# 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 3.878740459680557*${_u_distance}
variable latticeconst_converted equal 3.878740459680557*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.87874045968056
Lattice spacing in x,y,z = 3.87874 3.87874 3.87874
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (38.7874 38.7874 38.7874)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000483036 secs

variable mass_converted equal 106.42*${_u_mass}
variable mass_converted equal 106.42*1

# specify which KIM Model to use
pair_style    kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001
pair_coeff    * * Pd
mass          1 ${mass_converted}
mass          1 106.42

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 58354.2055928296    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58354.2055928296/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 58354.2055928296/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 58354.2055928296/(1*1*${_u_distance})
variable      V0_metal equal 58354.2055928296/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 58354.2055928296*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 58354.2055928296 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 = 7.61876
  ghost atom cutoff = 7.61876
  binsize = 3.80938, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.61876
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15459.885   -15459.885    -15601.08    -15601.08       273.15       273.15    58354.206    58354.206    2584.5163    2584.5163 
    1000   -15302.959   -15302.959   -15448.633   -15448.633    281.81632    281.81632    59283.549    59283.549    886.08758    886.08758 
Loop time of 81.1998 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.064 ns/day, 22.555 hours/ns, 12.315 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.615     | 80.615     | 80.615     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12879    | 0.12879    | 0.12879    |   0.0 |  0.16
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.43627    | 0.43627    | 0.43627    |   0.0 |  0.54
Other   |            | 0.01949    |            |       |  0.02

