# 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 4.061213478446007*${_u_distance}
variable latticeconst_converted equal 4.061213478446007*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.06121347844601
Lattice spacing in x,y,z = 4.06121 4.06121 4.06121
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.6121 40.6121 40.6121)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0203881 secs

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

# specify which KIM Model to use
pair_style    kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Al__MO_411898953661_003
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66983.4414171395    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66983.4414171395/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66983.4414171395/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66983.4414171395/(1*1*${_u_distance})
variable      V0_metal equal 66983.4414171395/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66983.4414171395*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66983.4414171395 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 = 9.80032
  ghost atom cutoff = 9.80032
  binsize = 4.90016, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.80032
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -10660.47    -10660.47   -10801.664   -10801.664       273.15       273.15    66983.441    66983.441    2251.4621    2251.4621 
    1000    -10506.71    -10506.71   -10652.854   -10652.854    282.72494    282.72494    67826.429    67826.429    580.25214    580.25214 
Loop time of 44.9289 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.923 ns/day, 12.480 hours/ns, 22.257 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    | 44.366     | 44.366     | 44.366     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16036    | 0.16036    | 0.16036    |   0.0 |  0.36
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.34207    | 0.34207    | 0.34207    |   0.0 |  0.76
Other   |            | 0.06079    |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  896000 ave 896000 max 896000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 896000
Ave neighs/atom = 224
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -10506.71    -10506.71   -10652.854   -10652.854    282.72494    282.72494    67826.429    67826.429    580.25214    580.25214 
    2000   -10519.038   -10519.038   -10656.213   -10656.213     265.3739     265.3739    67855.209    67855.209    42.009569    42.009569 
Loop time of 44.0965 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.959 ns/day, 12.249 hours/ns, 22.678 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    | 43.389     | 43.389     | 43.389     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15308    | 0.15308    | 0.15308    |   0.0 |  0.35
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.51428    | 0.51428    | 0.51428    |   0.0 |  1.17
Other   |            | 0.04051    |            |       |  0.09

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  898608 ave 898608 max 898608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898608
Ave neighs/atom = 224.652
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -10519.038   -10519.038   -10656.213   -10656.213     265.3739     265.3739    67855.209    67855.209    42.009569    42.009569 
    3000   -10513.327   -10513.327   -10655.955   -10655.955    275.92333    275.92333    67848.729    67848.729    200.03927    200.03927 
Loop time of 45.0647 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.917 ns/day, 12.518 hours/ns, 22.190 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.385     | 44.385     | 44.385     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18458    | 0.18458    | 0.18458    |   0.0 |  0.41
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.45406    | 0.45406    | 0.45406    |   0.0 |  1.01
Other   |            | 0.0406     |            |       |  0.09

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  898812 ave 898812 max 898812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898812
Ave neighs/atom = 224.703
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -10513.327   -10513.327   -10655.955   -10655.955    275.92333    275.92333    67848.729    67848.729    200.03927    200.03927 
    4000   -10514.765   -10514.765   -10654.583   -10654.583    270.48864    270.48864    67826.331    67826.331    452.29076    452.29076 
Loop time of 44.7088 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.933 ns/day, 12.419 hours/ns, 22.367 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.224     | 44.224     | 44.224     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050501   | 0.050501   | 0.050501   |   0.0 |  0.11
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.37356    | 0.37356    | 0.37356    |   0.0 |  0.84
Other   |            | 0.0605     |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  898886 ave 898886 max 898886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898886
Ave neighs/atom = 224.721
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) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -10514.765   -10514.765   -10654.583   -10654.583    270.48864    270.48864    67826.331    67826.331    452.29076    452.29076 
    5000   -10515.487   -10515.487   -10654.468   -10654.468    268.86824    268.86824    67804.089    67804.089    659.86637    659.86637 
Loop time of 43.2598 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.997 ns/day, 12.017 hours/ns, 23.116 timesteps/s
39.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.715     | 42.715     | 42.715     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15085    | 0.15085    | 0.15085    |   0.0 |  0.35
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.33361    | 0.33361    | 0.33361    |   0.0 |  0.77
Other   |            | 0.0604     |            |       |  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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  898942 ave 898942 max 898942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898942
Ave neighs/atom = 224.736
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 = 272.087574585217, Press = -4.61197496004461
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -10515.487   -10515.487   -10654.468   -10654.468    268.86824    268.86824    67804.089    67804.089    659.86637    659.86637 
    6000    -10514.48    -10514.48   -10655.697   -10655.697    273.19434    273.19434    67795.548    67795.548    693.04854    693.04854 
Loop time of 41.7511 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.069 ns/day, 11.598 hours/ns, 23.951 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.132     | 41.132     | 41.132     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1906     | 0.1906     | 0.1906     |   0.0 |  0.46
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37816    | 0.37816    | 0.37816    |   0.0 |  0.91
Other   |            | 0.05042    |            |       |  0.12

