# 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 4.032082748413087*${_u_distance}
variable latticeconst_converted equal 4.032082748413087*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.03208274841309
Lattice spacing in x,y,z = 4.03208 4.03208 4.03208
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.3208 40.3208 40.3208)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00047493 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_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_002
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 65552.3565796382    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3565796382/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3565796382/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65552.3565796382/(1*1*${_u_distance})
variable      V0_metal equal 65552.3565796382/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65552.3565796382*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65552.3565796382 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.55805
  ghost atom cutoff = 7.55805
  binsize = 3.77903, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.55805
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13298.806   -13298.806       -13440       -13440       273.15       273.15    65552.357    65552.357    2300.6498    2300.6498 
    1000   -13151.045   -13151.045   -13301.719   -13301.719    291.48878    291.48878    66339.266    66339.266    1110.4808    1110.4808 
Loop time of 31.4651 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.746 ns/day, 8.740 hours/ns, 31.781 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.533     | 30.533     | 30.533     |   0.0 | 97.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16071    | 0.16071    | 0.16071    |   0.0 |  0.51
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.72159    | 0.72159    | 0.72159    |   0.0 |  2.29
Other   |            | 0.04993    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13151.045   -13151.045   -13301.719   -13301.719    291.48878    291.48878    66339.266    66339.266    1110.4808    1110.4808 
    2000   -13159.547   -13159.547   -13300.109   -13300.109     271.9253     271.9253    66389.387    66389.387    222.64626    222.64626 
Loop time of 35.4682 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.436 ns/day, 9.852 hours/ns, 28.194 timesteps/s
24.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.491     | 34.491     | 34.491     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13072    | 0.13072    | 0.13072    |   0.0 |  0.37
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.76639    | 0.76639    | 0.76639    |   0.0 |  2.16
Other   |            | 0.08049    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  429758 ave 429758 max 429758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429758
Ave neighs/atom = 107.439
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13159.547   -13159.547   -13300.109   -13300.109     271.9253     271.9253    66389.387    66389.387    222.64626    222.64626 
    3000   -13158.826   -13158.826   -13300.279   -13300.279    273.65141    273.65141    66425.802    66425.802   -323.03681   -323.03681 
Loop time of 34.4515 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.508 ns/day, 9.570 hours/ns, 29.026 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.418     | 33.418     | 33.418     |   0.0 | 97.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1596     | 0.1596     | 0.1596     |   0.0 |  0.46
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.7644     | 0.7644     | 0.7644     |   0.0 |  2.22
Other   |            | 0.1099     |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  428626 ave 428626 max 428626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428626
Ave neighs/atom = 107.156
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13158.826   -13158.826   -13300.279   -13300.279    273.65141    273.65141    66425.802    66425.802   -323.03681   -323.03681 
    4000    -13155.36    -13155.36   -13296.917   -13296.917    273.85124    273.85124    66429.197    66429.197   -49.554589   -49.554589 
Loop time of 34.5616 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.500 ns/day, 9.600 hours/ns, 28.934 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.741     | 33.741     | 33.741     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12986    | 0.12986    | 0.12986    |   0.0 |  0.38
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.58135    | 0.58135    | 0.58135    |   0.0 |  1.68
Other   |            | 0.1098     |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  428430 ave 428430 max 428430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428430
Ave neighs/atom = 107.108
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -13155.36    -13155.36   -13296.917   -13296.917    273.85124    273.85124    66429.197    66429.197   -49.554589   -49.554589 
    5000   -13160.912   -13160.912   -13299.686   -13299.686    268.46858    268.46858    66388.387    66388.387    160.69104    160.69104 
Loop time of 34.38 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.513 ns/day, 9.550 hours/ns, 29.087 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.358     | 33.358     | 33.358     |   0.0 | 97.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18015    | 0.18015    | 0.18015    |   0.0 |  0.52
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.79252    | 0.79252    | 0.79252    |   0.0 |  2.31
Other   |            | 0.04969    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  427878 ave 427878 max 427878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 427878
Ave neighs/atom = 106.969
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 = 270.062438495257, Press = 42.2496318963645
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13160.912   -13160.912   -13299.686   -13299.686    268.46858    268.46858    66388.387    66388.387    160.69104    160.69104 
    6000   -13155.567   -13155.567   -13298.763   -13298.763    277.02305    277.02305    66388.732    66388.732    271.00452    271.00452 
Loop time of 34.4903 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.505 ns/day, 9.581 hours/ns, 28.994 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.301     | 33.301     | 33.301     |   0.0 | 96.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069283   | 0.069283   | 0.069283   |   0.0 |  0.20
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.94984    | 0.94984    | 0.94984    |   0.0 |  2.75