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

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15302.959   -15302.959   -15448.633   -15448.633    281.81632    281.81632    59283.549    59283.549    886.08758    886.08758 
    2000   -15320.277   -15320.277   -15457.843   -15457.843    266.13088    266.13088    59235.547    59235.547    563.05096    563.05096 
Loop time of 84.8549 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.018 ns/day, 23.571 hours/ns, 11.785 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.281     | 84.281     | 84.281     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058528   | 0.058528   | 0.058528   |   0.0 |  0.07
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.47588    | 0.47588    | 0.47588    |   0.0 |  0.56
Other   |            | 0.03959    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5862 ave 5862 max 5862 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:  536876 ave 536876 max 536876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536876
Ave neighs/atom = 134.219
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15320.277   -15320.277   -15457.843   -15457.843    266.13088    266.13088    59235.547    59235.547    563.05096    563.05096 
    3000   -15307.148   -15307.148   -15454.163   -15454.163    284.41005    284.41005    59261.269    59261.269    716.39553    716.39553 
Loop time of 84.4223 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.023 ns/day, 23.451 hours/ns, 11.845 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.684     | 83.684     | 83.684     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13893    | 0.13893    | 0.13893    |   0.0 |  0.16
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.51912    | 0.51912    | 0.51912    |   0.0 |  0.61
Other   |            | 0.08037    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5864 ave 5864 max 5864 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:  536850 ave 536850 max 536850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536850
Ave neighs/atom = 134.213
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15307.148   -15307.148   -15454.163   -15454.163    284.41005    284.41005    59261.269    59261.269    716.39553    716.39553 
    4000   -15318.588   -15318.588   -15455.287   -15455.287    264.45435    264.45435    59282.808    59282.808   -355.88135   -355.88135 
Loop time of 82.0731 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.053 ns/day, 22.798 hours/ns, 12.184 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.629     | 81.629     | 81.629     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11888    | 0.11888    | 0.11888    |   0.0 |  0.14
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.30539    | 0.30539    | 0.30539    |   0.0 |  0.37
Other   |            | 0.01947    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5872 ave 5872 max 5872 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:  536874 ave 536874 max 536874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536874
Ave neighs/atom = 134.219
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15318.588   -15318.588   -15455.287   -15455.287    264.45435    264.45435    59282.808    59282.808   -355.88135   -355.88135 
    5000   -15312.439   -15312.439   -15453.997   -15453.997    273.85237    273.85237    59296.241    59296.241   -404.57646   -404.57646 
Loop time of 83.2206 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.038 ns/day, 23.117 hours/ns, 12.016 timesteps/s
39.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.686     | 82.686     | 82.686     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098798   | 0.098798   | 0.098798   |   0.0 |  0.12
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37651    | 0.37651    | 0.37651    |   0.0 |  0.45
Other   |            | 0.05979    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5860 ave 5860 max 5860 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:  536906 ave 536906 max 536906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536906
Ave neighs/atom = 134.226
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 = 275.787957170448, Press = -22.2017861463064
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15312.439   -15312.439   -15453.997   -15453.997    273.85237    273.85237    59296.241    59296.241   -404.57646   -404.57646 
    6000    -15316.97    -15316.97   -15456.935   -15456.935    270.77269    270.77269    59244.413    59244.413    570.07062    570.07062 
Loop time of 81.2679 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.063 ns/day, 22.574 hours/ns, 12.305 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.676     | 80.676     | 80.676     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13862    | 0.13862    | 0.13862    |   0.0 |  0.17
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.38395    | 0.38395    | 0.38395    |   0.0 |  0.47
Other   |            | 0.06956    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5864 ave 5864 max 5864 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:  536928 ave 536928 max 536928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536928
Ave neighs/atom = 134.232
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 = 273.383329172533, Press = 5.71401921195101
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -15316.97    -15316.97   -15456.935   -15456.935    270.77269    270.77269    59244.413    59244.413    570.07062    570.07062 
    7000   -15311.088   -15311.088   -15452.525   -15452.525     273.6202     273.6202     59382.72     59382.72    -2745.369    -2745.369 
Loop time of 81.9704 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.054 ns/day, 22.770 hours/ns, 12.200 timesteps/s
39.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.346     | 81.346     | 81.346     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10868    | 0.10868    | 0.10868    |   0.0 |  0.13
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.47621    | 0.47621    | 0.47621    |   0.0 |  0.58
Other   |            | 0.03949    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5857 ave 5857 max 5857 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:  536872 ave 536872 max 536872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536872
Ave neighs/atom = 134.218
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 = 273.190806930067, Press = 7.91432822554723
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15311.088   -15311.088   -15452.525   -15452.525     273.6202     273.6202     59382.72     59382.72    -2745.369    -2745.369 
    8000   -15318.809   -15318.809   -15457.338   -15457.338    267.99325    267.99325    59253.576    59253.576    139.03742    139.03742 
Loop time of 83.7083 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.032 ns/day, 23.252 hours/ns, 11.946 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.298     | 83.298     | 83.298     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07856    | 0.07856    | 0.07856    |   0.0 |  0.09
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.29854    | 0.29854    | 0.29854    |   0.0 |  0.36
Other   |            | 0.0331     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5865 ave 5865 max 5865 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:  536774 ave 536774 max 536774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536774
Ave neighs/atom = 134.194
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"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.059770879991, Press = -6.25782463134158
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15318.809   -15318.809   -15457.338   -15457.338    267.99325    267.99325    59253.576    59253.576    139.03742    139.03742 
    9000   -15313.455   -15313.455   -15454.055   -15454.055    272.00019    272.00019    59236.542    59236.542    1302.2084    1302.2084 
Loop time of 81.9944 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.054 ns/day, 22.776 hours/ns, 12.196 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.435     | 81.435     | 81.435     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1389     | 0.1389     | 0.1389     |   0.0 |  0.17
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3808     | 0.3808     | 0.3808     |   0.0 |  0.46
Other   |            | 0.03954    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5866 ave 5866 max 5866 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:  536922 ave 536922 max 536922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536922
Ave neighs/atom = 134.231
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 = 272.854461787088, Press = -0.00160057460993881
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15313.455   -15313.455   -15454.055   -15454.055    272.00019    272.00019    59236.542    59236.542    1302.2084    1302.2084 
   10000   -15314.981   -15314.981   -15456.986   -15456.986    274.71804    274.71804    59277.551    59277.551   -343.90533   -343.90533 
Loop time of 77.6938 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.112 ns/day, 21.582 hours/ns, 12.871 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.254     | 77.254     | 77.254     |   0.0 | 99.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088822   | 0.088822   | 0.088822   |   0.0 |  0.11
