# 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 3.56700000166893*${_u_distance}
variable latticeconst_converted equal 3.56700000166893*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.56700000166893
Lattice spacing in x,y,z = 3.567 3.567 3.567
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.67 35.67 35.67)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.020807 secs

variable mass_converted equal 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_652425777808_000-files/b'Fe3C_library_Liyanage_2014.meam' Fe C ./SM_652425777808_000-files/b'Fe3C_Liyanage_2014.meam' C
mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 45384.6853267038    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45384.6853267038/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45384.6853267038/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45384.6853267038/(1*1*${_u_distance})
variable      V0_metal equal 45384.6853267038/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45384.6853267038*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45384.6853267038 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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 44.3 | 44.3 | 44.3 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58677.576   -58677.576       -58960       -58960       273.15       273.15    45384.685    45384.685    6646.7435    6646.7435 
    1000   -58362.254   -58362.254   -58652.054   -58652.054    280.28406    280.28406    45711.398    45711.398    3171.5069    3171.5069 
Loop time of 317.496 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.272 ns/day, 88.193 hours/ns, 3.150 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 315.99     | 315.99     | 315.99     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23859    | 0.23859    | 0.23859    |   0.0 |  0.08
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 1.1137     | 1.1137     | 1.1137     |   0.0 |  0.35
Other   |            | 0.1577     |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    760000 ave 760000 max 760000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.52e+06 ave 1.52e+06 max 1.52e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520000
Ave neighs/atom = 190
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) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58362.254   -58362.254   -58652.054   -58652.054    280.28406    280.28406    45711.398    45711.398    3171.5069    3171.5069 
    2000   -58392.712   -58392.712   -58673.864   -58673.864    271.91952    271.91952    45719.704    45719.704    348.31995    348.31995 
Loop time of 328.976 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.263 ns/day, 91.382 hours/ns, 3.040 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    | 327.67     | 327.67     | 327.67     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29153    | 0.29153    | 0.29153    |   0.0 |  0.09
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.95684    | 0.95684    | 0.95684    |   0.0 |  0.29
Other   |            | 0.05983    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759906 ave 759906 max 759906 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51981e+06 ave 1.51981e+06 max 1.51981e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519812
Ave neighs/atom = 189.976
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) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58392.712   -58392.712   -58673.864   -58673.864    271.91952    271.91952    45719.704    45719.704    348.31995    348.31995 
    3000   -58378.218   -58378.218   -58663.883   -58663.883    276.28459    276.28459    45736.591    45736.591   -277.69956   -277.69956 
Loop time of 325.581 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.265 ns/day, 90.439 hours/ns, 3.071 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 324.3      | 324.3      | 324.3      |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30534    | 0.30534    | 0.30534    |   0.0 |  0.09
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.9156     | 0.9156     | 0.9156     |   0.0 |  0.28
Other   |            | 0.05735    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759914 ave 759914 max 759914 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51983e+06 ave 1.51983e+06 max 1.51983e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519828
Ave neighs/atom = 189.978
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) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58378.218   -58378.218   -58663.883   -58663.883    276.28459    276.28459    45736.591    45736.591   -277.69956   -277.69956 
    4000   -58383.897   -58383.897   -58665.424   -58665.424    272.28259    272.28259    45737.964    45737.964   -664.85552   -664.85552 
Loop time of 321.298 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.269 ns/day, 89.249 hours/ns, 3.112 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 320.29     | 320.29     | 320.29     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20187    | 0.20187    | 0.20187    |   0.0 |  0.06
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.71406    | 0.71406    | 0.71406    |   0.0 |  0.22
Other   |            | 0.08735    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759874 ave 759874 max 759874 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519748
