# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 5.36352859139443*${_u_distance}
variable latticeconst_converted equal 5.36352859139443*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.36352859139443
Lattice spacing in x,y,z = 5.36353 5.36353 5.36353
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (53.6353 53.6353 53.6353)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000446081 secs

variable mass_converted equal 87.62*${_u_mass}
variable mass_converted equal 87.62*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * Sr
mass          1 ${mass_converted}
mass          1 87.62

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 154294.981313303    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 154294.981313303/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 154294.981313303/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 154294.981313303/(1*1*${_u_distance})
variable      V0_metal equal 154294.981313303/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 154294.981313303*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 154294.981313303 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 20.5307
  ghost atom cutoff = 20.5307
  binsize = 10.2653, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5307
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 20.93 | 20.93 | 20.93 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -4297.7145   -4297.7145   -4459.5852   -4459.5852       313.15       313.15    154294.98    154294.98    1120.5686    1120.5686 
    1000   -4111.2434   -4111.2434   -4277.5809   -4277.5809    321.79113    321.79113    159103.36    159103.36   -35.462861   -35.462861 
Loop time of 54.6737 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.580 ns/day, 15.187 hours/ns, 18.290 timesteps/s
44.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.724     | 53.724     | 53.724     |   0.0 | 98.26
Neigh   | 0.24019    | 0.24019    | 0.24019    |   0.0 |  0.44
Comm    | 0.21577    | 0.21577    | 0.21577    |   0.0 |  0.39
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.42824    | 0.42824    | 0.42824    |   0.0 |  0.78
Other   |            | 0.06586    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.76162e+06 ave 3.76162e+06 max 3.76162e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3761622
Ave neighs/atom = 940.405
Neighbor list builds = 1
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) = 20.94 | 20.94 | 20.94 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -4111.2434   -4111.2434   -4277.5809   -4277.5809    321.79113    321.79113    159103.36    159103.36   -35.462861   -35.462861 
    2000   -4131.4591   -4131.4591   -4291.9836   -4291.9836    310.54548    310.54548     158314.4     158314.4    904.70954    904.70954 
Loop time of 54.5516 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.584 ns/day, 15.153 hours/ns, 18.331 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.635     | 53.635     | 53.635     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31249    | 0.31249    | 0.31249    |   0.0 |  0.57
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.51756    | 0.51756    | 0.51756    |   0.0 |  0.95
Other   |            | 0.08693    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.74911e+06 ave 3.74911e+06 max 3.74911e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3749108
Ave neighs/atom = 937.277
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) = 20.94 | 20.94 | 20.94 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -4131.4591   -4131.4591   -4291.9836   -4291.9836    310.54548    310.54548     158314.4     158314.4    904.70954    904.70954 
    3000   -4123.6469   -4123.6469   -4285.0082   -4285.0082    312.16437    312.16437    158798.69    158798.69    209.47105    209.47105 
Loop time of 54.1966 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.594 ns/day, 15.055 hours/ns, 18.451 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    | 53.462     | 53.462     | 53.462     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.33208    | 0.33208    | 0.33208    |   0.0 |  0.61
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.35549    | 0.35549    | 0.35549    |   0.0 |  0.66
Other   |            | 0.04711    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.76093e+06 ave 3.76093e+06 max 3.76093e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3760930
Ave neighs/atom = 940.232
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -4123.6469   -4123.6469   -4285.0082   -4285.0082    312.16437    312.16437    158798.69    158798.69    209.47105    209.47105 
    4000   -4134.2332   -4134.2332   -4290.5575   -4290.5575    302.41986    302.41986    158558.45    158558.45    422.35886    422.35886 
Loop time of 53.0414 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.629 ns/day, 14.734 hours/ns, 18.853 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.446     | 52.446     | 52.446     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27307    | 0.27307    | 0.27307    |   0.0 |  0.51
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.27636    | 0.27636    | 0.27636    |   0.0 |  0.52
Other   |            | 0.04578    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.75399e+06 ave 3.75399e+06 max 3.75399e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3753992
Ave neighs/atom = 938.498
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) = 20.94 | 20.94 | 20.94 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -4134.2332   -4134.2332   -4290.5575   -4290.5575    302.41986    302.41986    158558.45    158558.45    422.35886    422.35886 
    5000   -4121.4947   -4121.4947   -4284.2814   -4284.2814    314.92197    314.92197    159035.77    159035.77   -257.17576   -257.17576 