Other   |            | 0.1701     |            |       |  0.49

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  428598 ave 428598 max 428598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428598
Ave neighs/atom = 107.15
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 = 273.061064156145, Press = -15.7522793120231
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13155.567   -13155.567   -13298.763   -13298.763    277.02305    277.02305    66388.732    66388.732    271.00452    271.00452 
    7000   -13158.731   -13158.731   -13302.153   -13302.153    277.45973    277.45973    66296.233    66296.233    1288.0374    1288.0374 
Loop time of 34.6296 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.495 ns/day, 9.619 hours/ns, 28.877 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.684     | 33.684     | 33.684     |   0.0 | 97.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18971    | 0.18971    | 0.18971    |   0.0 |  0.55
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.706      | 0.706      | 0.706      |   0.0 |  2.04
Other   |            | 0.04952    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  428894 ave 428894 max 428894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428894
Ave neighs/atom = 107.224
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 = 272.913378058951, Press = -9.24802180419079
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13158.731   -13158.731   -13302.153   -13302.153    277.45973    277.45973    66296.233    66296.233    1288.0374    1288.0374 
    8000   -13156.725   -13156.725   -13299.057   -13299.057    275.35159    275.35159    66316.847    66316.847    1134.0521    1134.0521 
Loop time of 33.9944 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.542 ns/day, 9.443 hours/ns, 29.417 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.269     | 33.269     | 33.269     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099698   | 0.099698   | 0.099698   |   0.0 |  0.29
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.55623    | 0.55623    | 0.55623    |   0.0 |  1.64
Other   |            | 0.06979    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  430740 ave 430740 max 430740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430740
Ave neighs/atom = 107.685
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 = 272.903960503272, Press = 4.07586515769483
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13156.725   -13156.725   -13299.057   -13299.057    275.35159    275.35159    66316.847    66316.847    1134.0521    1134.0521 
    9000   -13159.152   -13159.152   -13299.628   -13299.628    271.75954    271.75954    66374.287    66374.287    536.71065    536.71065 
Loop time of 33.8287 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.554 ns/day, 9.397 hours/ns, 29.561 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.061     | 33.061     | 33.061     |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1092     | 0.1092     | 0.1092     |   0.0 |  0.32
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.61842    | 0.61842    | 0.61842    |   0.0 |  1.83
Other   |            | 0.03965    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  430670 ave 430670 max 430670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 430670
Ave neighs/atom = 107.668
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 = 273.146627210886, Press = 2.99359776062795
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13159.152   -13159.152   -13299.628   -13299.628    271.75954    271.75954    66374.287    66374.287    536.71065    536.71065 
   10000   -13157.183   -13157.183   -13300.191   -13300.191    276.65833    276.65833    66387.362    66387.362    416.69869    416.69869 
Loop time of 33.0666 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.613 ns/day, 9.185 hours/ns, 30.242 timesteps/s
25.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.162     | 32.162     | 32.162     |   0.0 | 97.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069252   | 0.069252   | 0.069252   |   0.0 |  0.21
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.74605    | 0.74605    | 0.74605    |   0.0 |  2.26
Other   |            | 0.08977    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  429092 ave 429092 max 429092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429092
Ave neighs/atom = 107.273
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 = 272.672018847109, Press = 5.22283869014288
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13157.183   -13157.183   -13300.191   -13300.191    276.65833    276.65833    66387.362    66387.362    416.69869    416.69869 
   11000    -13161.02    -13161.02   -13300.106   -13300.106    269.07187    269.07187    66401.178    66401.178     105.4982     105.4982 
Loop time of 33.4266 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.585 ns/day, 9.285 hours/ns, 29.916 timesteps/s
25.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.623     | 32.623     | 32.623     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12922    | 0.12922    | 0.12922    |   0.0 |  0.39
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.59458    | 0.59458    | 0.59458    |   0.0 |  1.78
Other   |            | 0.07978    |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  428490 ave 428490 max 428490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428490
Ave neighs/atom = 107.123
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 = 272.715733047115, Press = 4.41887784842604
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -13161.02    -13161.02   -13300.106   -13300.106    269.07187    269.07187    66401.178    66401.178     105.4982     105.4982 
   12000     -13155.7     -13155.7   -13295.385   -13295.385    270.23054    270.23054    66433.175    66433.175   -36.945969   -36.945969 
Loop time of 31.6122 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.733 ns/day, 8.781 hours/ns, 31.633 timesteps/s
27.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.597     | 30.597     | 30.597     |   0.0 | 96.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16051    | 0.16051    | 0.16051    |   0.0 |  0.51
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.75907    | 0.75907    | 0.75907    |   0.0 |  2.40
Other   |            | 0.09557    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  428528 ave 428528 max 428528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428528
Ave neighs/atom = 107.132