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  899022 ave 899022 max 899022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899022
Ave neighs/atom = 224.756
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 = 272.899583074294, Press = -13.8305422932611
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -10514.48    -10514.48   -10655.697   -10655.697    273.19434    273.19434    67795.548    67795.548    693.04854    693.04854 
    7000    -10513.59    -10513.59   -10654.164   -10654.164    271.95025    271.95025    67939.443    67939.443   -670.09802   -670.09802 
Loop time of 51.2437 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.686 ns/day, 14.234 hours/ns, 19.515 timesteps/s
33.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.653     | 50.653     | 50.653     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13102    | 0.13102    | 0.13102    |   0.0 |  0.26
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.41874    | 0.41874    | 0.41874    |   0.0 |  0.82
Other   |            | 0.04054    |            |       |  0.08

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  899000 ave 899000 max 899000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 899000
Ave neighs/atom = 224.75
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 = 273.023656550838, Press = -14.7833188449014
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -10513.59    -10513.59   -10654.164   -10654.164    271.95025    271.95025    67939.443    67939.443   -670.09802   -670.09802 
    8000    -10515.59    -10515.59   -10656.288   -10656.288    272.19002    272.19002     67961.33     67961.33   -1026.3331   -1026.3331 
Loop time of 51.5544 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.676 ns/day, 14.321 hours/ns, 19.397 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.823     | 50.823     | 50.823     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0911     | 0.0911     | 0.0911     |   0.0 |  0.18
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.5594     | 0.5594     | 0.5594     |   0.0 |  1.09
Other   |            | 0.08067    |            |       |  0.16

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  898144 ave 898144 max 898144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898144
Ave neighs/atom = 224.536
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 = 273.242665244145, Press = 6.27334514390719
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -10515.59    -10515.59   -10656.288   -10656.288    272.19002    272.19002     67961.33     67961.33   -1026.3331   -1026.3331 
    9000   -10518.147   -10518.147   -10659.317   -10659.317      273.103      273.103    67843.574    67843.574    30.670546    30.670546 
Loop time of 51.3847 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.681 ns/day, 14.274 hours/ns, 19.461 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.732     | 50.732     | 50.732     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17132    | 0.17132    | 0.17132    |   0.0 |  0.33
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.44024    | 0.44024    | 0.44024    |   0.0 |  0.86
Other   |            | 0.04091    |            |       |  0.08

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  897852 ave 897852 max 897852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 897852
Ave neighs/atom = 224.463
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 = 273.482132046868, Press = 5.06420280047098
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -10518.147   -10518.147   -10659.317   -10659.317      273.103      273.103    67843.574    67843.574    30.670546    30.670546 
   10000   -10512.585   -10512.585   -10654.929   -10654.929    275.37352    275.37352    67851.046    67851.046    176.06329    176.06329 
Loop time of 51.5154 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.677 ns/day, 14.310 hours/ns, 19.412 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.924     | 50.924     | 50.924     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17145    | 0.17145    | 0.17145    |   0.0 |  0.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.39927    | 0.39927    | 0.39927    |   0.0 |  0.78
Other   |            | 0.02055    |            |       |  0.04

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  898706 ave 898706 max 898706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898706
Ave neighs/atom = 224.677
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 = 273.218018551673, Press = 1.39435553393356
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -10512.585   -10512.585   -10654.929   -10654.929    275.37352    275.37352    67851.046    67851.046    176.06329    176.06329 
   11000    -10514.76    -10514.76   -10655.166   -10655.166    271.62594    271.62594    67832.722    67832.722    315.81155    315.81155 
Loop time of 51.3602 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.682 ns/day, 14.267 hours/ns, 19.470 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.668     | 50.668     | 50.668     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1115     | 0.1115     | 0.1115     |   0.0 |  0.22
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.49997    | 0.49997    | 0.49997    |   0.0 |  0.97
Other   |            | 0.08073    |            |       |  0.16