Ave neighs/atom = 189.969
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) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58383.897   -58383.897   -58665.424   -58665.424    272.28259    272.28259    45737.964    45737.964   -664.85552   -664.85552 
    5000   -58385.229   -58385.229   -58671.271   -58671.271    276.64889    276.64889    45743.782    45743.782   -1548.6012   -1548.6012 
Loop time of 324.888 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.266 ns/day, 90.247 hours/ns, 3.078 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 323.31     | 323.31     | 323.31     |   0.0 | 99.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30189    | 0.30189    | 0.30189    |   0.0 |  0.09
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 1.0944     | 1.0944     | 1.0944     |   0.0 |  0.34
Other   |            | 0.1777     |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759873 ave 759873 max 759873 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519746
Ave neighs/atom = 189.968
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 = 273.691533060697, Press = 278.02515722564
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58385.229   -58385.229   -58671.271   -58671.271    276.64889    276.64889    45743.782    45743.782   -1548.6012   -1548.6012 
    6000    -58378.94    -58378.94    -58665.23    -58665.23     276.8886     276.8886    45760.289    45760.289   -2526.4141   -2526.4141 
Loop time of 327.027 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.264 ns/day, 90.841 hours/ns, 3.058 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    | 325.63     | 325.63     | 325.63     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28276    | 0.28276    | 0.28276    |   0.0 |  0.09
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.99307    | 0.99307    | 0.99307    |   0.0 |  0.30
Other   |            | 0.1192     |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759910 ave 759910 max 759910 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51982e+06 ave 1.51982e+06 max 1.51982e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519820
Ave neighs/atom = 189.977
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 = 272.765844726563, Press = 2.74595228480411
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -58378.94    -58378.94    -58665.23    -58665.23     276.8886     276.8886    45760.289    45760.289   -2526.4141   -2526.4141 
    7000   -58387.936   -58387.936    -58668.69    -58668.69    271.53503    271.53503    45756.881    45756.881   -2801.6868   -2801.6868 
Loop time of 319.656 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.270 ns/day, 88.793 hours/ns, 3.128 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 318.36     | 318.36     | 318.36     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24257    | 0.24257    | 0.24257    |   0.0 |  0.08
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.93274    | 0.93274    | 0.93274    |   0.0 |  0.29
Other   |            | 0.1168     |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759877 ave 759877 max 759877 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519754
Ave neighs/atom = 189.969
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 = 273.080534128175, Press = -24.1425959510469
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58387.936   -58387.936    -58668.69    -58668.69    271.53503    271.53503    45756.881    45756.881   -2801.6868   -2801.6868 
    8000   -58378.355   -58378.355   -58664.623   -58664.623    276.86768    276.86768    45740.829    45740.829    -668.0974    -668.0974 
Loop time of 323.332 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.267 ns/day, 89.814 hours/ns, 3.093 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 322.07     | 322.07     | 322.07     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24206    | 0.24206    | 0.24206    |   0.0 |  0.07
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.95838    | 0.95838    | 0.95838    |   0.0 |  0.30
Other   |            | 0.05754    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759881 ave 759881 max 759881 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51976e+06 ave 1.51976e+06 max 1.51976e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519762
Ave neighs/atom = 189.97
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 = 273.091427708601, Press = -16.0741635120017
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58378.355   -58378.355   -58664.623   -58664.623    276.86768    276.86768    45740.829    45740.829    -668.0974    -668.0974 
    9000    -58386.46    -58386.46   -58665.373   -58665.373    269.75434    269.75434    45722.439    45722.439    862.92571    862.92571 
Loop time of 323.242 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.267 ns/day, 89.789 hours/ns, 3.094 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 322.01     | 322.01     | 322.01     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17154    | 0.17154    | 0.17154    |   0.0 |  0.05
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.97929    | 0.97929    | 0.97929    |   0.0 |  0.30
Other   |            | 0.07744    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759835 ave 759835 max 759835 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51967e+06 ave 1.51967e+06 max 1.51967e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519670
