# 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 5.430999979376793*${_u_distance}
variable latticeconst_converted equal 5.430999979376793*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43099997937679
Lattice spacing in x,y,z = 5.431 5.431 5.431
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.31 54.31 54.31)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000793934 secs

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_656517352485_000-files/b'library.meam' Al Si Mg Cu Fe ./SM_656517352485_000-files/b'AlSiMgCuFe.meam' Si
Reading potential file ./SM_656517352485_000-files/b'library.meam' with DATE: 2012-06-29
Reading potential file ./SM_656517352485_000-files/b'AlSiMgCuFe.meam' with DATE: 2012-06-29
mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160191.476166108    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.476166108/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.476166108/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.476166108/(1*1*${_u_distance})
variable      V0_metal equal 160191.476166108/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160191.476166108*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160191.476166108 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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36757.576   -36757.576       -37040       -37040       273.15       273.15    160191.48    160191.48    1883.1362    1883.1362 
    1000   -36445.618   -36445.618   -36735.468   -36735.468    280.33177    280.33177    161989.36    161989.36    151.31487    151.31487 
Loop time of 85.16 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.015 ns/day, 23.656 hours/ns, 11.743 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.211     | 84.211     | 84.211     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10792    | 0.10792    | 0.10792    |   0.0 |  0.13
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.76207    | 0.76207    | 0.76207    |   0.0 |  0.89
Other   |            | 0.07947    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    280000 ave 280000 max 280000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 70
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) = 26.83 | 26.83 | 26.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36445.618   -36445.618   -36735.468   -36735.468    280.33177    280.33177    161989.36    161989.36    151.31487    151.31487 
    2000   -36476.041   -36476.041   -36761.171   -36761.171    275.76694    275.76694    161965.67    161965.67   -418.29158   -418.29158 
Loop time of 88.9532 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.971 ns/day, 24.709 hours/ns, 11.242 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.025     | 88.025     | 88.025     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13109    | 0.13109    | 0.13109    |   0.0 |  0.15
Output  | 5.579e-05  | 5.579e-05  | 5.579e-05  |   0.0 |  0.00
Modify  | 0.70312    | 0.70312    | 0.70312    |   0.0 |  0.79
Other   |            | 0.0935     |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    288738 ave 288738 max 288738 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  577476 ave 577476 max 577476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577476
Ave neighs/atom = 72.1845
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) = 26.83 | 26.83 | 26.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36476.041   -36476.041   -36761.171   -36761.171    275.76694    275.76694    161965.67    161965.67   -418.29158   -418.29158 
    3000   -36459.033   -36459.033   -36751.418   -36751.418    282.78443    282.78443    161976.79    161976.79   -226.72362   -226.72362 
Loop time of 88.8616 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.972 ns/day, 24.684 hours/ns, 11.253 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.818     | 87.818     | 87.818     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20884    | 0.20884    | 0.20884    |   0.0 |  0.24
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.75438    | 0.75438    | 0.75438    |   0.0 |  0.85
Other   |            | 0.08044    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8600 ave 8600 max 8600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    288120 ave 288120 max 288120 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  576240 ave 576240 max 576240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576240
Ave neighs/atom = 72.03
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) = 26.83 | 26.83 | 26.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36459.033   -36459.033   -36751.418   -36751.418    282.78443    282.78443    161976.79    161976.79   -226.72362   -226.72362 
    4000   -36469.886   -36469.886   -36749.311   -36749.311    270.24973    270.24973    161900.94    161900.94    196.00932    196.00932 
Loop time of 91.4413 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.945 ns/day, 25.400 hours/ns, 10.936 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.43      | 90.43      | 90.43      |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18859    | 0.18859    | 0.18859    |   0.0 |  0.21
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.76245    | 0.76245    | 0.76245    |   0.0 |  0.83
Other   |            | 0.05986    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8599 ave 8599 max 8599 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    288543 ave 288543 max 288543 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  577086 ave 577086 max 577086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577086
Ave neighs/atom = 72.1358
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) = 26.84 | 26.84 | 26.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36469.886   -36469.886   -36749.311   -36749.311    270.24973    270.24973    161900.94    161900.94    196.00932    196.00932 
    5000   -36465.891   -36465.891   -36746.523   -36746.523    271.41713    271.41713    161853.74    161853.74    519.51855    519.51855 
Loop time of 84.7795 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.019 ns/day, 23.550 hours/ns, 11.795 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.001     | 84.001     | 84.001     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14713    | 0.14713    | 0.14713    |   0.0 |  0.17
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.55242    | 0.55242    | 0.55242    |   0.0 |  0.65
Other   |            | 0.07921    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289147 ave 289147 max 289147 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  578294 ave 578294 max 578294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578294
Ave neighs/atom = 72.2867
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 = 275.050499399933, Press = -0.150424408645847
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36465.891   -36465.891   -36746.523   -36746.523    271.41713    271.41713    161853.74    161853.74    519.51855    519.51855 
    6000   -36465.958   -36465.958   -36743.142   -36743.142    268.08221    268.08221    161996.09    161996.09    -326.3908    -326.3908 
Loop time of 85.4354 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.011 ns/day, 23.732 hours/ns, 11.705 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.465     | 84.465     | 84.465     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16846    | 0.16846    | 0.16846    |   0.0 |  0.20
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.68186    | 0.68186    | 0.68186    |   0.0 |  0.80
Other   |            | 0.1199     |            |       |  0.14

