# 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 4.049994595348835*${_u_distance}
variable latticeconst_converted equal 4.049994595348835*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04999459534883
Lattice spacing in x,y,z = 4.04999 4.04999 4.04999
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.4999 40.4999 40.4999)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.020483 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style adp
pair_coeff * * ./SM_667696763561_000-files/b'AlCu.adp' Al
Reading potential file ./SM_667696763561_000-files/b'AlCu.adp' with DATE: 2011-06-20
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 66429.8590509824    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66429.8590509824/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66429.8590509824/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66429.8590509824/(1*1*${_u_distance})
variable      V0_metal equal 66429.8590509824/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66429.8590509824*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66429.8590509824 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 = 8.28721
  ghost atom cutoff = 8.28721
  binsize = 4.1436, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13298.805   -13298.805       -13440       -13440       273.15       273.15    66429.859    66429.859    2270.2453    2270.2453 
    1000   -13151.258   -13151.258   -13302.589   -13302.589    292.75995    292.75995    67087.792    67087.792    199.78259    199.78259 
Loop time of 57.2308 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.510 ns/day, 15.897 hours/ns, 17.473 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.511     | 56.511     | 56.511     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17209    | 0.17209    | 0.17209    |   0.0 |  0.30
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.46656    | 0.46656    | 0.46656    |   0.0 |  0.82
Other   |            | 0.08072    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    280000 ave 280000 max 280000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280000
Ave neighs/atom = 70
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13151.258   -13151.258   -13302.589   -13302.589    292.75995    292.75995    67087.792    67087.792    199.78259    199.78259 
    2000    -13159.48    -13159.48   -13299.798   -13299.798    271.45512    271.45512    67142.698    67142.698   -753.63616   -753.63616 
Loop time of 58.8259 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.469 ns/day, 16.341 hours/ns, 16.999 timesteps/s
32.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.12      | 58.12      | 58.12      |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1195     | 0.1195     | 0.1195     |   0.0 |  0.20
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.45568    | 0.45568    | 0.45568    |   0.0 |  0.77
Other   |            | 0.1304     |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8094 ave 8094 max 8094 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    279086 ave 279086 max 279086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279086
Ave neighs/atom = 69.7715
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) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -13159.48    -13159.48   -13299.798   -13299.798    271.45512    271.45512    67142.698    67142.698   -753.63616   -753.63616 
    3000   -13159.533   -13159.533   -13298.752   -13298.752    269.32958    269.32958    67094.312    67094.312   -6.3526973   -6.3526973 
Loop time of 58.8189 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.469 ns/day, 16.339 hours/ns, 17.001 timesteps/s
32.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.909     | 57.909     | 57.909     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15715    | 0.15715    | 0.15715    |   0.0 |  0.27
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.66454    | 0.66454    | 0.66454    |   0.0 |  1.13
Other   |            | 0.08796    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8091 ave 8091 max 8091 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278928 ave 278928 max 278928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278928
Ave neighs/atom = 69.732
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) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13159.533   -13159.533   -13298.752   -13298.752    269.32958    269.32958    67094.312    67094.312   -6.3526973   -6.3526973 
    4000   -13155.103   -13155.103   -13299.372   -13299.372    279.09865    279.09865    67059.884    67059.884    486.67745    486.67745 
Loop time of 58.6268 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.474 ns/day, 16.285 hours/ns, 17.057 timesteps/s
32.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.889     | 57.889     | 57.889     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11393    | 0.11393    | 0.11393    |   0.0 |  0.19
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.53466    | 0.53466    | 0.53466    |   0.0 |  0.91
Other   |            | 0.0887     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8098 ave 8098 max 8098 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278991 ave 278991 max 278991 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278991
Ave neighs/atom = 69.7477
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) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13155.103   -13155.103   -13299.372   -13299.372    279.09865    279.09865    67059.884    67059.884    486.67745    486.67745 
    5000   -13161.079   -13161.079   -13300.601   -13300.601    269.91494    269.91494    67079.034    67079.034    69.539139    69.539139 
Loop time of 58.6706 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.473 ns/day, 16.297 hours/ns, 17.044 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.799     | 57.799     | 57.799     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18103    | 0.18103    | 0.18103    |   0.0 |  0.31
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.63022    | 0.63022    | 0.63022    |   0.0 |  1.07
Other   |            | 0.06063    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8113 ave 8113 max 8113 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278996 ave 278996 max 278996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278996
Ave neighs/atom = 69.749
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 = 271.02144652569, Press = 531.569137292043
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13161.079   -13161.079   -13300.601   -13300.601    269.91494    269.91494    67079.034    67079.034    69.539139    69.539139 
    6000   -13155.453   -13155.453   -13295.885   -13295.885    271.67471    271.67471     67211.42     67211.42   -1216.7454   -1216.7454 
Loop time of 55.676 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.552 ns/day, 15.466 hours/ns, 17.961 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.057     | 55.057     | 55.057     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15579    | 0.15579    | 0.15579    |   0.0 |  0.28