Loop time of 49.0585 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.761 ns/day, 13.627 hours/ns, 20.384 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.361     | 48.361     | 48.361     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23221    | 0.23221    | 0.23221    |   0.0 |  0.47
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.39924    | 0.39924    | 0.39924    |   0.0 |  0.81
Other   |            | 0.06642    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.75768e+06 ave 3.75768e+06 max 3.75768e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3757678
Ave neighs/atom = 939.419
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 = 313.771803766536, Press = 25.8471499131699
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -4121.4947   -4121.4947   -4284.2814   -4284.2814    314.92197    314.92197    159035.77    159035.77   -257.17576   -257.17576 
    6000   -4129.4184   -4129.4184    -4291.501    -4291.501    313.55978    313.55978     158659.4     158659.4    176.64162    176.64162 
Loop time of 45.1541 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.913 ns/day, 12.543 hours/ns, 22.146 timesteps/s
50.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.538     | 44.538     | 44.538     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14155    | 0.14155    | 0.14155    |   0.0 |  0.31
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40867    | 0.40867    | 0.40867    |   0.0 |  0.91
Other   |            | 0.06582    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.75091e+06 ave 3.75091e+06 max 3.75091e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3750906
Ave neighs/atom = 937.726
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 = 313.918313550627, Press = -5.98670306644579
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -4129.4184   -4129.4184    -4291.501    -4291.501    313.55978    313.55978     158659.4     158659.4    176.64162    176.64162 
    7000   -4126.2355   -4126.2355   -4288.1962   -4288.1962    313.32401    313.32401    158747.05    158747.05    158.24227    158.24227 
Loop time of 49.4876 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.746 ns/day, 13.747 hours/ns, 20.207 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    | 48.957     | 48.957     | 48.957     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12201    | 0.12201    | 0.12201    |   0.0 |  0.25
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.34207    | 0.34207    | 0.34207    |   0.0 |  0.69
Other   |            | 0.0662     |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.75642e+06 ave 3.75642e+06 max 3.75642e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3756416
Ave neighs/atom = 939.104
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 = 313.370581231062, Press = -6.03106717523851
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -4126.2355   -4126.2355   -4288.1962   -4288.1962    313.32401    313.32401    158747.05    158747.05    158.24227    158.24227 
    8000   -4125.7584   -4125.7584   -4284.8702   -4284.8702    307.81264    307.81264    158780.69    158780.69    253.41858    253.41858 
Loop time of 46.5671 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.855 ns/day, 12.935 hours/ns, 21.474 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.955     | 45.955     | 45.955     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20205    | 0.20205    | 0.20205    |   0.0 |  0.43
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.30255    | 0.30255    | 0.30255    |   0.0 |  0.65
Other   |            | 0.1074     |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.75523e+06 ave 3.75523e+06 max 3.75523e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3755234
Ave neighs/atom = 938.808
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 = 313.378681656061, Press = 3.88789406212493
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -4125.7584   -4125.7584   -4284.8702   -4284.8702    307.81264    307.81264    158780.69    158780.69    253.41858    253.41858 
    9000   -4125.0537   -4125.0537   -4288.2532   -4288.2532    315.72054    315.72054    158708.79    158708.79    248.23685    248.23685 
Loop time of 47.339 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.825 ns/day, 13.150 hours/ns, 21.124 timesteps/s
48.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.814     | 46.814     | 46.814     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18223    | 0.18223    | 0.18223    |   0.0 |  0.38
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29713    | 0.29713    | 0.29713    |   0.0 |  0.63
Other   |            | 0.04589    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.75441e+06 ave 3.75441e+06 max 3.75441e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3754412
Ave neighs/atom = 938.603
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 = 313.039404865073, Press = -1.26656148994024
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -4125.0537   -4125.0537   -4288.2532   -4288.2532    315.72054    315.72054    158708.79    158708.79    248.23685    248.23685 
   10000   -4125.5656   -4125.5656   -4286.4316   -4286.4316     311.2063     311.2063    158938.88    158938.88   -187.14021   -187.14021 
Loop time of 44.8385 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.927 ns/day, 12.455 hours/ns, 22.302 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.349     | 44.349     | 44.349     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20197    | 0.20197    | 0.20197    |   0.0 |  0.45
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.24159    | 0.24159    | 0.24159    |   0.0 |  0.54
