# 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 5.429401934146881*${_u_distance}
variable latticeconst_converted equal 5.429401934146881*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.42940193414688
Lattice spacing in x,y,z = 5.4294 5.4294 5.4294
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.294 54.294 54.294)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000813961 secs

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

# specify which KIM Model to use
pair_style    kim MFF_MistriotisFlytzanisFarantos_1989_Si__MO_080526771943_001
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Si
mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160050.11109082    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160050.11109082/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160050.11109082/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160050.11109082/(1*1*${_u_distance})
variable      V0_metal equal 160050.11109082/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160050.11109082*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160050.11109082 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 = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36757.578   -36757.578   -37040.002   -37040.002       273.15       273.15    160050.11    160050.11    1884.7893    1884.7893 
    1000   -36449.687   -36449.687   -36732.045   -36732.045    273.08604    273.08604    161103.54    161103.54   -709.20633   -709.20633 
Loop time of 133.027 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.649 ns/day, 36.952 hours/ns, 7.517 timesteps/s
54.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.2      | 132.2      | 132.2      |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10574    | 0.10574    | 0.10574    |   0.0 |  0.08
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.6459     | 0.6459     | 0.6459     |   0.0 |  0.49
Other   |            | 0.07746    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 34
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36449.687   -36449.687   -36732.045   -36732.045    273.08604    273.08604    161103.54    161103.54   -709.20633   -709.20633 
    2000   -36479.313   -36479.313   -36765.713   -36765.713    276.99551    276.99551    160911.44    160911.44    118.63369    118.63369 
Loop time of 143.377 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.603 ns/day, 39.827 hours/ns, 6.975 timesteps/s
58.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.67     | 142.67     | 142.67     |   0.0 | 99.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09827    | 0.09827    | 0.09827    |   0.0 |  0.07
Output  | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 |   0.0 |  0.00
Modify  | 0.55159    | 0.55159    | 0.55159    |   0.0 |  0.38
Other   |            | 0.05857    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272268 ave 272268 max 272268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272268
Ave neighs/atom = 34.0335
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36479.313   -36479.313   -36765.713   -36765.713    276.99551    276.99551    160911.44    160911.44    118.63369    118.63369 
    3000   -36465.167   -36465.167   -36748.961   -36748.961    274.47512    274.47512    160942.76    160942.76    144.40281    144.40281 
Loop time of 151.264 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.571 ns/day, 42.018 hours/ns, 6.611 timesteps/s
55.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 150.55     | 150.55     | 150.55     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07711    | 0.07711    | 0.07711    |   0.0 |  0.05
Output  | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 |   0.0 |  0.00
Modify  | 0.55925    | 0.55925    | 0.55925    |   0.0 |  0.37
Other   |            | 0.07828    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272218 ave 272218 max 272218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272218
Ave neighs/atom = 34.0273
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36465.167   -36465.167   -36748.961   -36748.961    274.47512    274.47512    160942.76    160942.76    144.40281    144.40281 
    4000   -36470.964   -36470.964   -36768.971   -36768.971    288.22109    288.22109    161000.82    161000.82   -449.13402   -449.13402 
Loop time of 141.189 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.612 ns/day, 39.219 hours/ns, 7.083 timesteps/s
59.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.58     | 140.58     | 140.58     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.058095   | 0.058095   | 0.058095   |   0.0 |  0.04
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.51208    | 0.51208    | 0.51208    |   0.0 |  0.36
Other   |            | 0.03896    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272212 ave 272212 max 272212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272212
Ave neighs/atom = 34.0265
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) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36470.964   -36470.964   -36768.971   -36768.971    288.22109    288.22109    161000.82    161000.82   -449.13402   -449.13402 
    5000   -36471.581   -36471.581    -36756.91    -36756.91     275.9598     275.9598    160871.23    160871.23    502.68302    502.68302 
Loop time of 144.626 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.597 ns/day, 40.174 hours/ns, 6.914 timesteps/s
58.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 143.85     | 143.85     | 143.85     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11753    | 0.11753    | 0.11753    |   0.0 |  0.08
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.59972    | 0.59972    | 0.59972    |   0.0 |  0.41
Other   |            | 0.05835    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272230 ave 272230 max 272230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272230
Ave neighs/atom = 34.0288
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 = 273.532337348808, Press = -72.9606631279013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36471.581   -36471.581    -36756.91    -36756.91     275.9598     275.9598    160871.23    160871.23    502.68302    502.68302 
