 0.61878    | 0.61878    | 0.61878    |   0.0 |  1.63
Comm    | 0.097536   | 0.097536   | 0.097536   |   0.0 |  0.26
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.24415    | 0.24415    | 0.24415    |   0.0 |  0.64
Other   |            | 0.01756    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8693 ave 8693 max 8693 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  792190 ave 792190 max 792190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 792190
Ave neighs/atom = 396.095
Neighbor list builds = 14
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 = 312.592625757516, Press = 6.49617577029585
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -1832.3776   -1832.3776   -1913.2085   -1913.2085    312.82403    312.82403    90293.653    90293.653    259.93081    259.93081 
    9000   -1827.7675   -1827.7675   -1910.2336   -1910.2336    319.15253    319.15253    90588.179    90588.179     177.7235     177.7235 
Loop time of 34.8604 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.478 ns/day, 9.683 hours/ns, 28.686 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    | 34.082     | 34.082     | 34.082     |   0.0 | 97.77
Neigh   | 0.50735    | 0.50735    | 0.50735    |   0.0 |  1.46
Comm    | 0.11648    | 0.11648    | 0.11648    |   0.0 |  0.33
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.13714    | 0.13714    | 0.13714    |   0.0 |  0.39
Other   |            | 0.0177     |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8661 ave 8661 max 8661 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  786934 ave 786934 max 786934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 786934
Ave neighs/atom = 393.467
Neighbor list builds = 13
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 = 312.699319103817, Press = 2.36204922683049
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -1827.7675   -1827.7675   -1910.2336   -1910.2336    319.15253    319.15253    90588.179    90588.179     177.7235     177.7235 
   10000   -1833.2143   -1833.2143   -1914.8201   -1914.8201    315.82285    315.82285    90427.033    90427.033    162.25067    162.25067 
Loop time of 39.4288 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.191 ns/day, 10.952 hours/ns, 25.362 timesteps/s
69.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.413     | 38.413     | 38.413     |   0.0 | 97.42
Neigh   | 0.66403    | 0.66403    | 0.66403    |   0.0 |  1.68
Comm    | 0.13299    | 0.13299    | 0.13299    |   0.0 |  0.34
Output  | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 |   0.0 |  0.00
Modify  | 0.20162    | 0.20162    | 0.20162    |   0.0 |  0.51
Other   |            | 0.01748    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8686 ave 8686 max 8686 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  789546 ave 789546 max 789546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 789546
Ave neighs/atom = 394.773
Neighbor list builds = 14
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 = 312.982896958229, Press = 0.576987268750168
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -1833.2143   -1833.2143   -1914.8201   -1914.8201    315.82285    315.82285    90427.033    90427.033    162.25067    162.25067 
   11000   -1831.0921   -1831.0921   -1912.9989   -1912.9989    316.98773    316.98773    90784.614    90784.614    14.877517    14.877517 
Loop time of 35.3232 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.446 ns/day, 9.812 hours/ns, 28.310 timesteps/s
77.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.495     | 34.495     | 34.495     |   0.0 | 97.65
Neigh   | 0.50002    | 0.50002    | 0.50002    |   0.0 |  1.42
Comm    | 0.11496    | 0.11496    | 0.11496    |   0.0 |  0.33
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.19583    | 0.19583    | 0.19583    |   0.0 |  0.55
Other   |            | 0.01763    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8674 ave 8674 max 8674 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  785266 ave 785266 max 785266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 785266
Ave neighs/atom = 392.633
Neighbor list builds = 13
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 = 312.488791212088, Press = 0.475695087652315
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -1831.0921   -1831.0921   -1912.9989   -1912.9989    316.98773    316.98773    90784.614    90784.614    14.877517    14.877517 
   12000   -1831.2953   -1831.2953   -1912.8624   -1912.8624    315.67321    315.67321     91118.01     91118.01   -172.75294   -172.75294 
Loop time of 34.7725 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.485 ns/day, 9.659 hours/ns, 28.758 timesteps/s
79.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.947     | 33.947     | 33.947     |   0.0 | 97.63
Neigh   | 0.55873    | 0.55873    | 0.55873    |   0.0 |  1.61
Comm    | 0.097906   | 0.097906   | 0.097906   |   0.0 |  0.28
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.1508     | 0.1508     | 0.1508     |   0.0 |  0.43
Other   |            | 0.01781    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8696 ave 8696 max 8696 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  785094 ave 785094 max 785094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 785094
Ave neighs/atom = 392.547
Neighbor list builds = 13
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 = 312.553602750424, Press = 2.36387471631213
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -1831.2953   -1831.2953   -1912.8624   -1912.8624    315.67321    315.67321     91118.01     91118.01   -172.75294   -172.75294 
   13000   -1831.2145   -1831.2145   -1913.3265   -1913.3265    317.78181    317.78181    91166.045    91166.045   -185.64199   -185.64199 