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.36909    | 0.36909    | 0.36909    |   0.0 |  0.66
Other   |            | 0.09433    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8108 ave 8108 max 8108 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    279037 ave 279037 max 279037 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279037
Ave neighs/atom = 69.7592
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 = 272.862630371264, Press = 27.0255400265868
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13155.453   -13155.453   -13295.885   -13295.885    271.67471    271.67471     67211.42     67211.42   -1216.7454   -1216.7454 
    7000   -13161.297   -13161.297   -13300.478   -13300.478    269.25515    269.25515    67106.625    67106.625   -287.49795   -287.49795 
Loop time of 55.6353 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.553 ns/day, 15.454 hours/ns, 17.974 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.014     | 55.014     | 55.014     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069934   | 0.069934   | 0.069934   |   0.0 |  0.13
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.48117    | 0.48117    | 0.48117    |   0.0 |  0.86
Other   |            | 0.07057    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8056 ave 8056 max 8056 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278866 ave 278866 max 278866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278866
Ave neighs/atom = 69.7165
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 = 272.999440836195, Press = -9.24826000518656
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13161.297   -13161.297   -13300.478   -13300.478    269.25515    269.25515    67106.625    67106.625   -287.49795   -287.49795 
    8000   -13157.605   -13157.605   -13299.493   -13299.493    274.49185    274.49185    67046.065    67046.065    578.07966    578.07966 
Loop time of 53.8408 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.605 ns/day, 14.956 hours/ns, 18.573 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.289     | 53.289     | 53.289     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098915   | 0.098915   | 0.098915   |   0.0 |  0.18
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.39897    | 0.39897    | 0.39897    |   0.0 |  0.74
Other   |            | 0.05412    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8127 ave 8127 max 8127 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    279014 ave 279014 max 279014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279014
Ave neighs/atom = 69.7535
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 = 272.947738493549, Press = 8.53934611065193
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13157.605   -13157.605   -13299.493   -13299.493    274.49185    274.49185    67046.065    67046.065    578.07966    578.07966 
    9000   -13159.569   -13159.569   -13301.819   -13301.819    275.19383    275.19383     67087.57     67087.57    1.0494215    1.0494215 
Loop time of 52.4668 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.647 ns/day, 14.574 hours/ns, 19.060 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.8       | 51.8       | 51.8       |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1832     | 0.1832     | 0.1832     |   0.0 |  0.35
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.46327    | 0.46327    | 0.46327    |   0.0 |  0.88
Other   |            | 0.02053    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8061 ave 8061 max 8061 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    279079 ave 279079 max 279079 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279079
Ave neighs/atom = 69.7698
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 = 272.618422463588, Press = 9.82641826398477
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13159.569   -13159.569   -13301.819   -13301.819    275.19383    275.19383     67087.57     67087.57    1.0494215    1.0494215 
   10000   -13159.825   -13159.825   -13300.047   -13300.047    271.26887    271.26887    67120.514    67120.514   -407.50348   -407.50348 
Loop time of 51.7457 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.670 ns/day, 14.374 hours/ns, 19.325 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    | 51.112     | 51.112     | 51.112     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13027    | 0.13027    | 0.13027    |   0.0 |  0.25
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.44324    | 0.44324    | 0.44324    |   0.0 |  0.86
Other   |            | 0.06036    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8108 ave 8108 max 8108 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278983 ave 278983 max 278983 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278983
Ave neighs/atom = 69.7458
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 = 272.954629913304, Press = 6.65390085707654
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13159.825   -13159.825   -13300.047   -13300.047    271.26887    271.26887    67120.514    67120.514   -407.50348   -407.50348 
   11000   -13157.019   -13157.019   -13297.326   -13297.326    271.43451    271.43451    67129.977    67129.977   -306.71103   -306.71103 
Loop time of 52.9125 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.633 ns/day, 14.698 hours/ns, 18.899 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.326     | 52.326     | 52.326     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14976    | 0.14976    | 0.14976    |   0.0 |  0.28
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.39586    | 0.39586    | 0.39586    |   0.0 |  0.75
Other   |            | 0.04048    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8052 ave 8052 max 8052 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278992 ave 278992 max 278992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278992
Ave neighs/atom = 69.748
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 = 273.158977808231, Press = 0.893706630649742
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13157.019   -13157.019   -13297.326   -13297.326    271.43451    271.43451    67129.977    67129.977   -306.71103   -306.71103 
   12000   -13159.064   -13159.064   -13300.174   -13300.174      272.986      272.986    66998.367    66998.367    1089.9572    1089.9572 
Loop time of 52.1662 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.656 ns/day, 14.491 hours/ns, 19.169 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.512     | 51.512     | 51.512     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13087    | 0.13087    | 0.13087    |   0.0 |  0.25
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.44326    | 0.44326    | 0.44326    |   0.0 |  0.85
Other   |            | 0.08051    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8066 ave 8066 max 8066 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    279020 ave 279020 max 279020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279020
Ave neighs/atom = 69.755
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
67092.4493236655

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0