Ave neighs/atom = 189.959
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 = 273.066949455498, Press = -2.13055964360553
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -58386.46    -58386.46   -58665.373   -58665.373    269.75434    269.75434    45722.439    45722.439    862.92571    862.92571 
   10000    -58382.51    -58382.51    -58667.13    -58667.13    275.27437    275.27437    45721.607    45721.607    821.87858    821.87858 
Loop time of 313.881 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.275 ns/day, 87.189 hours/ns, 3.186 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 312.72     | 312.72     | 312.72     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1216     | 0.1216     | 0.1216     |   0.0 |  0.04
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.90137    | 0.90137    | 0.90137    |   0.0 |  0.29
Other   |            | 0.1377     |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759870 ave 759870 max 759870 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51974e+06 ave 1.51974e+06 max 1.51974e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519740
Ave neighs/atom = 189.968
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 = 273.153115331568, Press = 1.5070264919106
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -58382.51    -58382.51    -58667.13    -58667.13    275.27437    275.27437    45721.607    45721.607    821.87858    821.87858 
   11000   -58377.177   -58377.177   -58666.063   -58666.063    279.39975    279.39975    45720.461    45720.461    1024.9955    1024.9955 
Loop time of 307.816 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.281 ns/day, 85.505 hours/ns, 3.249 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 306.65     | 306.65     | 306.65     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20163    | 0.20163    | 0.20163    |   0.0 |  0.07
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.83055    | 0.83055    | 0.83055    |   0.0 |  0.27
Other   |            | 0.1375     |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759875 ave 759875 max 759875 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519750
Ave neighs/atom = 189.969
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 = 273.169153719631, Press = 3.70719029153687
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58377.177   -58377.177   -58666.063   -58666.063    279.39975    279.39975    45720.461    45720.461    1024.9955    1024.9955 
   12000    -58384.28    -58384.28    -58665.73    -58665.73    272.20766    272.20766    45688.706    45688.706    4004.5644    4004.5644 
Loop time of 297.679 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.290 ns/day, 82.689 hours/ns, 3.359 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    | 296.53     | 296.53     | 296.53     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24204    | 0.24204    | 0.24204    |   0.0 |  0.08
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.84726    | 0.84726    | 0.84726    |   0.0 |  0.28
Other   |            | 0.05715    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759856 ave 759856 max 759856 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51971e+06 ave 1.51971e+06 max 1.51971e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519712
Ave neighs/atom = 189.964
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 = 273.327099597944, Press = 9.69249978972648
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -58384.28    -58384.28    -58665.73    -58665.73    272.20766    272.20766    45688.706    45688.706    4004.5644    4004.5644 
   13000   -58375.484   -58375.484   -58659.609   -58659.609    274.79608    274.79608    45709.066    45709.066    2678.8933    2678.8933 
Loop time of 333.594 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.259 ns/day, 92.665 hours/ns, 2.998 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 332.07     | 332.07     | 332.07     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.31183    | 0.31183    | 0.31183    |   0.0 |  0.09
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 1.0574     | 1.0574     | 1.0574     |   0.0 |  0.32
Other   |            | 0.1576     |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759876 ave 759876 max 759876 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519752
Ave neighs/atom = 189.969
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 = 273.426859991569, Press = 13.6010120674679
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58375.484   -58375.484   -58659.609   -58659.609    274.79608    274.79608    45709.066    45709.066    2678.8933    2678.8933 
   14000   -58379.731   -58379.731   -58661.204   -58661.204    272.23033    272.23033    45730.444    45730.444    429.68532    429.68532 
Loop time of 347.841 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.248 ns/day, 96.622 hours/ns, 2.875 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    | 346.38     | 346.38     | 346.38     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.38063    | 0.38063    | 0.38063    |   0.0 |  0.11
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 1.0002     | 1.0002     | 1.0002     |   0.0 |  0.29
