# 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 4.039798453450203*${_u_distance}
variable latticeconst_converted equal 4.039798453450203*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0397984534502
Lattice spacing in x,y,z = 4.0398 4.0398 4.0398
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.398 40.398 40.398)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000455141 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 Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979)
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 65929.3958058168    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65929.3958058168/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65929.3958058168/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65929.3958058168/(1*1*${_u_distance})
variable      V0_metal equal 65929.3958058168/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65929.3958058168*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65929.3958058168 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 11.7794
  ghost atom cutoff = 11.7794
  binsize = 5.88971, bins = 7 7 7
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 11.7794
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11401.832   -11401.832   -11553.364   -11553.364       293.15       293.15    65929.396    65929.396     2454.959     2454.959 
    1000   -11239.395   -11239.395   -11397.716   -11397.716    306.28291    306.28291    66710.079    66710.079    298.01112    298.01112 
Loop time of 46.5286 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.857 ns/day, 12.925 hours/ns, 21.492 timesteps/s
65.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.121     | 46.121     | 46.121     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10763    | 0.10763    | 0.10763    |   0.0 |  0.23
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.25725    | 0.25725    | 0.25725    |   0.0 |  0.55
Other   |            | 0.04241    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.712e+06 ave 1.712e+06 max 1.712e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1712000
Ave neighs/atom = 428
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) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11239.395   -11239.395   -11397.716   -11397.716    306.28291    306.28291    66710.079    66710.079    298.01112    298.01112 
    2000   -11249.774   -11249.774   -11397.842   -11397.842    286.44749    286.44749    66761.951    66761.951   -439.89149   -439.89149 
Loop time of 48.6041 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.778 ns/day, 13.501 hours/ns, 20.574 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.198     | 48.198     | 48.198     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086903   | 0.086903   | 0.086903   |   0.0 |  0.18
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.2968     | 0.2968     | 0.2968     |   0.0 |  0.61
Other   |            | 0.02254    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.58623e+06 ave 1.58623e+06 max 1.58623e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1586234
Ave neighs/atom = 396.558
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) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11249.774   -11249.774   -11397.842   -11397.842    286.44749    286.44749    66761.951    66761.951   -439.89149   -439.89149 
    3000    -11247.59    -11247.59   -11396.334   -11396.334    287.75596    287.75596     66755.38     66755.38   -323.14168   -323.14168 
Loop time of 44.7641 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.930 ns/day, 12.434 hours/ns, 22.339 timesteps/s
68.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.457     | 44.457     | 44.457     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10808    | 0.10808    | 0.10808    |   0.0 |  0.24
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.17665    | 0.17665    | 0.17665    |   0.0 |  0.39
Other   |            | 0.02237    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.58488e+06 ave 1.58488e+06 max 1.58488e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1584878
Ave neighs/atom = 396.219
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) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -11247.59    -11247.59   -11396.334   -11396.334    287.75596    287.75596     66755.38     66755.38   -323.14168   -323.14168 
    4000   -11246.081   -11246.081   -11398.572   -11398.572    295.00285    295.00285    66715.162    66715.162    134.69492    134.69492 
Loop time of 41.5796 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.078 ns/day, 11.550 hours/ns, 24.050 timesteps/s
73.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.254     | 41.254     | 41.254     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.086226   | 0.086226   | 0.086226   |   0.0 |  0.21
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.21692    | 0.21692    | 0.21692    |   0.0 |  0.52
Other   |            | 0.02236    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.58498e+06 ave 1.58498e+06 max 1.58498e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1584982
Ave neighs/atom = 396.245
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) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11246.081   -11246.081   -11398.572   -11398.572    295.00285    295.00285    66715.162    66715.162    134.69492    134.69492 
    5000   -11248.463   -11248.463   -11398.873   -11398.873    290.97841    290.97841    66658.038    66658.038      703.049      703.049 
Loop time of 39.3502 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.196 ns/day, 10.931 hours/ns, 25.413 timesteps/s