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289885 ave 289885 max 289885 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  579770 ave 579770 max 579770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579770
Ave neighs/atom = 72.4712
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 = 272.90779740417, Press = 15.3348223852163
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36465.958   -36465.958   -36743.142   -36743.142    268.08221    268.08221    161996.09    161996.09    -326.3908    -326.3908 
    7000   -36469.908   -36469.908   -36747.029   -36747.029     268.0212     268.0212    162086.98    162086.98   -918.61717   -918.61717 
Loop time of 84.7993 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.019 ns/day, 23.555 hours/ns, 11.793 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.973     | 83.973     | 83.973     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10727    | 0.10727    | 0.10727    |   0.0 |  0.13
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.68061    | 0.68061    | 0.68061    |   0.0 |  0.80
Other   |            | 0.0385     |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289370 ave 289370 max 289370 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  578740 ave 578740 max 578740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578740
Ave neighs/atom = 72.3425
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 = 273.253877018416, Press = -8.16893921740216
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36469.908   -36469.908   -36747.029   -36747.029     268.0212     268.0212    162086.98    162086.98   -918.61717   -918.61717 
    8000   -36463.713   -36463.713   -36744.698   -36744.698    271.75857    271.75857    161914.18    161914.18    183.44625    183.44625 
Loop time of 85.5222 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.010 ns/day, 23.756 hours/ns, 11.693 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.633     | 84.633     | 84.633     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1592     | 0.1592     | 0.1592     |   0.0 |  0.19
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.69013    | 0.69013    | 0.69013    |   0.0 |  0.81
Other   |            | 0.03982    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289017 ave 289017 max 289017 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  578034 ave 578034 max 578034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578034
Ave neighs/atom = 72.2542
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 = 273.103646103553, Press = -6.96404964524284
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36463.713   -36463.713   -36744.698   -36744.698    271.75857    271.75857    161914.18    161914.18    183.44625    183.44625 
    9000   -36471.321   -36471.321   -36753.285   -36753.285    272.70501    272.70501    161846.56    161846.56    429.49343    429.49343 
Loop time of 85.3536 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.012 ns/day, 23.709 hours/ns, 11.716 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.445     | 84.445     | 84.445     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10855    | 0.10855    | 0.10855    |   0.0 |  0.13
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.71088    | 0.71088    | 0.71088    |   0.0 |  0.83
Other   |            | 0.08946    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8597 ave 8597 max 8597 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289426 ave 289426 max 289426 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  578852 ave 578852 max 578852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578852
Ave neighs/atom = 72.3565
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 = 273.180598899891, Press = -2.0844022497785
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36471.321   -36471.321   -36753.285   -36753.285    272.70501    272.70501    161846.56    161846.56    429.49343    429.49343 
   10000    -36463.27    -36463.27   -36746.516   -36746.516    273.94468    273.94468    161937.15    161937.15    62.750336    62.750336 
Loop time of 84.8187 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.019 ns/day, 23.561 hours/ns, 11.790 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.893     | 83.893     | 83.893     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10675    | 0.10675    | 0.10675    |   0.0 |  0.13
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.67954    | 0.67954    | 0.67954    |   0.0 |  0.80
Other   |            | 0.1392     |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8600 ave 8600 max 8600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289115 ave 289115 max 289115 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  578230 ave 578230 max 578230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578230
Ave neighs/atom = 72.2788
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 = 273.165344748045, Press = 1.50521770289277
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -36463.27    -36463.27   -36746.516   -36746.516    273.94468    273.94468    161937.15    161937.15    62.750336    62.750336 
   11000   -36467.583   -36467.583   -36743.822   -36743.822    267.16779    267.16779    162018.28    162018.28   -410.36126   -410.36126 
Loop time of 84.6456 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.021 ns/day, 23.513 hours/ns, 11.814 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.795     | 83.795     | 83.795     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14616    | 0.14616    | 0.14616    |   0.0 |  0.17
Output  | 0.020085   | 0.020085   | 0.020085   |   0.0 |  0.02
Modify  | 0.60551    | 0.60551    | 0.60551    |   0.0 |  0.72
Other   |            | 0.07872    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8599 ave 8599 max 8599 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289194 ave 289194 max 289194 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  578388 ave 578388 max 578388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578388
Ave neighs/atom = 72.2985
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 = 273.102525022113, Press = -0.655122439459241
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36467.583   -36467.583   -36743.822   -36743.822    267.16779    267.16779    162018.28    162018.28   -410.36126   -410.36126 
   12000   -36468.613   -36468.613   -36750.358   -36750.358    272.49299    272.49299    161931.71    161931.71   -26.561323   -26.561323 
Loop time of 84.926 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.017 ns/day, 23.591 hours/ns, 11.775 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.153     | 84.153     | 84.153     |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1068     | 0.1068     | 0.1068     |   0.0 |  0.13
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.58701    | 0.58701    | 0.58701    |   0.0 |  0.69
Other   |            | 0.07915    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8600 ave 8600 max 8600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289051 ave 289051 max 289051 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  578102 ave 578102 max 578102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578102
Ave neighs/atom = 72.2627
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 = 273.165961922265, Press = -2.49582509030437
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36468.613   -36468.613   -36750.358   -36750.358    272.49299    272.49299    161931.71    161931.71   -26.561323   -26.561323 
   13000   -36462.035   -36462.035   -36747.393   -36747.393    275.98741    275.98741     161833.5     161833.5    685.55698    685.55698 
Loop time of 83.227 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.038 ns/day, 23.119 hours/ns, 12.015 timesteps/s
51.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.427     | 82.427     | 82.427     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12865    | 0.12865    | 0.12865    |   0.0 |  0.15
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.61046    | 0.61046    | 0.61046    |   0.0 |  0.73
Other   |            | 0.06092    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    288776 ave 288776 max 288776 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  577552 ave 577552 max 577552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577552
Ave neighs/atom = 72.194
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
161935.754332905

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0