Other   |            | 0.07777    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759875 ave 759875 max 759875 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519750
Ave neighs/atom = 189.969
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 = 273.404123550465, Press = 8.40143750217262
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58379.731   -58379.731   -58661.204   -58661.204    272.23033    272.23033    45730.444    45730.444    429.68532    429.68532 
   15000   -58389.837   -58389.837   -58673.399   -58673.399    274.25064    274.25064    45734.237    45734.237   -922.68964   -922.68964 
Loop time of 348.278 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.248 ns/day, 96.744 hours/ns, 2.871 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    | 346.84     | 346.84     | 346.84     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25216    | 0.25216    | 0.25216    |   0.0 |  0.07
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.98984    | 0.98984    | 0.98984    |   0.0 |  0.28
Other   |            | 0.1985     |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759839 ave 759839 max 759839 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51968e+06 ave 1.51968e+06 max 1.51968e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519678
Ave neighs/atom = 189.96
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 = 273.285221396931, Press = 5.89888249359849
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58389.837   -58389.837   -58673.399   -58673.399    274.25064    274.25064    45734.237    45734.237   -922.68964   -922.68964 
   16000   -58382.778   -58382.778     -58665.9     -58665.9    273.82512    273.82512    45746.766    45746.766   -1529.4176   -1529.4176 
Loop time of 345.656 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.250 ns/day, 96.015 hours/ns, 2.893 timesteps/s
33.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 344.21     | 344.21     | 344.21     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22385    | 0.22385    | 0.22385    |   0.0 |  0.06
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 1.0893     | 1.0893     | 1.0893     |   0.0 |  0.32
Other   |            | 0.1321     |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759898 ave 759898 max 759898 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.5198e+06 ave 1.5198e+06 max 1.5198e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519796
Ave neighs/atom = 189.975
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 = 273.240965646117, Press = 3.67883155552183
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58382.778   -58382.778     -58665.9     -58665.9    273.82512    273.82512    45746.766    45746.766   -1529.4176   -1529.4176 
   17000   -58386.019   -58386.019   -58667.655   -58667.655    272.38861    272.38861     45770.24     45770.24   -3941.7965   -3941.7965 
Loop time of 334.237 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.258 ns/day, 92.844 hours/ns, 2.992 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 332.66     | 332.66     | 332.66     |   0.0 | 99.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18365    | 0.18365    | 0.18365    |   0.0 |  0.05
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 1.2146     | 1.2146     | 1.2146     |   0.0 |  0.36
Other   |            | 0.1791     |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759824 ave 759824 max 759824 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51965e+06 ave 1.51965e+06 max 1.51965e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519648
Ave neighs/atom = 189.956
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 = 273.11080515308, Press = 1.77557271435962
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58386.019   -58386.019   -58667.655   -58667.655    272.38861    272.38861     45770.24     45770.24   -3941.7965   -3941.7965 
   18000   -58385.554   -58385.554   -58669.316   -58669.316    274.44402    274.44402    45777.656    45777.656   -4811.7637   -4811.7637 
Loop time of 331.212 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.261 ns/day, 92.003 hours/ns, 3.019 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    | 329.95     | 329.95     | 329.95     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18379    | 0.18379    | 0.18379    |   0.0 |  0.06
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.97521    | 0.97521    | 0.97521    |   0.0 |  0.29
Other   |            | 0.09803    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759820 ave 759820 max 759820 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51964e+06 ave 1.51964e+06 max 1.51964e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519640
Ave neighs/atom = 189.955
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 = 273.144460992719, Press = -3.53422739273334
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58385.554   -58385.554   -58669.316   -58669.316    274.44402    274.44402    45777.656    45777.656   -4811.7637   -4811.7637 
   19000   -58379.297   -58379.297   -58662.767   -58662.767    274.16148    274.16148    45747.249    45747.249    -1151.335    -1151.335 
Loop time of 338.093 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.256 ns/day, 93.915 hours/ns, 2.958 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 336.85     | 336.85     | 336.85     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24225    | 0.24225    | 0.24225    |   0.0 |  0.07
