# 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 4.032988503575325*${_u_distance}
variable latticeconst_converted equal 4.032988503575325*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.03298850357533
Lattice spacing in x,y,z = 4.03299 4.03299 4.03299
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.3299 40.3299 40.3299)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000432968 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_1959HighCutoff_Al__MO_140175748626_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 65596.5429674878    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65596.5429674878/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65596.5429674878/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65596.5429674878/(1*1*${_u_distance})
variable      V0_metal equal 65596.5429674878/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65596.5429674878*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65596.5429674878 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 = 13.7567
  ghost atom cutoff = 13.7567
  binsize = 6.87835, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 13.7567
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11552.468   -11552.468   -11693.662   -11693.662       273.15       273.15    65596.543    65596.543    2299.0737    2299.0737 
    1000   -11401.529   -11401.529   -11548.285   -11548.285    283.90891    283.90891    66237.119    66237.119    1205.1323    1205.1323 
Loop time of 48.7127 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.774 ns/day, 13.531 hours/ns, 20.529 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.468     | 48.468     | 48.468     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076399   | 0.076399   | 0.076399   |   0.0 |  0.16
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 0.14522    | 0.14522    | 0.14522    |   0.0 |  0.30
Other   |            | 0.0226     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.696e+06 ave 2.696e+06 max 2.696e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2696000
Ave neighs/atom = 674
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11401.529   -11401.529   -11548.285   -11548.285    283.90891    283.90891    66237.119    66237.119    1205.1323    1205.1323 
    2000   -11410.732   -11410.732   -11549.038   -11549.038    267.56287    267.56287    66269.795    66269.795     658.3812     658.3812 
Loop time of 48.2834 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.789 ns/day, 13.412 hours/ns, 20.711 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.04      | 48.04      | 48.04      |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076545   | 0.076545   | 0.076545   |   0.0 |  0.16
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.14464    | 0.14464    | 0.14464    |   0.0 |  0.30
Other   |            | 0.02227    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.62301e+06 ave 2.62301e+06 max 2.62301e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2623014
Ave neighs/atom = 655.754
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11410.732   -11410.732   -11549.038   -11549.038    267.56287    267.56287    66269.795    66269.795     658.3812     658.3812 
    3000   -11409.417   -11409.417   -11548.578   -11548.578    269.21711    269.21711    66302.433    66302.433    314.87274    314.87274 
Loop time of 49.0329 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.762 ns/day, 13.620 hours/ns, 20.394 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.786     | 48.786     | 48.786     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078024   | 0.078024   | 0.078024   |   0.0 |  0.16
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.14614    | 0.14614    | 0.14614    |   0.0 |  0.30
Other   |            | 0.02276    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.62173e+06 ave 2.62173e+06 max 2.62173e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2621726
Ave neighs/atom = 655.432
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11409.417   -11409.417   -11548.578   -11548.578    269.21711    269.21711    66302.433    66302.433    314.87274    314.87274 
    4000   -11406.874   -11406.874   -11550.039   -11550.039    276.96173    276.96173    66311.763    66311.763    245.01242    245.01242 
Loop time of 47.0278 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.837 ns/day, 13.063 hours/ns, 21.264 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.79      | 46.79      | 46.79      |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074862   | 0.074862   | 0.074862   |   0.0 |  0.16
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.14152    | 0.14152    | 0.14152    |   0.0 |  0.30
Other   |            | 0.02178    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.61887e+06 ave 2.61887e+06 max 2.61887e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2618874
Ave neighs/atom = 654.718
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) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11406.874   -11406.874   -11550.039   -11550.039    276.96173    276.96173    66311.763    66311.763    245.01242    245.01242 
    5000   -11410.455   -11410.455   -11550.581   -11550.581    271.08354    271.08354     66304.04     66304.04    252.96162    252.96162 
Loop time of 49.1349 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.758 ns/day, 13.649 hours/ns, 20.352 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.888     | 48.888     | 48.888     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077416   | 0.077416   | 0.077416   |   0.0 |  0.16
Output  | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 |   0.0 |  0.00
Modify  | 0.14704    | 0.14704    | 0.14704    |   0.0 |  0.30
Other   |            | 0.02275    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.62018e+06 ave 2.62018e+06 max 2.62018e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2620180
Ave neighs/atom = 655.045
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 = 271.242719474177, Press = -293.620410626112
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11410.455   -11410.455   -11550.581   -11550.581    271.08354    271.08354     66304.04     66304.04    252.96162    252.96162 