    6000   -36466.355   -36466.355   -36751.377   -36751.377     275.6628     275.6628    161072.72    161072.72   -757.28032   -757.28032 
Loop time of 147.746 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.585 ns/day, 41.040 hours/ns, 6.768 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 147.11     | 147.11     | 147.11     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097581   | 0.097581   | 0.097581   |   0.0 |  0.07
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.50399    | 0.50399    | 0.50399    |   0.0 |  0.34
Other   |            | 0.0384     |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272236 ave 272236 max 272236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272236
Ave neighs/atom = 34.0295
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 = 272.757757601103, Press = -23.675423967983
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36466.355   -36466.355   -36751.377   -36751.377     275.6628     275.6628    161072.72    161072.72   -757.28032   -757.28032 
    7000   -36474.729   -36474.729   -36744.535   -36744.535    260.94636    260.94636     160907.4     160907.4    352.52869    352.52869 
Loop time of 174.282 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.496 ns/day, 48.412 hours/ns, 5.738 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    | 173.32     | 173.32     | 173.32     |   0.0 | 99.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13615    | 0.13615    | 0.13615    |   0.0 |  0.08
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.75363    | 0.75363    | 0.75363    |   0.0 |  0.43
Other   |            | 0.07679    |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272256 ave 272256 max 272256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272256
Ave neighs/atom = 34.032
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 = 273.060835458488, Press = 8.83018919851099
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36474.729   -36474.729   -36744.535   -36744.535    260.94636    260.94636     160907.4     160907.4    352.52869    352.52869 
    8000   -36465.494   -36465.494    -36744.58    -36744.58    269.92143    269.92143    160926.77    160926.77    290.43354    290.43354 
Loop time of 178.436 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.484 ns/day, 49.566 hours/ns, 5.604 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 177.48     | 177.48     | 177.48     |   0.0 | 99.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12993    | 0.12993    | 0.12993    |   0.0 |  0.07
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.7721     | 0.7721     | 0.7721     |   0.0 |  0.43
Other   |            | 0.05626    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272256 ave 272256 max 272256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272256
Ave neighs/atom = 34.032
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 = 273.076334285202, Press = -5.91411424070621
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36465.494   -36465.494    -36744.58    -36744.58    269.92143    269.92143    160926.77    160926.77    290.43354    290.43354 
    9000   -36473.803   -36473.803   -36755.825   -36755.825    272.76157    272.76157    160996.47    160996.47   -338.91483   -338.91483 
Loop time of 176.617 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.489 ns/day, 49.060 hours/ns, 5.662 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 175.82     | 175.82     | 175.82     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095182   | 0.095182   | 0.095182   |   0.0 |  0.05
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.6615     | 0.6615     | 0.6615     |   0.0 |  0.37
Other   |            | 0.03654    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272342 ave 272342 max 272342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272342
Ave neighs/atom = 34.0427
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 = 273.053338822677, Press = -1.29113478952188
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36473.803   -36473.803   -36755.825   -36755.825    272.76157    272.76157    160996.47    160996.47   -338.91483   -338.91483 
   10000    -36468.27    -36468.27   -36745.663   -36745.663    268.28487    268.28487    160900.43    160900.43    430.80186    430.80186 
Loop time of 173.159 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.499 ns/day, 48.100 hours/ns, 5.775 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 172.59     | 172.59     | 172.59     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055081   | 0.055081   | 0.055081   |   0.0 |  0.03
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.47974    | 0.47974    | 0.47974    |   0.0 |  0.28
Other   |            | 0.03623    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272234 ave 272234 max 272234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272234
Ave neighs/atom = 34.0292
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 = 273.134123936868, Press = -0.959938004965215
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -36468.27    -36468.27   -36745.663   -36745.663    268.28487    268.28487    160900.43    160900.43    430.80186    430.80186 
   11000   -36466.621   -36466.621   -36745.552   -36745.552    269.77168    269.77168    161011.07    161011.07   -294.73889   -294.73889 
Loop time of 176.957 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.488 ns/day, 49.155 hours/ns, 5.651 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 176.06     | 176.06     | 176.06     |   0.0 | 99.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15529    | 0.15529    | 0.15529    |   0.0 |  0.09
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.62162    | 0.62162    | 0.62162    |   0.0 |  0.35
Other   |            | 0.117      |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272226 ave 272226 max 272226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272226
Ave neighs/atom = 34.0282
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 = 273.092757736304, Press = -3.29885934433481
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36466.621   -36466.621   -36745.552   -36745.552    269.77168    269.77168    161011.07    161011.07   -294.73889   -294.73889 
