# 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 2.855279721319676*${_u_distance}
variable latticeconst_converted equal 2.855279721319676*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85527972131968
Lattice spacing in x,y,z = 2.85528 2.85528 2.85528
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.5528 28.5528 28.5528)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000348091 secs

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_Marinica_2007_Fe__MO_466808877130_000
pair_coeff    * * Fe
mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23278.0170915911    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23278.0170915911/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23278.0170915911/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23278.0170915911/(1*1*${_u_distance})
variable      V0_metal equal 23278.0170915911/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23278.0170915911*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23278.0170915911 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.8
  ghost atom cutoff = 7.8
  binsize = 3.9, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8174.2163   -8174.2163   -8244.7958   -8244.7958       273.15       273.15    23278.017    23278.017    3238.5763    3238.5763 
    1000   -8102.6466   -8102.6466   -8173.1013   -8173.1013    272.66699    272.66699    23435.593    23435.593   -2217.3516   -2217.3516 
Loop time of 29.5543 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.923 ns/day, 8.210 hours/ns, 33.836 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.087     | 29.087     | 29.087     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1193     | 0.1193     | 0.1193     |   0.0 |  0.40
Output  | 0.00012612 | 0.00012612 | 0.00012612 |   0.0 |  0.00
Modify  | 0.29117    | 0.29117    | 0.29117    |   0.0 |  0.99
Other   |            | 0.05694    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336000 ave 336000 max 336000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336000
Ave neighs/atom = 168
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8102.6466   -8102.6466   -8173.1013   -8173.1013    272.66699    272.66699    23435.593    23435.593   -2217.3516   -2217.3516 
    2000   -8100.3486   -8100.3486    -8170.812    -8170.812    272.70059    272.70059    23424.737    23424.737    -404.4847    -404.4847 
Loop time of 26.2641 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.290 ns/day, 7.296 hours/ns, 38.075 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.907     | 25.907     | 25.907     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12289    | 0.12289    | 0.12289    |   0.0 |  0.47
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.20029    | 0.20029    | 0.20029    |   0.0 |  0.76
Other   |            | 0.03407    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336010 ave 336010 max 336010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336010
Ave neighs/atom = 168.005
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8100.3486   -8100.3486    -8170.812    -8170.812    272.70059    272.70059    23424.737    23424.737    -404.4847    -404.4847 
    3000   -8104.2264   -8104.2264   -8170.9169   -8170.9169    258.09928    258.09928    23408.805    23408.805   -272.82871   -272.82871 
Loop time of 27.0984 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.188 ns/day, 7.527 hours/ns, 36.903 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.778     | 26.778     | 26.778     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057473   | 0.057473   | 0.057473   |   0.0 |  0.21
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.22771    | 0.22771    | 0.22771    |   0.0 |  0.84
Other   |            | 0.03505    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336014 ave 336014 max 336014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336014
Ave neighs/atom = 168.007
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8104.2264   -8104.2264   -8170.9169   -8170.9169    258.09928    258.09928    23408.805    23408.805   -272.82871   -272.82871 
    4000   -8099.3029   -8099.3029   -8171.5627   -8171.5627    279.65284    279.65284    23373.535    23373.535    2421.1135    2421.1135 
Loop time of 27.7165 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.117 ns/day, 7.699 hours/ns, 36.080 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.456     | 27.456     | 27.456     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057491   | 0.057491   | 0.057491   |   0.0 |  0.21
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.18896    | 0.18896    | 0.18896    |   0.0 |  0.68
Other   |            | 0.01414    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336018 ave 336018 max 336018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336018
Ave neighs/atom = 168.009
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) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8099.3029   -8099.3029   -8171.5627   -8171.5627    279.65284    279.65284    23373.535    23373.535    2421.1135    2421.1135 
    5000   -8103.6758   -8103.6758   -8173.9799   -8173.9799    272.08404    272.08404    23399.964    23399.964    443.60811    443.60811 
Loop time of 27.8888 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.098 ns/day, 7.747 hours/ns, 35.857 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.62      | 27.62      | 27.62      |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059518   | 0.059518   | 0.059518   |   0.0 |  0.21
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.19426    | 0.19426    | 0.19426    |   0.0 |  0.70
Other   |            | 0.01471    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336016 ave 336016 max 336016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336016
Ave neighs/atom = 168.008
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 = 272.377107257831, Press = 417.10332964289
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8103.6758   -8103.6758   -8173.9799   -8173.9799    272.08404    272.08404    23399.964    23399.964    443.60811    443.60811 
    6000   -8101.4621   -8101.4621    -8171.872    -8171.872    272.49353    272.49353    23409.993    23409.993    13.639644    13.639644 
Loop time of 26.3394 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.280 ns/day, 7.317 hours/ns, 37.966 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.934     | 25.934     | 25.934     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15801    | 0.15801    | 0.15801    |   0.0 |  0.60
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.21373    | 0.21373    | 0.21373    |   0.0 |  0.81
Other   |            | 0.03405    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336012 ave 336012 max 336012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336012
Ave neighs/atom = 168.006
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 = 272.932457636422, Press = 39.5944967190737
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8101.4621   -8101.4621    -8171.872    -8171.872    272.49353    272.49353    23409.993    23409.993    13.639644    13.639644 
    7000   -8099.7023   -8099.7023   -8170.5505   -8170.5505     274.1896     274.1896    23419.234    23419.234   -863.06932   -863.06932 
Loop time of 26.5867 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.250 ns/day, 7.385 hours/ns, 37.613 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    | 26.323     | 26.323     | 26.323     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077016   | 0.077016   | 0.077016   |   0.0 |  0.29
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.17291    | 0.17291    | 0.17291    |   0.0 |  0.65
Other   |            | 0.01405    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336010 ave 336010 max 336010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336010
Ave neighs/atom = 168.005
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 = 273.817407195664, Press = -12.5344839832059
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8099.7023   -8099.7023   -8170.5505   -8170.5505     274.1896     274.1896    23419.234    23419.234   -863.06932   -863.06932 
    8000   -8103.4595   -8103.4595   -8173.4909   -8173.4909    271.02863    271.02863    23386.367    23386.367    851.51176    851.51176 
Loop time of 25.2843 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.417 ns/day, 7.023 hours/ns, 39.550 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.898     | 24.898     | 24.898     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096863   | 0.096863   | 0.096863   |   0.0 |  0.38
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.25561    | 0.25561    | 0.25561    |   0.0 |  1.01
Other   |            | 0.03405    |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336010 ave 336010 max 336010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336010
Ave neighs/atom = 168.005
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 = 273.569230418266, Press = -2.33996222022912
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8103.4595   -8103.4595   -8173.4909   -8173.4909    271.02863    271.02863    23386.367    23386.367    851.51176    851.51176 
    9000   -8102.7358   -8102.7358   -8172.0845   -8172.0845    268.38662    268.38662    23379.908    23379.908    2234.6792    2234.6792 
Loop time of 23.4554 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.684 ns/day, 6.515 hours/ns, 42.634 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.234     | 23.234     | 23.234     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076572   | 0.076572   | 0.076572   |   0.0 |  0.33
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.13141    | 0.13141    | 0.13141    |   0.0 |  0.56
Other   |            | 0.01377    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336010 ave 336010 max 336010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336010
Ave neighs/atom = 168.005
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 = 273.186022362533, Press = 11.7290540514596
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8102.7358   -8102.7358   -8172.0845   -8172.0845    268.38662    268.38662    23379.908    23379.908    2234.6792    2234.6792 
   10000   -8101.1176   -8101.1176    -8173.034    -8173.034    278.32377    278.32377      23434.2      23434.2   -1989.1273   -1989.1273 
Loop time of 23.6875 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.647 ns/day, 6.580 hours/ns, 42.216 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.402     | 23.402     | 23.402     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077639   | 0.077639   | 0.077639   |   0.0 |  0.33
Output  | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 |   0.0 |  0.00
Modify  | 0.17377    | 0.17377    | 0.17377    |   0.0 |  0.73
Other   |            | 0.03424    |            |       |  0.14