Other   |            | 0.04596    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.75615e+06 ave 3.75615e+06 max 3.75615e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3756148
Ave neighs/atom = 939.037
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 = 313.096843474896, Press = 0.573623676962348
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -4125.5656   -4125.5656   -4286.4316   -4286.4316     311.2063     311.2063    158938.88    158938.88   -187.14021   -187.14021 
   11000   -4128.6178   -4128.6178   -4291.0285   -4291.0285    314.19449    314.19449    158857.27    158857.27   -252.07824   -252.07824 
Loop time of 45.566 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.896 ns/day, 12.657 hours/ns, 21.946 timesteps/s
50.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.035     | 45.035     | 45.035     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1818     | 0.1818     | 0.1818     |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28268    | 0.28268    | 0.28268    |   0.0 |  0.62
Other   |            | 0.06629    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.75228e+06 ave 3.75228e+06 max 3.75228e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3752278
Ave neighs/atom = 938.069
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 = 313.240141468271, Press = 0.502505247189355
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -4128.6178   -4128.6178   -4291.0285   -4291.0285    314.19449    314.19449    158857.27    158857.27   -252.07824   -252.07824 
   12000   -4124.2981   -4124.2981   -4286.1626   -4286.1626    313.13801    313.13801    158800.08    158800.08    156.58531    156.58531 
Loop time of 48.6734 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.775 ns/day, 13.520 hours/ns, 20.545 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.734     | 47.734     | 47.734     |   0.0 | 98.07
Neigh   | 0.16403    | 0.16403    | 0.16403    |   0.0 |  0.34
Comm    | 0.3057     | 0.3057     | 0.3057     |   0.0 |  0.63
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40261    | 0.40261    | 0.40261    |   0.0 |  0.83
Other   |            | 0.0667     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.75555e+06 ave 3.75555e+06 max 3.75555e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3755550
Ave neighs/atom = 938.888
Neighbor list builds = 1
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 = 313.047270549787, Press = 0.310877177935361
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -4124.2981   -4124.2981   -4286.1626   -4286.1626    313.13801    313.13801    158800.08    158800.08    156.58531    156.58531 
   13000   -4127.2736   -4127.2736   -4288.2984   -4288.2984    311.51337    311.51337    158855.89    158855.89   -101.82412   -101.82412 
Loop time of 45.212 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.911 ns/day, 12.559 hours/ns, 22.118 timesteps/s
50.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.613     | 44.613     | 44.613     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22176    | 0.22176    | 0.22176    |   0.0 |  0.49
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34177    | 0.34177    | 0.34177    |   0.0 |  0.76
Other   |            | 0.03597    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.75375e+06 ave 3.75375e+06 max 3.75375e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3753754
Ave neighs/atom = 938.438
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 = 312.885911310574, Press = -1.75769022798341
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -4127.2736   -4127.2736   -4288.2984   -4288.2984    311.51337    311.51337    158855.89    158855.89   -101.82412   -101.82412 
   14000   -4125.5904   -4125.5904   -4287.5696   -4287.5696     313.3598     313.3598    158871.08    158871.08   -74.291451   -74.291451 
Loop time of 43.737 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.975 ns/day, 12.149 hours/ns, 22.864 timesteps/s
52.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 43.164     | 43.164     | 43.164     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22406    | 0.22406    | 0.22406    |   0.0 |  0.51
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32236    | 0.32236    | 0.32236    |   0.0 |  0.74
Other   |            | 0.02615    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.75343e+06 ave 3.75343e+06 max 3.75343e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3753426
Ave neighs/atom = 938.356
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 = 312.854173360308, Press = 1.41700607125298
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 20.94 | 20.94 | 20.94 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -4125.5904   -4125.5904   -4287.5696   -4287.5696     313.3598     313.3598    158871.08    158871.08   -74.291451   -74.291451 
   15000    -4125.051    -4125.051   -4287.3348   -4287.3348    313.94896    313.94896    158638.87    158638.87    438.26488    438.26488 
Loop time of 43.3649 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.992 ns/day, 12.046 hours/ns, 23.060 timesteps/s
52.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.794     | 42.794     | 42.794     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16216    | 0.16216    | 0.16216    |   0.0 |  0.37
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.31245    | 0.31245    | 0.31245    |   0.0 |  0.72
Other   |            | 0.09642    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    17437 ave 17437 max 17437 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:  3.75322e+06 ave 3.75322e+06 max 3.75322e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 3753216
Ave neighs/atom = 938.304
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
158818.11601991

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0