   12000   -36474.182   -36474.182   -36755.244   -36755.244    271.83268    271.83268    160956.87    160956.87   -62.708775   -62.708775 
Loop time of 148.656 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.581 ns/day, 41.293 hours/ns, 6.727 timesteps/s
56.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 147.92     | 147.92     | 147.92     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17082    | 0.17082    | 0.17082    |   0.0 |  0.11
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.53228    | 0.53228    | 0.53228    |   0.0 |  0.36
Other   |            | 0.03684    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272284 ave 272284 max 272284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272284
Ave neighs/atom = 34.0355
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 = 272.995104896878, Press = 2.00112463292036
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36474.182   -36474.182   -36755.244   -36755.244    271.83268    271.83268    160956.87    160956.87   -62.708775   -62.708775 
   13000   -36470.438   -36470.438   -36748.957   -36748.957    269.37351    269.37351    160857.89    160857.89    673.67921    673.67921 
Loop time of 161.446 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.535 ns/day, 44.846 hours/ns, 6.194 timesteps/s
51.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 160.75     | 160.75     | 160.75     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070593   | 0.070593   | 0.070593   |   0.0 |  0.04
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.58397    | 0.58397    | 0.58397    |   0.0 |  0.36
Other   |            | 0.03707    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272186 ave 272186 max 272186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272186
Ave neighs/atom = 34.0232
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 = 272.921851345476, Press = -3.10051456758829
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36470.438   -36470.438   -36748.957   -36748.957    269.37351    269.37351    160857.89    160857.89    673.67921    673.67921 
   14000   -36469.888   -36469.888   -36749.995   -36749.995    270.90915    270.90915    161029.15    161029.15   -466.93958   -466.93958 
Loop time of 154.402 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.560 ns/day, 42.889 hours/ns, 6.477 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 153.47     | 153.47     | 153.47     |   0.0 | 99.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12827    | 0.12827    | 0.12827    |   0.0 |  0.08
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.72763    | 0.72763    | 0.72763    |   0.0 |  0.47
Other   |            | 0.07742    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272294 ave 272294 max 272294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272294
Ave neighs/atom = 34.0367
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 = 272.928231740995, Press = -0.558851215850229
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36469.888   -36469.888   -36749.995   -36749.995    270.90915    270.90915    161029.15    161029.15   -466.93958   -466.93958 
   15000   -36470.841   -36470.841   -36747.629   -36747.629    267.69908    267.69908    160927.42    160927.42    214.71412    214.71412 
Loop time of 149.984 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.576 ns/day, 41.662 hours/ns, 6.667 timesteps/s
56.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 149.15     | 149.15     | 149.15     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057365   | 0.057365   | 0.057365   |   0.0 |  0.04
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.62766    | 0.62766    | 0.62766    |   0.0 |  0.42
Other   |            | 0.1482     |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272228 ave 272228 max 272228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272228
Ave neighs/atom = 34.0285
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 = 273.076280543893, Press = -0.681397476623597
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36470.841   -36470.841   -36747.629   -36747.629    267.69908    267.69908    160927.42    160927.42    214.71412    214.71412 
   16000   -36467.516   -36467.516    -36751.27    -36751.27    274.43605    274.43605    160983.45    160983.45   -170.40532   -170.40532 
Loop time of 159.407 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.542 ns/day, 44.280 hours/ns, 6.273 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    | 158.67     | 158.67     | 158.67     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079444   | 0.079444   | 0.079444   |   0.0 |  0.05
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.54418    | 0.54418    | 0.54418    |   0.0 |  0.34
Other   |            | 0.1171     |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272292 ave 272292 max 272292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272292
Ave neighs/atom = 34.0365
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 = 273.074999516037, Press = -1.03916853151966
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36467.516   -36467.516    -36751.27    -36751.27    274.43605    274.43605    160983.45    160983.45   -170.40532   -170.40532 
   17000   -36472.342   -36472.342   -36751.191   -36751.191    269.69256    269.69256    160937.32    160937.32    114.83633    114.83633 
Loop time of 185.352 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.466 ns/day, 51.487 hours/ns, 5.395 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 184.2      | 184.2      | 184.2      |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094631   | 0.094631   | 0.094631   |   0.0 |  0.05
Output  | 0.02011    | 0.02011    | 0.02011    |   0.0 |  0.01
Modify  | 0.98416    | 0.98416    | 0.98416    |   0.0 |  0.53
Other   |            | 0.05656    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 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:  272258 ave 272258 max 272258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272258
Ave neighs/atom = 34.0322
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
160954.422348721

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0