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336016 ave 336016 max 336016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336016
Ave neighs/atom = 168.008
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 = 272.844163513202, Press = 16.3976993167079
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8101.1176   -8101.1176    -8173.034    -8173.034    278.32377    278.32377      23434.2      23434.2   -1989.1273   -1989.1273 
   11000   -8102.8463   -8102.8463   -8173.1518   -8173.1518    272.08956    272.08956    23436.079    23436.079   -2369.1166   -2369.1166 
Loop time of 24.483 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.529 ns/day, 6.801 hours/ns, 40.845 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    | 24.196     | 24.196     | 24.196     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098201   | 0.098201   | 0.098201   |   0.0 |  0.40
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.17413    | 0.17413    | 0.17413    |   0.0 |  0.71
Other   |            | 0.01459    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336002 ave 336002 max 336002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336002
Ave neighs/atom = 168.001
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 = 272.78592751629, Press = -9.41784251714137
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8102.8463   -8102.8463   -8173.1518   -8173.1518    272.08956    272.08956    23436.079    23436.079   -2369.1166   -2369.1166 
   12000   -8102.3012   -8102.3012   -8173.7797   -8173.7797    276.62936    276.62936     23382.38     23382.38    1876.6202    1876.6202 
Loop time of 24.3641 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.546 ns/day, 6.768 hours/ns, 41.044 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    | 24.081     | 24.081     | 24.081     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096821   | 0.096821   | 0.096821   |   0.0 |  0.40
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.17141    | 0.17141    | 0.17141    |   0.0 |  0.70
Other   |            | 0.0149     |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336016 ave 336016 max 336016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336016
Ave neighs/atom = 168.008
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 = 272.471513873609, Press = -1.33253371317001
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8102.3012   -8102.3012   -8173.7797   -8173.7797    276.62936    276.62936     23382.38     23382.38    1876.6202    1876.6202 
   13000   -8099.9115   -8099.9115   -8170.3001   -8170.3001     272.4114     272.4114    23392.663    23392.663    1398.8311    1398.8311 
Loop time of 23.9168 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.613 ns/day, 6.644 hours/ns, 41.812 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    | 23.636     | 23.636     | 23.636     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099631   | 0.099631   | 0.099631   |   0.0 |  0.42
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.16664    | 0.16664    | 0.16664    |   0.0 |  0.70
Other   |            | 0.01428    |            |       |  0.06

