# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# 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 3.302531145513058*${_u_distance}
variable latticeconst_converted equal 3.302531145513058*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.30253114551306
Lattice spacing in x,y,z = 3.30253 3.30253 3.30253
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.0253 33.0253 33.0253)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000291109 secs

variable mass_converted equal 180.9479*${_u_mass}
variable mass_converted equal 180.9479*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouJohnsonWadley_2004_Ta__MO_130046220009_005
pair_coeff    * * Ta
mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36019.7559664343    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36019.7559664343/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36019.7559664343/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36019.7559664343/(1*1*${_u_distance})
variable      V0_metal equal 36019.7559664343/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36019.7559664343*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36019.7559664343 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 = 8.39534
  ghost atom cutoff = 8.39534
  binsize = 4.19767, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.39534
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16099.088   -16099.088   -16180.003   -16180.003       313.15       313.15    36019.756    36019.756    2399.4124    2399.4124 
    1000   -16017.247   -16017.247   -16096.312   -16096.312    305.98772    305.98772    36189.228    36189.228   -2162.5101   -2162.5101 
Loop time of 10.381 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.323 ns/day, 2.884 hours/ns, 96.330 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.133     | 10.133     | 10.133     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091189   | 0.091189   | 0.091189   |   0.0 |  0.88
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.14465    | 0.14465    | 0.14465    |   0.0 |  1.39
Other   |            | 0.01185    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 136
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -16017.247   -16017.247   -16096.312   -16096.312    305.98772    305.98772    36189.228    36189.228   -2162.5101   -2162.5101 
    2000   -16014.503   -16014.503   -16098.923   -16098.923     326.7153     326.7153    36219.975    36219.975   -3374.5837   -3374.5837 
Loop time of 9.5408 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.056 ns/day, 2.650 hours/ns, 104.813 timesteps/s
56.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.3138     | 9.3138     | 9.3138     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05079    | 0.05079    | 0.05079    |   0.0 |  0.53
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.16444    | 0.16444    | 0.16444    |   0.0 |  1.72
Other   |            | 0.01177    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5433 ave 5433 max 5433 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:  273266 ave 273266 max 273266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273266
Ave neighs/atom = 136.633
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -16014.503   -16014.503   -16098.923   -16098.923     326.7153     326.7153    36219.975    36219.975   -3374.5837   -3374.5837 
    3000   -16018.131   -16018.131   -16106.936   -16106.936    343.68208    343.68208    36199.222    36199.222    -2632.848    -2632.848 
Loop time of 10.8131 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.990 ns/day, 3.004 hours/ns, 92.481 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.605     | 10.605     | 10.605     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071065   | 0.071065   | 0.071065   |   0.0 |  0.66
Output  | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 |   0.0 |  0.00
Modify  | 0.12467    | 0.12467    | 0.12467    |   0.0 |  1.15
Other   |            | 0.01183    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5439 ave 5439 max 5439 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:  272944 ave 272944 max 272944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272944
Ave neighs/atom = 136.472
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -16018.131   -16018.131   -16106.936   -16106.936    343.68208    343.68208    36199.222    36199.222    -2632.848    -2632.848 
    4000   -16015.207   -16015.207   -16096.597   -16096.597    314.98957    314.98957    36177.797    36177.797   -1065.4388   -1065.4388 
Loop time of 10.7981 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.001 ns/day, 2.999 hours/ns, 92.609 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.551     | 10.551     | 10.551     |   0.0 | 97.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070933   | 0.070933   | 0.070933   |   0.0 |  0.66
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.14384    | 0.14384    | 0.14384    |   0.0 |  1.33
Other   |            | 0.03176    |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5417 ave 5417 max 5417 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:  272796 ave 272796 max 272796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272796
Ave neighs/atom = 136.398
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -16015.207   -16015.207   -16096.597   -16096.597    314.98957    314.98957    36177.797    36177.797   -1065.4388   -1065.4388 
    5000   -16019.406   -16019.406   -16097.704   -16097.704     303.0208     303.0208    36171.135    36171.135   -1218.4677   -1218.4677 
Loop time of 9.95456 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.679 ns/day, 2.765 hours/ns, 100.457 timesteps/s
55.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.7162     | 9.7162     | 9.7162     |   0.0 | 97.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051255   | 0.051255   | 0.051255   |   0.0 |  0.51
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.16507    | 0.16507    | 0.16507    |   0.0 |  1.66
Other   |            | 0.02202    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5433 ave 5433 max 5433 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:  273108 ave 273108 max 273108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273108
Ave neighs/atom = 136.554
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 = 312.54337061733, Press = 462.42706587091
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -16019.406   -16019.406   -16097.704   -16097.704     303.0208     303.0208    36171.135    36171.135   -1218.4677   -1218.4677 
    6000   -16014.994   -16014.994   -16098.439   -16098.439       322.94       322.94    36119.613    36119.613    1638.5817    1638.5817 
Loop time of 10.9293 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.905 ns/day, 3.036 hours/ns, 91.497 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.758     | 10.758     | 10.758     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051074   | 0.051074   | 0.051074   |   0.0 |  0.47
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.10802    | 0.10802    | 0.10802    |   0.0 |  0.99
Other   |            | 0.01183    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5429 ave 5429 max 5429 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:  273174 ave 273174 max 273174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273174
Ave neighs/atom = 136.587
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 = 313.402836185524, Press = 48.2803779764056
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -16014.994   -16014.994   -16098.439   -16098.439       322.94       322.94    36119.613    36119.613    1638.5817    1638.5817 
    7000    -16013.81    -16013.81   -16097.949   -16097.949    325.62409    325.62409     36148.32     36148.32     677.9449     677.9449 
Loop time of 9.78732 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.828 ns/day, 2.719 hours/ns, 102.173 timesteps/s
55.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.5963     | 9.5963     | 9.5963     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.030703   | 0.030703   | 0.030703   |   0.0 |  0.31
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.14851    | 0.14851    | 0.14851    |   0.0 |  1.52
Other   |            | 0.01174    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5434 ave 5434 max 5434 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:  273268 ave 273268 max 273268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273268
Ave neighs/atom = 136.634
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 = 313.724421641696, Press = 5.66316477755618
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -16013.81    -16013.81   -16097.949   -16097.949    325.62409    325.62409     36148.32     36148.32     677.9449     677.9449 
    8000   -16018.295   -16018.295   -16098.038   -16098.038    308.61582    308.61582    36162.326    36162.326   -563.61109   -563.61109 
Loop time of 11.0397 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.826 ns/day, 3.067 hours/ns, 90.582 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.707     | 10.707     | 10.707     |   0.0 | 96.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091768   | 0.091768   | 0.091768   |   0.0 |  0.83
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.18918    | 0.18918    | 0.18918    |   0.0 |  1.71
Other   |            | 0.05209    |            |       |  0.47