    6000   -11407.215   -11407.215    -11547.37    -11547.37    271.13915    271.13915    66319.423    66319.423    211.89029    211.89029 
Loop time of 56.1781 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.538 ns/day, 15.605 hours/ns, 17.801 timesteps/s
89.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.922     | 55.922     | 55.922     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078969   | 0.078969   | 0.078969   |   0.0 |  0.14
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.15367    | 0.15367    | 0.15367    |   0.0 |  0.27
Other   |            | 0.02319    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.61977e+06 ave 2.61977e+06 max 2.61977e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2619768
Ave neighs/atom = 654.942
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 = 273.280547889684, Press = -44.3127676857986
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11407.215   -11407.215    -11547.37    -11547.37    271.13915    271.13915    66319.423    66319.423    211.89029    211.89029 
    7000   -11409.228   -11409.228   -11549.529   -11549.529     271.4217     271.4217    66327.048    66327.048    36.904644    36.904644 
Loop time of 84.0897 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.027 ns/day, 23.358 hours/ns, 11.892 timesteps/s
63.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.726     | 83.726     | 83.726     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1137     | 0.1137     | 0.1137     |   0.0 |  0.14
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.2224     | 0.2224     | 0.2224     |   0.0 |  0.26
Other   |            | 0.02797    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.61899e+06 ave 2.61899e+06 max 2.61899e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2618988
Ave neighs/atom = 654.747
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 = 272.955642804522, Press = -26.9676497019298
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11409.228   -11409.228   -11549.529   -11549.529     271.4217     271.4217    66327.048    66327.048    36.904644    36.904644 
    8000   -11408.902   -11408.902   -11552.366   -11552.366    277.54077    277.54077    66348.447    66348.447   -264.79466   -264.79466 
Loop time of 76.2533 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.133 ns/day, 21.181 hours/ns, 13.114 timesteps/s
69.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.855     | 75.855     | 75.855     |   0.0 | 99.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1029     | 0.1029     | 0.1029     |   0.0 |  0.13
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.27099    | 0.27099    | 0.27099    |   0.0 |  0.36
Other   |            | 0.02463    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.61864e+06 ave 2.61864e+06 max 2.61864e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2618636
Ave neighs/atom = 654.659
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 = 273.015525901349, Press = -14.0536922517794
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11408.902   -11408.902   -11552.366   -11552.366    277.54077    277.54077    66348.447    66348.447   -264.79466   -264.79466 
    9000       -11411       -11411   -11551.037   -11551.037    270.91018    270.91018     66341.86     66341.86   -183.33875   -183.33875 
Loop time of 73.3352 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.178 ns/day, 20.371 hours/ns, 13.636 timesteps/s
72.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.871     | 72.871     | 72.871     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14582    | 0.14582    | 0.14582    |   0.0 |  0.20
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2729     | 0.2729     | 0.2729     |   0.0 |  0.37
Other   |            | 0.04494    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.61878e+06 ave 2.61878e+06 max 2.61878e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2618782
Ave neighs/atom = 654.696
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 = 272.5868552621, Press = -6.33746736142771
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000       -11411       -11411   -11551.037   -11551.037    270.91018    270.91018     66341.86     66341.86   -183.33875   -183.33875 
   10000   -11408.571   -11408.571   -11548.879   -11548.879    271.43495    271.43495    66341.476    66341.476   -85.917691   -85.917691 
Loop time of 72.0219 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.200 ns/day, 20.006 hours/ns, 13.885 timesteps/s
74.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.622     | 71.622     | 71.622     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10392    | 0.10392    | 0.10392    |   0.0 |  0.14
Output  | 0.00011396 | 0.00011396 | 0.00011396 |   0.0 |  0.00
Modify  | 0.27078    | 0.27078    | 0.27078    |   0.0 |  0.38
Other   |            | 0.02459    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.61838e+06 ave 2.61838e+06 max 2.61838e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2618378
Ave neighs/atom = 654.595
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 = 272.569328991417, Press = -4.98070549958746
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11408.571   -11408.571   -11548.879   -11548.879    271.43495    271.43495    66341.476    66341.476   -85.917691   -85.917691 
   11000   -11405.068   -11405.068   -11548.276   -11548.276    277.04678    277.04678     66372.09     66372.09   -381.78422   -381.78422 
Loop time of 73.2752 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.179 ns/day, 20.354 hours/ns, 13.647 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    | 72.927     | 72.927     | 72.927     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10356    | 0.10356    | 0.10356    |   0.0 |  0.14
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.2204     | 0.2204     | 0.2204     |   0.0 |  0.30
Other   |            | 0.0244     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.61836e+06 ave 2.61836e+06 max 2.61836e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2618358
Ave neighs/atom = 654.59
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 = 272.619426476962, Press = -4.07848906116948
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11405.068   -11405.068   -11548.276   -11548.276    277.04678    277.04678     66372.09     66372.09   -381.78422   -381.78422 