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 = 272.722084456899, Press = 1.38725350453891
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000     -13155.7     -13155.7   -13295.385   -13295.385    270.23054    270.23054    66433.175    66433.175   -36.945969   -36.945969 
   13000   -13159.423   -13159.423   -13300.457   -13300.457    272.83998    272.83998    66430.824    66430.824   -293.14319   -293.14319 
Loop time of 31.6993 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.726 ns/day, 8.805 hours/ns, 31.546 timesteps/s
27.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.061     | 31.061     | 31.061     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13049    | 0.13049    | 0.13049    |   0.0 |  0.41
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.48805    | 0.48805    | 0.48805    |   0.0 |  1.54
Other   |            | 0.01986    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  428098 ave 428098 max 428098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428098
Ave neighs/atom = 107.025
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 = 272.823521258266, Press = -0.196434067633841
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13159.423   -13159.423   -13300.457   -13300.457    272.83998    272.83998    66430.824    66430.824   -293.14319   -293.14319 
   14000   -13155.355   -13155.355   -13295.957   -13295.957    272.00359    272.00359    66417.842    66417.842    41.802353    41.802353 
Loop time of 33.4396 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.584 ns/day, 9.289 hours/ns, 29.905 timesteps/s
25.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.376     | 32.376     | 32.376     |   0.0 | 96.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16613    | 0.16613    | 0.16613    |   0.0 |  0.50
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.85757    | 0.85757    | 0.85757    |   0.0 |  2.56
Other   |            | 0.03984    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  428124 ave 428124 max 428124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428124
Ave neighs/atom = 107.031
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 = 272.916449775046, Press = -1.24265997630958
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13155.355   -13155.355   -13295.957   -13295.957    272.00359    272.00359    66417.842    66417.842    41.802353    41.802353 
   15000    -13158.71    -13158.71   -13299.344   -13299.344     272.0651     272.0651    66396.176    66396.176    156.33945    156.33945 
Loop time of 33.6631 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.567 ns/day, 9.351 hours/ns, 29.706 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.416     | 32.416     | 32.416     |   0.0 | 96.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21922    | 0.21922    | 0.21922    |   0.0 |  0.65
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.85761    | 0.85761    | 0.85761    |   0.0 |  2.55
Other   |            | 0.1704     |            |       |  0.51

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  428094 ave 428094 max 428094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428094
Ave neighs/atom = 107.023
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 = 273.034322753346, Press = -0.6305349946349
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13158.71    -13158.71   -13299.344   -13299.344     272.0651     272.0651    66396.176    66396.176    156.33945    156.33945 
   16000   -13153.558   -13153.558   -13296.713   -13296.713     276.9418     276.9418    66414.981    66414.981    201.23825    201.23825 
Loop time of 32.5977 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.650 ns/day, 9.055 hours/ns, 30.677 timesteps/s
26.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.692     | 31.692     | 31.692     |   0.0 | 97.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21963    | 0.21963    | 0.21963    |   0.0 |  0.67
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.63649    | 0.63649    | 0.63649    |   0.0 |  1.95
Other   |            | 0.04976    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  428656 ave 428656 max 428656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428656
Ave neighs/atom = 107.164
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 = 273.198910092195, Press = -1.82918114704982
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13153.558   -13153.558   -13296.713   -13296.713     276.9418     276.9418    66414.981    66414.981    201.23825    201.23825 
   17000   -13155.516   -13155.516   -13299.775   -13299.775    279.07788    279.07788    66367.287    66367.287    552.69243    552.69243 
Loop time of 32.7082 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.642 ns/day, 9.086 hours/ns, 30.573 timesteps/s
26.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.7       | 31.7       | 31.7       |   0.0 | 96.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20998    | 0.20998    | 0.20998    |   0.0 |  0.64
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.72855    | 0.72855    | 0.72855    |   0.0 |  2.23
Other   |            | 0.07005    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  428384 ave 428384 max 428384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 428384
Ave neighs/atom = 107.096
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 = 273.218467144288, Press = -1.4956823282204
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13155.516   -13155.516   -13299.775   -13299.775    279.07788    279.07788    66367.287    66367.287    552.69243    552.69243 
   18000   -13162.122   -13162.122    -13300.98    -13300.98    268.63032    268.63032    66292.814    66292.814    1358.4359    1358.4359 
Loop time of 32.6151 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.649 ns/day, 9.060 hours/ns, 30.661 timesteps/s
26.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.708     | 31.708     | 31.708     |   0.0 | 97.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099661   | 0.099661   | 0.099661   |   0.0 |  0.31
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.70749    | 0.70749    | 0.70749    |   0.0 |  2.17
Other   |            | 0.09981    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  429178 ave 429178 max 429178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 429178
Ave neighs/atom = 107.294
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"
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
66415.4607047333

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0