Loop time of 35.3479 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.444 ns/day, 9.819 hours/ns, 28.290 timesteps/s
77.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.49      | 34.49      | 34.49      |   0.0 | 97.57
Neigh   | 0.61429    | 0.61429    | 0.61429    |   0.0 |  1.74
Comm    | 0.076111   | 0.076111   | 0.076111   |   0.0 |  0.22
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.1496     | 0.1496     | 0.1496     |   0.0 |  0.42
Other   |            | 0.01759    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8686 ave 8686 max 8686 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  785684 ave 785684 max 785684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 785684
Ave neighs/atom = 392.842
Neighbor list builds = 13
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 = 312.792843164234, Press = 2.94397827266713
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -1831.2145   -1831.2145   -1913.3265   -1913.3265    317.78181    317.78181    91166.045    91166.045   -185.64199   -185.64199 
   14000   -1827.5476   -1827.5476   -1908.7741   -1908.7741    314.35509    314.35509    91247.562    91247.562   -179.22617   -179.22617 
Loop time of 39.2204 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.203 ns/day, 10.895 hours/ns, 25.497 timesteps/s
70.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.319     | 38.319     | 38.319     |   0.0 | 97.70
Neigh   | 0.61984    | 0.61984    | 0.61984    |   0.0 |  1.58
Comm    | 0.12285    | 0.12285    | 0.12285    |   0.0 |  0.31
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.12769    | 0.12769    | 0.12769    |   0.0 |  0.33
Other   |            | 0.03125    |            |       |  0.08

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8661 ave 8661 max 8661 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  783670 ave 783670 max 783670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 783670
Ave neighs/atom = 391.835
Neighbor list builds = 13
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 = 313.164970818251, Press = 2.15635216347096
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -1827.5476   -1827.5476   -1908.7741   -1908.7741    314.35509    314.35509    91247.562    91247.562   -179.22617   -179.22617 
   15000   -1832.4235   -1832.4235   -1915.0216   -1915.0216    319.66307    319.66307    90977.445    90977.445   -123.27398   -123.27398 
Loop time of 33.9053 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.548 ns/day, 9.418 hours/ns, 29.494 timesteps/s
82.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.079     | 33.079     | 33.079     |   0.0 | 97.56
Neigh   | 0.5878     | 0.5878     | 0.5878     |   0.0 |  1.73
Comm    | 0.083336   | 0.083336   | 0.083336   |   0.0 |  0.25
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.13763    | 0.13763    | 0.13763    |   0.0 |  0.41
Other   |            | 0.01762    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8675 ave 8675 max 8675 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  784172 ave 784172 max 784172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 784172
Ave neighs/atom = 392.086
Neighbor list builds = 14
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 = 313.210137912201, Press = 1.57862364421169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -1832.4235   -1832.4235   -1915.0216   -1915.0216    319.66307    319.66307    90977.445    90977.445   -123.27398   -123.27398 
   16000   -1833.6099   -1833.6099     -1913.77     -1913.77    310.22755    310.22755    90754.169    90754.169   -10.133932   -10.133932 
Loop time of 37.2548 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.319 ns/day, 10.349 hours/ns, 26.842 timesteps/s
74.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.505     | 36.505     | 36.505     |   0.0 | 97.99
Neigh   | 0.50167    | 0.50167    | 0.50167    |   0.0 |  1.35
Comm    | 0.09085    | 0.09085    | 0.09085    |   0.0 |  0.24
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.13923    | 0.13923    | 0.13923    |   0.0 |  0.37
Other   |            | 0.01808    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8677 ave 8677 max 8677 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  785928 ave 785928 max 785928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 785928
Ave neighs/atom = 392.964
Neighbor list builds = 14
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 = 313.207005030065, Press = 1.60014290464377
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -1833.6099   -1833.6099     -1913.77     -1913.77    310.22755    310.22755    90754.169    90754.169   -10.133932   -10.133932 
   17000   -1831.7198   -1831.7198   -1912.2473   -1912.2473    311.64991    311.64991    90805.695    90805.695   -13.644611   -13.644611 
Loop time of 40.07 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.156 ns/day, 11.131 hours/ns, 24.956 timesteps/s
68.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.2       | 39.2       | 39.2       |   0.0 | 97.83
Neigh   | 0.54305    | 0.54305    | 0.54305    |   0.0 |  1.36
Comm    | 0.12854    | 0.12854    | 0.12854    |   0.0 |  0.32
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18102    | 0.18102    | 0.18102    |   0.0 |  0.45
Other   |            | 0.01773    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8683 ave 8683 max 8683 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  785234 ave 785234 max 785234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 785234
Ave neighs/atom = 392.617
Neighbor list builds = 13
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
90771.9946729781

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0