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.83837    | 0.83837    | 0.83837    |   0.0 |  0.25
Other   |            | 0.1594     |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759842 ave 759842 max 759842 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51968e+06 ave 1.51968e+06 max 1.51968e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519684
Ave neighs/atom = 189.96
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 = 273.125076629895, Press = -2.08926784572309
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58379.297   -58379.297   -58662.767   -58662.767    274.16148    274.16148    45747.249    45747.249    -1151.335    -1151.335 
   20000   -58384.871   -58384.871   -58665.113   -58665.113    271.04028    271.04028    45727.301    45727.301    438.31272    438.31272 
Loop time of 336.206 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.257 ns/day, 93.390 hours/ns, 2.974 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 335.05     | 335.05     | 335.05     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26417    | 0.26417    | 0.26417    |   0.0 |  0.08
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.73823    | 0.73823    | 0.73823    |   0.0 |  0.22
Other   |            | 0.1581     |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759869 ave 759869 max 759869 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51974e+06 ave 1.51974e+06 max 1.51974e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519738
Ave neighs/atom = 189.967
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 = 273.09832063625, Press = -0.771852783926483
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58384.871   -58384.871   -58665.113   -58665.113    271.04028    271.04028    45727.301    45727.301    438.31272    438.31272 
   21000    -58383.23    -58383.23   -58667.898   -58667.898    275.32089    275.32089    45719.226    45719.226    1104.6814    1104.6814 
Loop time of 309.347 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.279 ns/day, 85.930 hours/ns, 3.233 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 308.08     | 308.08     | 308.08     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20319    | 0.20319    | 0.20319    |   0.0 |  0.07
Output  | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 |   0.0 |  0.00
Modify  | 0.96878    | 0.96878    | 0.96878    |   0.0 |  0.31
Other   |            | 0.09799    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759874 ave 759874 max 759874 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519748
Ave neighs/atom = 189.969
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 = 273.074883439662, Press = -0.280411933359621
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -58383.23    -58383.23   -58667.898   -58667.898    275.32089    275.32089    45719.226    45719.226    1104.6814    1104.6814 
   22000   -58381.938   -58381.938   -58664.731   -58664.731    273.50624    273.50624    45700.591    45700.591    2976.1971    2976.1971 
Loop time of 309.701 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.279 ns/day, 86.028 hours/ns, 3.229 timesteps/s
37.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 308.47     | 308.47     | 308.47     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18271    | 0.18271    | 0.18271    |   0.0 |  0.06
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.99462    | 0.99462    | 0.99462    |   0.0 |  0.32
Other   |            | 0.05781    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759906 ave 759906 max 759906 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51981e+06 ave 1.51981e+06 max 1.51981e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519812
Ave neighs/atom = 189.976
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 = 273.072292815061, Press = 0.834926993498054
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58381.938   -58381.938   -58664.731   -58664.731    273.50624    273.50624    45700.591    45700.591    2976.1971    2976.1971 
   23000    -58385.84    -58385.84   -58671.607   -58671.607    276.38416    276.38416    45666.213    45666.213    5853.7669    5853.7669 
Loop time of 307.61 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.281 ns/day, 85.447 hours/ns, 3.251 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 306.32     | 306.32     | 306.32     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22455    | 0.22455    | 0.22455    |   0.0 |  0.07
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.97034    | 0.97034    | 0.97034    |   0.0 |  0.32
Other   |            | 0.09777    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759904 ave 759904 max 759904 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51981e+06 ave 1.51981e+06 max 1.51981e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519808
Ave neighs/atom = 189.976
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 = 273.137696399921, Press = 4.46292808289918
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -58385.84    -58385.84   -58671.607   -58671.607    276.38416    276.38416    45666.213    45666.213    5853.7669    5853.7669 
   24000   -58382.053   -58382.053   -58667.639   -58667.639    276.20804    276.20804    45712.127    45712.127    1748.9387    1748.9387 
