# 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 4.040926471352577*${_u_distance}
variable latticeconst_converted equal 4.040926471352577*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04092647135258
Lattice spacing in x,y,z = 4.04093 4.04093 4.04093
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.4093 40.4093 40.4093)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.040535 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 65984.6388884719    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65984.6388884719/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65984.6388884719/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65984.6388884719/(1*1*${_u_distance})
variable      V0_metal equal 65984.6388884719/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65984.6388884719*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65984.6388884719 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 = 10
  ghost atom cutoff = 10
  binsize = 5, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 10
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15479.401   -15479.401   -15620.595   -15620.595       273.15       273.15    65984.639    65984.639    2285.5582    2285.5582 
    1000   -15331.148   -15331.148   -15480.098   -15480.098    288.15363    288.15363    67192.655    67192.655   -270.09032   -270.09032 
Loop time of 71.8782 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.202 ns/day, 19.966 hours/ns, 13.912 timesteps/s
33.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.19      | 71.19      | 71.19      |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19225    | 0.19225    | 0.19225    |   0.0 |  0.27
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.43463    | 0.43463    | 0.43463    |   0.0 |  0.60
Other   |            | 0.06146    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  992000 ave 992000 max 992000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 992000
Ave neighs/atom = 248
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) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15331.148   -15331.148   -15480.098   -15480.098    288.15363    288.15363    67192.655    67192.655   -270.09032   -270.09032 
    2000   -15340.671   -15340.671   -15479.337   -15479.337    268.25813    268.25813    67219.727    67219.727   -766.08808   -766.08808 
Loop time of 80.9197 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.068 ns/day, 22.478 hours/ns, 12.358 timesteps/s
30.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.161     | 80.161     | 80.161     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14266    | 0.14266    | 0.14266    |   0.0 |  0.18
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.57385    | 0.57385    | 0.57385    |   0.0 |  0.71
Other   |            | 0.04174    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8280 ave 8280 max 8280 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:  956156 ave 956156 max 956156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 956156
Ave neighs/atom = 239.039
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) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15340.671   -15340.671   -15479.337   -15479.337    268.25813    268.25813    67219.727    67219.727   -766.08808   -766.08808 
    3000    -15339.49    -15339.49   -15480.165   -15480.165    272.14444    272.14444    67161.298    67161.298   -107.78423   -107.78423 
Loop time of 84.6204 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.021 ns/day, 23.506 hours/ns, 11.817 timesteps/s
29.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.725     | 83.725     | 83.725     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26363    | 0.26363    | 0.26363    |   0.0 |  0.31
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.60579    | 0.60579    | 0.60579    |   0.0 |  0.72
Other   |            | 0.02567    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8308 ave 8308 max 8308 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:  956130 ave 956130 max 956130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 956130
Ave neighs/atom = 239.032
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) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -15339.49    -15339.49   -15480.165   -15480.165    272.14444    272.14444    67161.298    67161.298   -107.78423   -107.78423 
    4000   -15337.532   -15337.532   -15478.694   -15478.694    273.08745    273.08745    67113.451    67113.451    643.86788    643.86788 
Loop time of 88.1385 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.980 ns/day, 24.483 hours/ns, 11.346 timesteps/s
28.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.1       | 87.1       | 87.1       |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18379    | 0.18379    | 0.18379    |   0.0 |  0.21
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.72101    | 0.72101    | 0.72101    |   0.0 |  0.82
Other   |            | 0.1338     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8317 ave 8317 max 8317 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:  957176 ave 957176 max 957176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 957176
Ave neighs/atom = 239.294
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) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15337.532   -15337.532   -15478.694   -15478.694    273.08745    273.08745    67113.451    67113.451    643.86788    643.86788 
    5000   -15341.298   -15341.298   -15479.335   -15479.335    267.04215    267.04215     67142.95     67142.95    174.87857    174.87857 
Loop time of 83.9371 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.029 ns/day, 23.316 hours/ns, 11.914 timesteps/s
29.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.995     | 82.995     | 82.995     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12543    | 0.12543    | 0.12543    |   0.0 |  0.15
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.73451    | 0.73451    | 0.73451    |   0.0 |  0.88
Other   |            | 0.08204    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8321 ave 8321 max 8321 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:  957730 ave 957730 max 957730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 957730
Ave neighs/atom = 239.433
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 = 273.23178938713, Press = 441.843321464406
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15341.298   -15341.298   -15479.335   -15479.335    267.04215    267.04215     67142.95     67142.95    174.87857    174.87857 
    6000   -15336.861   -15336.861   -15478.303   -15478.303    273.62796    273.62796    67210.234    67210.234   -454.27506   -454.27506 
Loop time of 83.1307 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.039 ns/day, 23.092 hours/ns, 12.029 timesteps/s
30.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.287     | 82.287     | 82.287     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13416    | 0.13416    | 0.13416    |   0.0 |  0.16
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.63769    | 0.63769    | 0.63769    |   0.0 |  0.77
Other   |            | 0.07188    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8317 ave 8317 max 8317 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:  957346 ave 957346 max 957346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 957346
Ave neighs/atom = 239.337
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 = 272.735147826248, Press = 7.77354315414982
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15336.861   -15336.861   -15478.303   -15478.303    273.62796    273.62796    67210.234    67210.234   -454.27506   -454.27506 