   12000   -11407.786   -11407.786   -11549.379   -11549.379    273.92106    273.92106    66386.977    66386.977   -592.57122   -592.57122 
Loop time of 70.9917 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.217 ns/day, 19.720 hours/ns, 14.086 timesteps/s
75.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.601     | 70.601     | 70.601     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10377    | 0.10377    | 0.10377    |   0.0 |  0.15
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.24198    | 0.24198    | 0.24198    |   0.0 |  0.34
Other   |            | 0.04505    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.61673e+06 ave 2.61673e+06 max 2.61673e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2616732
Ave neighs/atom = 654.183
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 = 272.589975730772, Press = -3.60076456875078
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11407.786   -11407.786   -11549.379   -11549.379    273.92106    273.92106    66386.977    66386.977   -592.57122   -592.57122 
   13000    -11409.64    -11409.64   -11551.805   -11551.805    275.02627    275.02627    66418.026    66418.026   -1051.0343   -1051.0343 
Loop time of 68.5769 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.260 ns/day, 19.049 hours/ns, 14.582 timesteps/s
77.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 68.166     | 68.166     | 68.166     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12355    | 0.12355    | 0.12355    |   0.0 |  0.18
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.26279    | 0.26279    | 0.26279    |   0.0 |  0.38
Other   |            | 0.02445    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.61644e+06 ave 2.61644e+06 max 2.61644e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2616440
Ave neighs/atom = 654.11
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 = 272.592080589989, Press = -3.47158948667593
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -11409.64    -11409.64   -11551.805   -11551.805    275.02627    275.02627    66418.026    66418.026   -1051.0343   -1051.0343 
   14000   -11406.808   -11406.808   -11547.211   -11547.211    271.62074    271.62074    66451.456    66451.456   -1262.6395   -1262.6395 
Loop time of 70.5823 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.224 ns/day, 19.606 hours/ns, 14.168 timesteps/s
75.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.237     | 70.237     | 70.237     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10633    | 0.10633    | 0.10633    |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.21445    | 0.21445    | 0.21445    |   0.0 |  0.30
Other   |            | 0.02445    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.61464e+06 ave 2.61464e+06 max 2.61464e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2614644
Ave neighs/atom = 653.661
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 = 272.65284731106, Press = -2.16785926798547
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -11406.808   -11406.808   -11547.211   -11547.211    271.62074    271.62074    66451.456    66451.456   -1262.6395   -1262.6395 
   15000   -11407.847   -11407.847   -11549.422   -11549.422    273.88494    273.88494    66434.969    66434.969   -1165.2065   -1165.2065 
Loop time of 65.9244 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.311 ns/day, 18.312 hours/ns, 15.169 timesteps/s
80.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 65.615     | 65.615     | 65.615     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082834   | 0.082834   | 0.082834   |   0.0 |  0.13
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.18158    | 0.18158    | 0.18158    |   0.0 |  0.28
Other   |            | 0.04446    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.61304e+06 ave 2.61304e+06 max 2.61304e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2613044
Ave neighs/atom = 653.261
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 = 272.918265538817, Press = -1.11727159521521
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -11407.847   -11407.847   -11549.422   -11549.422    273.88494    273.88494    66434.969    66434.969   -1165.2065   -1165.2065 
   16000   -11406.863   -11406.863   -11546.782   -11546.782    270.68165    270.68165    66417.409    66417.409   -868.56736   -868.56736 
Loop time of 62.0729 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.392 ns/day, 17.242 hours/ns, 16.110 timesteps/s
85.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.764     | 61.764     | 61.764     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083275   | 0.083275   | 0.083275   |   0.0 |  0.13
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.20132    | 0.20132    | 0.20132    |   0.0 |  0.32
Other   |            | 0.02457    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.61446e+06 ave 2.61446e+06 max 2.61446e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2614462
Ave neighs/atom = 653.615
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 = 272.924839458331, Press = -0.403654925319427
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.56 | 16.56 | 16.56 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -11406.863   -11406.863   -11546.782   -11546.782    270.68165    270.68165    66417.409    66417.409   -868.56736   -868.56736 
   17000   -11409.359   -11409.359   -11548.639   -11548.639    269.44735    269.44735    66394.854    66394.854   -685.21643   -685.21643 
Loop time of 62.447 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.384 ns/day, 17.346 hours/ns, 16.014 timesteps/s
85.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 62.057     | 62.057     | 62.057     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10351    | 0.10351    | 0.10351    |   0.0 |  0.17
Output  | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 |   0.0 |  0.00
Modify  | 0.22251    | 0.22251    | 0.22251    |   0.0 |  0.36
Other   |            | 0.06431    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.6155e+06 ave 2.6155e+06 max 2.6155e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2615502
Ave neighs/atom = 653.875
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
66329.5064270471

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0