Loop time of 314.337 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.275 ns/day, 87.316 hours/ns, 3.181 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 313.13     | 313.13     | 313.13     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2227     | 0.2227     | 0.2227     |   0.0 |  0.07
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.84483    | 0.84483    | 0.84483    |   0.0 |  0.27
Other   |            | 0.1378     |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759903 ave 759903 max 759903 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51981e+06 ave 1.51981e+06 max 1.51981e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519806
Ave neighs/atom = 189.976
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 = 273.1369625238, Press = 4.03620755319052
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -58382.053   -58382.053   -58667.639   -58667.639    276.20804    276.20804    45712.127    45712.127    1748.9387    1748.9387 
   25000   -58390.376   -58390.376   -58670.441   -58670.441    270.86849    270.86849    45725.647    45725.647    67.898694    67.898694 
Loop time of 309.399 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.279 ns/day, 85.944 hours/ns, 3.232 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 307.99     | 307.99     | 307.99     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26302    | 0.26302    | 0.26302    |   0.0 |  0.09
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.98977    | 0.98977    | 0.98977    |   0.0 |  0.32
Other   |            | 0.1596     |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759895 ave 759895 max 759895 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51979e+06 ave 1.51979e+06 max 1.51979e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519790
Ave neighs/atom = 189.974
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 = 273.080052331797, Press = 3.63105311591445
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58390.376   -58390.376   -58670.441   -58670.441    270.86849    270.86849    45725.647    45725.647    67.898694    67.898694 
   26000   -58382.773   -58382.773   -58661.165   -58661.165    269.25084    269.25084    45744.149    45744.149   -795.80693   -795.80693 
Loop time of 311.057 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.278 ns/day, 86.405 hours/ns, 3.215 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 309.74     | 309.74     | 309.74     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19323    | 0.19323    | 0.19323    |   0.0 |  0.06
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 1.0301     | 1.0301     | 1.0301     |   0.0 |  0.33
Other   |            | 0.09779    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759875 ave 759875 max 759875 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519750
Ave neighs/atom = 189.969
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 = 273.063083925549, Press = 2.86692697147837
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58382.773   -58382.773   -58661.165   -58661.165    269.25084    269.25084    45744.149    45744.149   -795.80693   -795.80693 
   27000   -58378.012   -58378.012   -58661.508   -58661.508    274.18673    274.18673     45757.73     45757.73   -2158.9956   -2158.9956 
Loop time of 313.287 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.276 ns/day, 87.024 hours/ns, 3.192 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 311.97     | 311.97     | 311.97     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24518    | 0.24518    | 0.24518    |   0.0 |  0.08
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.96119    | 0.96119    | 0.96119    |   0.0 |  0.31
Other   |            | 0.1078     |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759873 ave 759873 max 759873 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51975e+06 ave 1.51975e+06 max 1.51975e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519746
Ave neighs/atom = 189.968
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 = 273.060107305115, Press = 1.82554947807276
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 44.31 | 44.31 | 44.31 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -58378.012   -58378.012   -58661.508   -58661.508    274.18673    274.18673     45757.73     45757.73   -2158.9956   -2158.9956 
   28000    -58385.49    -58385.49   -58670.079   -58670.079    275.24388    275.24388    45766.486    45766.486    -3673.086    -3673.086 
Loop time of 304.058 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.284 ns/day, 84.461 hours/ns, 3.289 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 302.77     | 302.77     | 302.77     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28285    | 0.28285    | 0.28285    |   0.0 |  0.09
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.92628    | 0.92628    | 0.92628    |   0.0 |  0.30
Other   |            | 0.0776     |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    759837 ave 759837 max 759837 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.51967e+06 ave 1.51967e+06 max 1.51967e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519674
Ave neighs/atom = 189.959
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
45731.7165664274

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0