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5439 ave 5439 max 5439 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:  273148 ave 273148 max 273148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273148
Ave neighs/atom = 136.574
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 = 313.485159916489, Press = 9.22931539960703
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -16018.295   -16018.295   -16098.038   -16098.038    308.61582    308.61582    36162.326    36162.326   -563.61109   -563.61109 
    9000    -16016.94    -16016.94   -16097.786   -16097.786    312.88243    312.88243    36164.225    36164.225   -356.04467   -356.04467 
Loop time of 9.47736 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.116 ns/day, 2.633 hours/ns, 105.515 timesteps/s
57.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.2645     | 9.2645     | 9.2645     |   0.0 | 97.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052237   | 0.052237   | 0.052237   |   0.0 |  0.55
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.14865    | 0.14865    | 0.14865    |   0.0 |  1.57
Other   |            | 0.0119     |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5437 ave 5437 max 5437 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:  273240 ave 273240 max 273240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273240
Ave neighs/atom = 136.62
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 = 313.197999359357, Press = 9.48798599399235
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -16016.94    -16016.94   -16097.786   -16097.786    312.88243    312.88243    36164.225    36164.225   -356.04467   -356.04467 
   10000   -16020.593   -16020.593   -16100.804   -16100.804    310.42331    310.42331    36158.443    36158.443   -591.05353   -591.05353 
Loop time of 7.13439 on 1 procs for 1000 steps with 2000 atoms

Performance: 12.110 ns/day, 1.982 hours/ns, 140.166 timesteps/s
74.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 6.9846     | 6.9846     | 6.9846     |   0.0 | 97.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031156   | 0.031156   | 0.031156   |   0.0 |  0.44
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.10708    | 0.10708    | 0.10708    |   0.0 |  1.50
Other   |            | 0.01155    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5422 ave 5422 max 5422 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:  273174 ave 273174 max 273174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273174
Ave neighs/atom = 136.587
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 = 313.154045325549, Press = 3.91832651555456
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -16020.593   -16020.593   -16100.804   -16100.804    310.42331    310.42331    36158.443    36158.443   -591.05353   -591.05353 
   11000   -16016.848   -16016.848   -16096.617   -16096.617    308.71455    308.71455    36130.668    36130.668    960.54445    960.54445 
Loop time of 10.8135 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.990 ns/day, 3.004 hours/ns, 92.477 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.54      | 10.54      | 10.54      |   0.0 | 97.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11206    | 0.11206    | 0.11206    |   0.0 |  1.04
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.14965    | 0.14965    | 0.14965    |   0.0 |  1.38
Other   |            | 0.01172    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5428 ave 5428 max 5428 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:  273142 ave 273142 max 273142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273142
Ave neighs/atom = 136.571
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 = 313.178622462769, Press = -0.551956860607684
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -16016.848   -16016.848   -16096.617   -16096.617    308.71455    308.71455    36130.668    36130.668    960.54445    960.54445 
   12000   -16019.656   -16019.656    -16099.24    -16099.24    307.99466    307.99466    36197.807    36197.807   -2636.2725   -2636.2725 
Loop time of 10.3265 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.367 ns/day, 2.868 hours/ns, 96.838 timesteps/s
53.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.026     | 10.026     | 10.026     |   0.0 | 97.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091202   | 0.091202   | 0.091202   |   0.0 |  0.88
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.19773    | 0.19773    | 0.19773    |   0.0 |  1.91
Other   |            | 0.01188    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5436 ave 5436 max 5436 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:  273300 ave 273300 max 273300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273300
Ave neighs/atom = 136.65
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 = 313.151093438757, Press = -10.292653256755
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -16019.656   -16019.656    -16099.24    -16099.24    307.99466    307.99466    36197.807    36197.807   -2636.2725   -2636.2725 
   13000   -16015.851   -16015.851   -16095.392   -16095.392    307.82994    307.82994    36175.502    36175.502   -1100.8688   -1100.8688 
Loop time of 9.47199 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.122 ns/day, 2.631 hours/ns, 105.574 timesteps/s
57.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.2217     | 9.2217     | 9.2217     |   0.0 | 97.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070784   | 0.070784   | 0.070784   |   0.0 |  0.75
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.16772    | 0.16772    | 0.16772    |   0.0 |  1.77
Other   |            | 0.01176    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5421 ave 5421 max 5421 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:  273080 ave 273080 max 273080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273080
Ave neighs/atom = 136.54
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
36155.2489777803

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0