    7000   -15341.349   -15341.349   -15481.164   -15481.164    270.48198    270.48198    67087.472    67087.472    807.48736    807.48736 
Loop time of 77.5428 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.114 ns/day, 21.540 hours/ns, 12.896 timesteps/s
32.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.965     | 76.965     | 76.965     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13379    | 0.13379    | 0.13379    |   0.0 |  0.17
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.40221    | 0.40221    | 0.40221    |   0.0 |  0.52
Other   |            | 0.04177    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8278 ave 8278 max 8278 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:  956192 ave 956192 max 956192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 956192
Ave neighs/atom = 239.048
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 = 273.044248844416, Press = 7.72509889235499
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15341.349   -15341.349   -15481.164   -15481.164    270.48198    270.48198    67087.472    67087.472    807.48736    807.48736 
    8000   -15338.115   -15338.115   -15480.925   -15480.925    276.27611    276.27611     67171.63     67171.63   -248.99118   -248.99118 
Loop time of 80.3098 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.076 ns/day, 22.308 hours/ns, 12.452 timesteps/s
31.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.551     | 79.551     | 79.551     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2037     | 0.2037     | 0.2037     |   0.0 |  0.25
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.48326    | 0.48326    | 0.48326    |   0.0 |  0.60
Other   |            | 0.07206    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8295 ave 8295 max 8295 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:  957874 ave 957874 max 957874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 957874
Ave neighs/atom = 239.469
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 = 273.169085622715, Press = 16.686881220481
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15338.115   -15338.115   -15480.925   -15480.925    276.27611    276.27611     67171.63     67171.63   -248.99118   -248.99118 
    9000   -15343.386   -15343.386    -15481.09    -15481.09    266.39872    266.39872    67206.257    67206.257   -791.76488   -791.76488 
Loop time of 75.0898 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.151 ns/day, 20.858 hours/ns, 13.317 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.36      | 74.36      | 74.36      |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11353    | 0.11353    | 0.11353    |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.54562    | 0.54562    | 0.54562    |   0.0 |  0.73
Other   |            | 0.07042    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8276 ave 8276 max 8276 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:  956818 ave 956818 max 956818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 956818
Ave neighs/atom = 239.204
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 = 272.577718024539, Press = 0.466930204350064
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15343.386   -15343.386    -15481.09    -15481.09    266.39872    266.39872    67206.257    67206.257   -791.76488   -791.76488 
   10000   -15339.178   -15339.178   -15480.353   -15480.353    273.11355    273.11355    67087.539    67087.539    864.52533    864.52533 
Loop time of 76.2135 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.134 ns/day, 21.170 hours/ns, 13.121 timesteps/s
32.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.403     | 75.403     | 75.403     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24456    | 0.24456    | 0.24456    |   0.0 |  0.32
Output  | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 |   0.0 |  0.00
Modify  | 0.43404    | 0.43404    | 0.43404    |   0.0 |  0.57
Other   |            | 0.1318     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8268 ave 8268 max 8268 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:  956558 ave 956558 max 956558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 956558
Ave neighs/atom = 239.139
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 = 272.638498286181, Press = -2.2443276693081
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15339.178   -15339.178   -15480.353   -15480.353    273.11355    273.11355    67087.539    67087.539    864.52533    864.52533 
   11000   -15333.679   -15333.679   -15478.302   -15478.302    279.78228    279.78228    67142.798    67142.798    380.50147    380.50147 
Loop time of 77.6289 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.113 ns/day, 21.564 hours/ns, 12.882 timesteps/s
32.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.042     | 77.042     | 77.042     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093261   | 0.093261   | 0.093261   |   0.0 |  0.12
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.45184    | 0.45184    | 0.45184    |   0.0 |  0.58
Other   |            | 0.04147    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8291 ave 8291 max 8291 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:  957912 ave 957912 max 957912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 957912
Ave neighs/atom = 239.478
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 = 272.825049843014, Press = 6.60800023648186
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15333.679   -15333.679   -15478.302   -15478.302    279.78228    279.78228    67142.798    67142.798    380.50147    380.50147 
   12000   -15339.809   -15339.809   -15480.163   -15480.163    271.52417    271.52417    67190.889    67190.889   -440.31678   -440.31678 
Loop time of 74.195 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.164 ns/day, 20.610 hours/ns, 13.478 timesteps/s
33.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.366     | 73.366     | 73.366     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2142     | 0.2142     | 0.2142     |   0.0 |  0.29
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.58324    | 0.58324    | 0.58324    |   0.0 |  0.79
Other   |            | 0.03164    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8271 ave 8271 max 8271 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:  957296 ave 957296 max 957296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 957296
Ave neighs/atom = 239.324
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 = 272.986208487994, Press = 3.50942139476462
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15339.809   -15339.809   -15480.163   -15480.163    271.52417    271.52417    67190.889    67190.889   -440.31678   -440.31678 
   13000   -15334.646   -15334.646   -15478.433   -15478.433    278.16536    278.16536    67166.123    67166.123    115.22045    115.22045 
Loop time of 72.0028 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.200 ns/day, 20.001 hours/ns, 13.888 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.294     | 71.294     | 71.294     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23401    | 0.23401    | 0.23401    |   0.0 |  0.33
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3728     | 0.3728     | 0.3728     |   0.0 |  0.52
Other   |            | 0.1019     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8288 ave 8288 max 8288 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:  956478 ave 956478 max 956478 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 956478
Ave neighs/atom = 239.119
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
67158.1264871419

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0