77.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.044     | 39.044     | 39.044     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10491    | 0.10491    | 0.10491    |   0.0 |  0.27
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.17884    | 0.17884    | 0.17884    |   0.0 |  0.45
Other   |            | 0.02277    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.58601e+06 ave 1.58601e+06 max 1.58601e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1586014
Ave neighs/atom = 396.503
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 = 290.933503841952, Press = 112.20010624902
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11248.463   -11248.463   -11398.873   -11398.873    290.97841    290.97841    66658.038    66658.038      703.049      703.049 
    6000   -11245.798   -11245.798   -11396.469   -11396.469    291.48231    291.48231    66688.736    66688.736    473.26332    473.26332 
Loop time of 41.0661 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.104 ns/day, 11.407 hours/ns, 24.351 timesteps/s
74.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.775     | 40.775     | 40.775     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066389   | 0.066389   | 0.066389   |   0.0 |  0.16
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.20169    | 0.20169    | 0.20169    |   0.0 |  0.49
Other   |            | 0.02253    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.58772e+06 ave 1.58772e+06 max 1.58772e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1587724
Ave neighs/atom = 396.931
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 = 293.262327696404, Press = -28.0121049050431
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11245.798   -11245.798   -11396.469   -11396.469    291.48231    291.48231    66688.736    66688.736    473.26332    473.26332 
    7000   -11247.918   -11247.918   -11398.173   -11398.173    290.67883    290.67883    66825.421    66825.421   -1152.7538   -1152.7538 
Loop time of 41.8033 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.067 ns/day, 11.612 hours/ns, 23.922 timesteps/s
72.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.48      | 41.48      | 41.48      |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067487   | 0.067487   | 0.067487   |   0.0 |  0.16
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.23346    | 0.23346    | 0.23346    |   0.0 |  0.56
Other   |            | 0.02264    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.58707e+06 ave 1.58707e+06 max 1.58707e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1587066
Ave neighs/atom = 396.767
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 = 292.965820861694, Press = -11.5748629806302
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11247.918   -11247.918   -11398.173   -11398.173    290.67883    290.67883    66825.421    66825.421   -1152.7538   -1152.7538 
    8000   -11245.637   -11245.637    -11395.85    -11395.85     290.5972     290.5972    66788.526    66788.526   -642.33054   -642.33054 
Loop time of 41.0265 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.106 ns/day, 11.396 hours/ns, 24.374 timesteps/s
74.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.755     | 40.755     | 40.755     |   0.0 | 99.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066672   | 0.066672   | 0.066672   |   0.0 |  0.16
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.18245    | 0.18245    | 0.18245    |   0.0 |  0.44
Other   |            | 0.02254    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.58252e+06 ave 1.58252e+06 max 1.58252e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1582516
Ave neighs/atom = 395.629
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 = 293.031708198959, Press = 7.93994321609427
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11245.637   -11245.637    -11395.85    -11395.85     290.5972     290.5972    66788.526    66788.526   -642.33054   -642.33054 
    9000   -11247.351   -11247.351   -11398.418   -11398.418    292.24891    292.24891    66710.385    66710.385    151.85733    151.85733 
Loop time of 42.6571 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.025 ns/day, 11.849 hours/ns, 23.443 timesteps/s
71.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.206     | 42.206     | 42.206     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12789    | 0.12789    | 0.12789    |   0.0 |  0.30
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.28131    | 0.28131    | 0.28131    |   0.0 |  0.66
Other   |            | 0.04218    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.58412e+06 ave 1.58412e+06 max 1.58412e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1584122
Ave neighs/atom = 396.031
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 = 293.094199548898, Press = 5.5625878651561
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11247.351   -11247.351   -11398.418   -11398.418    292.24891    292.24891    66710.385    66710.385    151.85733    151.85733 
   10000    -11246.97    -11246.97    -11400.61    -11400.61    297.22683    297.22683    66677.333    66677.333    435.93444    435.93444 
Loop time of 39.4577 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.190 ns/day, 10.960 hours/ns, 25.344 timesteps/s
77.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.127     | 39.127     | 39.127     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087121   | 0.087121   | 0.087121   |   0.0 |  0.22
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.22131    | 0.22131    | 0.22131    |   0.0 |  0.56
