# 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 = 0.000340939 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_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
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 127.938 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.675 ns/day, 35.538 hours/ns, 7.816 timesteps/s
40.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.24     | 127.24     | 127.24     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20295    | 0.20295    | 0.20295    |   0.0 |  0.16
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.45533    | 0.45533    | 0.45533    |   0.0 |  0.36
Other   |            | 0.04377    |            |       |  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:  2.696e+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) = 16.55 | 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 
    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 131.212 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.658 ns/day, 36.448 hours/ns, 7.621 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.47     | 130.47     | 130.47     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23735    | 0.23735    | 0.23735    |   0.0 |  0.18
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.45952    | 0.45952    | 0.45952    |   0.0 |  0.35
Other   |            | 0.04394    |            |       |  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:  2.62301e+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) = 16.55 | 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 
    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 134.278 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.643 ns/day, 37.299 hours/ns, 7.447 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.66     | 133.66     | 133.66     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23327    | 0.23327    | 0.23327    |   0.0 |  0.17
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.31882    | 0.31882    | 0.31882    |   0.0 |  0.24
Other   |            | 0.06391    |            |       |  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) = 16.55 | 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 
    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 141.165 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.612 ns/day, 39.213 hours/ns, 7.084 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.47     | 140.47     | 140.47     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25658    | 0.25658    | 0.25658    |   0.0 |  0.18
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.3751     | 0.3751     | 0.3751     |   0.0 |  0.27
Other   |            | 0.06388    |            |       |  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) = 16.55 | 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 
    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 156.508 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.552 ns/day, 43.475 hours/ns, 6.389 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 155.68     | 155.68     | 155.68     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30399    | 0.30399    | 0.30399    |   0.0 |  0.19
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.45555    | 0.45555    | 0.45555    |   0.0 |  0.29
Other   |            | 0.06389    |            |       |  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:  2.62018e+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) = 16.55 | 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 
    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 152.85 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.565 ns/day, 42.458 hours/ns, 6.542 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 151.91     | 151.91     | 151.91     |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17397    | 0.17397    | 0.17397    |   0.0 |  0.11
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.66191    | 0.66191    | 0.66191    |   0.0 |  0.43
Other   |            | 0.1041     |            |       |  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:  2.61977e+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) = 16.55 | 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 
    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 147.814 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.585 ns/day, 41.059 hours/ns, 6.765 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 147.01     | 147.01     | 147.01     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3166     | 0.3166     | 0.3166     |   0.0 |  0.21
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.40203    | 0.40203    | 0.40203    |   0.0 |  0.27
Other   |            | 0.08382    |            |       |  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:  2.61899e+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) = 16.55 | 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 
    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 143.299 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.603 ns/day, 39.805 hours/ns, 6.978 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.49     | 142.49     | 142.49     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32393    | 0.32393    | 0.32393    |   0.0 |  0.23
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.40009    | 0.40009    | 0.40009    |   0.0 |  0.28
Other   |            | 0.08408    |            |       |  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:  2.61864e+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) = 16.55 | 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 
    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 122.524 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.705 ns/day, 34.035 hours/ns, 8.162 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.88     | 121.88     | 121.88     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22438    | 0.22438    | 0.22438    |   0.0 |  0.18
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37973    | 0.37973    | 0.37973    |   0.0 |  0.31
Other   |            | 0.0437     |            |       |  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:  2.61878e+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) = 16.55 | 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 
    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 102.529 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.843 ns/day, 28.480 hours/ns, 9.753 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.97     | 101.97     | 101.97     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16273    | 0.16273    | 0.16273    |   0.0 |  0.16
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.32977    | 0.32977    | 0.32977    |   0.0 |  0.32
Other   |            | 0.06392    |            |       |  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:  2.61838e+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) = 16.55 | 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 
   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 112.309 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.769 ns/day, 31.197 hours/ns, 8.904 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.78     | 111.78     | 111.78     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16366    | 0.16366    | 0.16366    |   0.0 |  0.15
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30184    | 0.30184    | 0.30184    |   0.0 |  0.27
Other   |            | 0.0638     |            |       |  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:  2.61836e+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) = 16.55 | 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 
   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 114.421 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.755 ns/day, 31.783 hours/ns, 8.740 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.92     | 113.92     | 113.92     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16379    | 0.16379    | 0.16379    |   0.0 |  0.14
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.31696    | 0.31696    | 0.31696    |   0.0 |  0.28
Other   |            | 0.02404    |            |       |  0.02

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) = 16.55 | 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 
   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 123.172 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.701 ns/day, 34.215 hours/ns, 8.119 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.55     | 122.55     | 122.55     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20424    | 0.20424    | 0.20424    |   0.0 |  0.17
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37691    | 0.37691    | 0.37691    |   0.0 |  0.31
Other   |            | 0.04467    |            |       |  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) = 16.55 | 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 
   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 120.981 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.714 ns/day, 33.606 hours/ns, 8.266 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.45     | 120.45     | 120.45     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17862    | 0.17862    | 0.17862    |   0.0 |  0.15
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32973    | 0.32973    | 0.32973    |   0.0 |  0.27
Other   |            | 0.02382    |            |       |  0.02

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) = 16.55 | 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 
   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 116.879 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.739 ns/day, 32.466 hours/ns, 8.556 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.26     | 116.26     | 116.26     |   0.0 | 99.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16433    | 0.16433    | 0.16433    |   0.0 |  0.14
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.3909     | 0.3909     | 0.3909     |   0.0 |  0.33
Other   |            | 0.06398    |            |       |  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:  2.61304e+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) = 16.55 | 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 
   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 117.179 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.737 ns/day, 32.550 hours/ns, 8.534 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.52     | 116.52     | 116.52     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22928    | 0.22928    | 0.22928    |   0.0 |  0.20
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.36098    | 0.36098    | 0.36098    |   0.0 |  0.31
Other   |            | 0.06409    |            |       |  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:  2.61446e+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) = 16.55 | 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 
   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 115.927 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.745 ns/day, 32.202 hours/ns, 8.626 timesteps/s
45.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.37     | 115.37     | 115.37     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20493    | 0.20493    | 0.20493    |   0.0 |  0.18
Output  | 9.799e-05  | 9.799e-05  | 9.799e-05  |   0.0 |  0.00
Modify  | 0.27103    | 0.27103    | 0.27103    |   0.0 |  0.23
Other   |            | 0.08422    |            |       |  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:  2.6155e+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