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.25077    | 0.25077    | 0.25077    |   0.0 |  0.32
Other   |            | 0.0998     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5861 ave 5861 max 5861 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:  536812 ave 536812 max 536812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536812
Ave neighs/atom = 134.203
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 = 272.8967736431, Press = -2.25381153461182
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15314.981   -15314.981   -15456.986   -15456.986    274.71804    274.71804    59277.551    59277.551   -343.90533   -343.90533 
   11000   -15313.747   -15313.747   -15455.264   -15455.264    273.77404    273.77404    59313.482    59313.482   -1143.9982   -1143.9982 
Loop time of 79.1127 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.092 ns/day, 21.976 hours/ns, 12.640 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.654     | 78.654     | 78.654     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078632   | 0.078632   | 0.078632   |   0.0 |  0.10
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32011    | 0.32011    | 0.32011    |   0.0 |  0.40
Other   |            | 0.05977    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5856 ave 5856 max 5856 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:  536886 ave 536886 max 536886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536886
Ave neighs/atom = 134.221
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 = 273.072568342214, Press = 1.30829391476298
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15313.747   -15313.747   -15455.264   -15455.264    273.77404    273.77404    59313.482    59313.482   -1143.9982   -1143.9982 
   12000   -15316.606   -15316.606   -15454.592   -15454.592     266.9442     266.9442    59276.367    59276.367   -2.5354372   -2.5354372 
Loop time of 87.8194 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.984 ns/day, 24.394 hours/ns, 11.387 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.13      | 87.13      | 87.13      |   0.0 | 99.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098832   | 0.098832   | 0.098832   |   0.0 |  0.11
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.5713     | 0.5713     | 0.5713     |   0.0 |  0.65
Other   |            | 0.01972    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5848 ave 5848 max 5848 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:  536886 ave 536886 max 536886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536886
Ave neighs/atom = 134.221
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 = 273.106237628317, Press = -0.565173456317828
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15316.606   -15316.606   -15454.592   -15454.592     266.9442     266.9442    59276.367    59276.367   -2.5354372   -2.5354372 
   13000   -15313.024   -15313.024   -15453.009   -15453.009    270.81016    270.81016    59317.878    59317.878   -940.13468   -940.13468 
Loop time of 92.0529 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.939 ns/day, 25.570 hours/ns, 10.863 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.428     | 91.428     | 91.428     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09868    | 0.09868    | 0.09868    |   0.0 |  0.11
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.44633    | 0.44633    | 0.44633    |   0.0 |  0.48
Other   |            | 0.07959    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5875 ave 5875 max 5875 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:  537016 ave 537016 max 537016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537016
Ave neighs/atom = 134.254
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 = 272.936320871974, Press = 5.00047974972973
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15313.024   -15313.024   -15453.009   -15453.009    270.81016    270.81016    59317.878    59317.878   -940.13468   -940.13468 
   14000   -15317.104   -15317.104   -15457.787   -15457.787    272.16024    272.16024    59304.204    59304.204   -1355.1249   -1355.1249 
Loop time of 91.726 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.942 ns/day, 25.479 hours/ns, 10.902 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.153     | 91.153     | 91.153     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13885    | 0.13885    | 0.13885    |   0.0 |  0.15
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.39496    | 0.39496    | 0.39496    |   0.0 |  0.43
Other   |            | 0.03966    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5869 ave 5869 max 5869 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:  536806 ave 536806 max 536806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536806
Ave neighs/atom = 134.202
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 = 272.882009904323, Press = 0.224870775639652
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15317.104   -15317.104   -15457.787   -15457.787    272.16024    272.16024    59304.204    59304.204   -1355.1249   -1355.1249 
   15000   -15309.811   -15309.811   -15453.588   -15453.588    278.14658    278.14658    59298.781    59298.781    -337.8081    -337.8081 
Loop time of 90.9593 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.950 ns/day, 25.266 hours/ns, 10.994 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.31      | 90.31      | 90.31      |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11846    | 0.11846    | 0.11846    |   0.0 |  0.13
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.51108    | 0.51108    | 0.51108    |   0.0 |  0.56
Other   |            | 0.01935    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5848 ave 5848 max 5848 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:  536842 ave 536842 max 536842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536842
Ave neighs/atom = 134.21
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 = 272.947370175125, Press = -0.337089404061635
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15309.811   -15309.811   -15453.588   -15453.588    278.14658    278.14658    59298.781    59298.781    -337.8081    -337.8081 
   16000   -15314.005   -15314.005   -15454.946   -15454.946    272.65957    272.65957    59267.927    59267.927    264.87907    264.87907 
Loop time of 93.6709 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.922 ns/day, 26.020 hours/ns, 10.676 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.112     | 93.112     | 93.112     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13893    | 0.13893    | 0.13893    |   0.0 |  0.15
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40031    | 0.40031    | 0.40031    |   0.0 |  0.43
Other   |            | 0.01951    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5864 ave 5864 max 5864 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:  536784 ave 536784 max 536784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536784
Ave neighs/atom = 134.196
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 = 273.06282463164, Press = 1.04484741650963
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15314.005   -15314.005   -15454.946   -15454.946    272.65957    272.65957    59267.927    59267.927    264.87907    264.87907 
   17000   -15310.625   -15310.625   -15453.692   -15453.692    276.77281    276.77281    59291.118    59291.118   -240.88451   -240.88451 
Loop time of 90.9924 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.950 ns/day, 25.276 hours/ns, 10.990 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 90.484     | 90.484     | 90.484     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078467   | 0.078467   | 0.078467   |   0.0 |  0.09
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41072    | 0.41072    | 0.41072    |   0.0 |  0.45
Other   |            | 0.01955    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5858 ave 5858 max 5858 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:  536942 ave 536942 max 536942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536942
Ave neighs/atom = 134.236
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 = 273.19629809304, Press = -1.95191453415589
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15310.625   -15310.625   -15453.692   -15453.692    276.77281    276.77281    59291.118    59291.118   -240.88451   -240.88451 
   18000   -15314.506   -15314.506   -15456.694   -15456.694    275.07184    275.07184    59257.889    59257.889    209.88945    209.88945 
Loop time of 85.2435 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.014 ns/day, 23.679 hours/ns, 11.731 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.548     | 84.548     | 84.548     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15903    | 0.15903    | 0.15903    |   0.0 |  0.19
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43656    | 0.43656    | 0.43656    |   0.0 |  0.51
Other   |            | 0.0997     |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5865 ave 5865 max 5865 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:  536998 ave 536998 max 536998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536998
Ave neighs/atom = 134.25
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
59275.4616375652

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0