Other   |            | 0.02237    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.58636e+06 ave 1.58636e+06 max 1.58636e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1586360
Ave neighs/atom = 396.59
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 = 293.540761255412, Press = 0.669928616988069
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -11246.97    -11246.97    -11400.61    -11400.61    297.22683    297.22683    66677.333    66677.333    435.93444    435.93444 
   11000   -11245.235   -11245.235     -11398.2     -11398.2    295.92039    295.92039    66724.087    66724.087    23.686391    23.686391 
Loop time of 38.3752 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.251 ns/day, 10.660 hours/ns, 26.059 timesteps/s
79.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.983     | 37.983     | 37.983     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087001   | 0.087001   | 0.087001   |   0.0 |  0.23
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.28259    | 0.28259    | 0.28259    |   0.0 |  0.74
Other   |            | 0.02236    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.58765e+06 ave 1.58765e+06 max 1.58765e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1587648
Ave neighs/atom = 396.912
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 = 293.41750401639, Press = -2.92414852081186
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11245.235   -11245.235     -11398.2     -11398.2    295.92039    295.92039    66724.087    66724.087    23.686391    23.686391 
   12000   -11248.954   -11248.954   -11401.382   -11401.382    294.88182    294.88182    66807.646    66807.646   -1000.2993   -1000.2993 
Loop time of 39.0311 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.214 ns/day, 10.842 hours/ns, 25.621 timesteps/s
77.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.732     | 38.732     | 38.732     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06693    | 0.06693    | 0.06693    |   0.0 |  0.17
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.21034    | 0.21034    | 0.21034    |   0.0 |  0.54
Other   |            | 0.02215    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.58581e+06 ave 1.58581e+06 max 1.58581e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1585808
Ave neighs/atom = 396.452
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 = 293.098343541171, Press = -0.649407376740506
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11248.954   -11248.954   -11401.382   -11401.382    294.88182    294.88182    66807.646    66807.646   -1000.2993   -1000.2993 
   13000    -11249.15    -11249.15   -11400.448   -11400.448    292.69673    292.69673     66788.25     66788.25   -781.32432   -781.32432 
Loop time of 38.6006 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.238 ns/day, 10.722 hours/ns, 25.906 timesteps/s
79.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.219     | 38.219     | 38.219     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11658    | 0.11658    | 0.11658    |   0.0 |  0.30
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.2429     | 0.2429     | 0.2429     |   0.0 |  0.63
Other   |            | 0.02225    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.58225e+06 ave 1.58225e+06 max 1.58225e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1582246
Ave neighs/atom = 395.562
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 = 293.150361021891, Press = 5.52412314207522
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -11249.15    -11249.15   -11400.448   -11400.448    292.69673    292.69673     66788.25     66788.25   -781.32432   -781.32432 
   14000   -11244.477   -11244.477   -11399.462   -11399.462    299.82895    299.82895    66591.946    66591.946    1495.6029    1495.6029 
Loop time of 42.4332 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.036 ns/day, 11.787 hours/ns, 23.566 timesteps/s
71.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.121     | 42.121     | 42.121     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12746    | 0.12746    | 0.12746    |   0.0 |  0.30
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.16191    | 0.16191    | 0.16191    |   0.0 |  0.38
Other   |            | 0.02232    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.58355e+06 ave 1.58355e+06 max 1.58355e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1583552
Ave neighs/atom = 395.888
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 = 293.344528664112, Press = 7.11721190527091
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11244.477   -11244.477   -11399.462   -11399.462    299.82895    299.82895    66591.946    66591.946    1495.6029    1495.6029 
   15000   -11243.836   -11243.836   -11398.115   -11398.115    298.46406    298.46406    66678.061    66678.061    580.85095    580.85095 
Loop time of 39.5929 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.182 ns/day, 10.998 hours/ns, 25.257 timesteps/s
77.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.341     | 39.341     | 39.341     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067105   | 0.067105   | 0.067105   |   0.0 |  0.17
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.16198    | 0.16198    | 0.16198    |   0.0 |  0.41
Other   |            | 0.02253    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    10895 ave 10895 max 10895 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:  1.5902e+06 ave 1.5902e+06 max 1.5902e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1590204
Ave neighs/atom = 397.551
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
66723.8873039507

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0