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  898492 ave 898492 max 898492 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898492
Ave neighs/atom = 224.623
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 = 273.233349323791, Press = -2.94868418605168
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -10514.76    -10514.76   -10655.166   -10655.166    271.62594    271.62594    67832.722    67832.722    315.81155    315.81155 
   12000   -10511.945   -10511.945   -10653.732   -10653.732    274.29647    274.29647    67900.994    67900.994   -310.41972   -310.41972 
Loop time of 50.2958 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.718 ns/day, 13.971 hours/ns, 19.882 timesteps/s
33.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.741     | 49.741     | 49.741     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11094    | 0.11094    | 0.11094    |   0.0 |  0.22
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.38376    | 0.38376    | 0.38376    |   0.0 |  0.76
Other   |            | 0.06047    |            |       |  0.12

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  898644 ave 898644 max 898644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898644
Ave neighs/atom = 224.661
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.244407034267, Press = -4.35283982632759
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -10511.945   -10511.945   -10653.732   -10653.732    274.29647    274.29647    67900.994    67900.994   -310.41972   -310.41972 
   13000   -10520.053   -10520.053   -10658.225   -10658.225    267.30184    267.30184    67934.497    67934.497   -903.86887   -903.86887 
Loop time of 49.2571 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.754 ns/day, 13.683 hours/ns, 20.302 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    | 48.553     | 48.553     | 48.553     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14819    | 0.14819    | 0.14819    |   0.0 |  0.30
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.535      | 0.535      | 0.535      |   0.0 |  1.09
Other   |            | 0.02054    |            |       |  0.04

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  898536 ave 898536 max 898536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898536
Ave neighs/atom = 224.634
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 = 273.049739453337, Press = -1.00833971004127
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -10520.053   -10520.053   -10658.225   -10658.225    267.30184    267.30184    67934.497    67934.497   -903.86887   -903.86887 
   14000   -10513.834   -10513.834   -10654.307   -10654.307    271.75514    271.75514    67933.068    67933.068   -611.00279   -611.00279 
Loop time of 49.11 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.759 ns/day, 13.642 hours/ns, 20.362 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.389     | 48.389     | 48.389     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1413     | 0.1413     | 0.1413     |   0.0 |  0.29
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.49889    | 0.49889    | 0.49889    |   0.0 |  1.02
Other   |            | 0.08074    |            |       |  0.16

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  898170 ave 898170 max 898170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898170
Ave neighs/atom = 224.542
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 = 272.976605051128, Press = 2.62850859999823
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -10513.834   -10513.834   -10654.307   -10654.307    271.75514    271.75514    67933.068    67933.068   -611.00279   -611.00279 
   15000   -10515.324   -10515.324   -10657.872   -10657.872    275.76857    275.76857    67866.332    67866.332   -133.10445   -133.10445 
Loop time of 46.3145 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.866 ns/day, 12.865 hours/ns, 21.592 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    | 45.852     | 45.852     | 45.852     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070958   | 0.070958   | 0.070958   |   0.0 |  0.15
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.33134    | 0.33134    | 0.33134    |   0.0 |  0.72
Other   |            | 0.06057    |            |       |  0.13

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  898334 ave 898334 max 898334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898334
Ave neighs/atom = 224.583
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 = 272.998278518489, Press = 2.03027488233807
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -10515.324   -10515.324   -10657.872   -10657.872    275.76857    275.76857    67866.332    67866.332   -133.10445   -133.10445 
   16000   -10510.567   -10510.567   -10654.905   -10654.905    279.23203    279.23203    67862.741    67862.741    104.13696    104.13696 
Loop time of 48.5745 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.779 ns/day, 13.493 hours/ns, 20.587 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.063     | 48.063     | 48.063     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091232   | 0.091232   | 0.091232   |   0.0 |  0.19
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.37935    | 0.37935    | 0.37935    |   0.0 |  0.78
Other   |            | 0.04059    |            |       |  0.08

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  898690 ave 898690 max 898690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898690
Ave neighs/atom = 224.673
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 = 273.131244368179, Press = 1.84437688179914
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.004 | 7.004 | 7.004 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -10510.567   -10510.567   -10654.905   -10654.905    279.23203    279.23203    67862.741    67862.741    104.13696    104.13696 
   17000   -10514.805   -10514.805   -10654.769   -10654.769    270.76924    270.76924    67823.825    67823.825    428.32884    428.32884 
Loop time of 48.4625 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.783 ns/day, 13.462 hours/ns, 20.634 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.811     | 47.811     | 47.811     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13117    | 0.13117    | 0.13117    |   0.0 |  0.27
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.43958    | 0.43958    | 0.43958    |   0.0 |  0.91
Other   |            | 0.08052    |            |       |  0.17

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  898518 ave 898518 max 898518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 898518
Ave neighs/atom = 224.63
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
67862.4478598146

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0