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336014 ave 336014 max 336014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336014
Ave neighs/atom = 168.007
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 = 272.721832474342, Press = 8.9112627689484
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8099.9115   -8099.9115   -8170.3001   -8170.3001     272.4114     272.4114    23392.663    23392.663    1398.8311    1398.8311 
   14000   -8101.3984   -8101.3984   -8172.0096   -8172.0096    273.27296    273.27296    23424.004    23424.004   -981.64521   -981.64521 
Loop time of 22.4762 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.844 ns/day, 6.243 hours/ns, 44.492 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    | 22.079     | 22.079     | 22.079     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077401   | 0.077401   | 0.077401   |   0.0 |  0.34
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.29551    | 0.29551    | 0.29551    |   0.0 |  1.31
Other   |            | 0.02419    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336006 ave 336006 max 336006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336006
Ave neighs/atom = 168.003
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 = 272.890708346336, Press = 5.46160468707199
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8101.3984   -8101.3984   -8172.0096   -8172.0096    273.27296    273.27296    23424.004    23424.004   -981.64521   -981.64521 
   15000   -8099.4581   -8099.4581   -8170.4039   -8170.4039    274.56755    274.56755    23431.452    23431.452   -1440.2267   -1440.2267 
Loop time of 22.3921 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.859 ns/day, 6.220 hours/ns, 44.659 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    | 22.025     | 22.025     | 22.025     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097212   | 0.097212   | 0.097212   |   0.0 |  0.43
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.21599    | 0.21599    | 0.21599    |   0.0 |  0.96
Other   |            | 0.05406    |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336016 ave 336016 max 336016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336016
Ave neighs/atom = 168.008
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 = 273.109825002267, Press = -2.73625276519919
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8099.4581   -8099.4581   -8170.4039   -8170.4039    274.56755    274.56755    23431.452    23431.452   -1440.2267   -1440.2267 
   16000   -8103.0903   -8103.0903   -8173.5218   -8173.5218    272.57719    272.57719    23376.447    23376.447    2206.0988    2206.0988 
Loop time of 22.3398 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.868 ns/day, 6.206 hours/ns, 44.763 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    | 21.974     | 21.974     | 21.974     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097773   | 0.097773   | 0.097773   |   0.0 |  0.44
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.21336    | 0.21336    | 0.21336    |   0.0 |  0.96
Other   |            | 0.05456    |            |       |  0.24

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336014 ave 336014 max 336014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336014
Ave neighs/atom = 168.007
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 = 273.113297007512, Press = -0.856391765144674
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8103.0903   -8103.0903   -8173.5218   -8173.5218    272.57719    272.57719    23376.447    23376.447    2206.0988    2206.0988 
   17000   -8101.1206   -8101.1206   -8173.8355   -8173.8355    281.41431    281.41431    23422.112    23422.112   -1079.6444   -1079.6444 
Loop time of 22.3229 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.870 ns/day, 6.201 hours/ns, 44.797 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    | 21.948     | 21.948     | 21.948     |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13745    | 0.13745    | 0.13745    |   0.0 |  0.62
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.20293    | 0.20293    | 0.20293    |   0.0 |  0.91
Other   |            | 0.03494    |            |       |  0.16

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336008 ave 336008 max 336008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336008
Ave neighs/atom = 168.004
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 = 273.121003349368, Press = 9.36028211355117
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8101.1206   -8101.1206   -8173.8355   -8173.8355    281.41431    281.41431    23422.112    23422.112   -1079.6444   -1079.6444 
   18000   -8102.6374   -8102.6374   -8172.7676   -8172.7676    271.41111    271.41111    23443.915    23443.915   -2564.0613   -2564.0613 
Loop time of 22.5603 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.830 ns/day, 6.267 hours/ns, 44.326 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    | 22.225     | 22.225     | 22.225     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077291   | 0.077291   | 0.077291   |   0.0 |  0.34
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.22296    | 0.22296    | 0.22296    |   0.0 |  0.99
Other   |            | 0.0346     |            |       |  0.15

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 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:  336010 ave 336010 max 336010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 336010
Ave neighs/atom = 168.005
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
23407.9707976688

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0