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

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

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 5.430949777364731*${_u_distance}
variable latticeconst_converted equal 5.430949777364731*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43094977736473
Lattice spacing in x,y,z = 5.43095 5.43095 5.43095
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.3095 54.3095 54.3095)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000556946 secs

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

# specify which KIM Model to use
pair_style    kim ThreeBodyCluster_Gong_Gong_1993_Si__MO_407755720412_000
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * Si
mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160187.033967556    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.033967556/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.033967556/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160187.033967556/(1*1*${_u_distance})
variable      V0_metal equal 160187.033967556/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160187.033967556*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160187.033967556 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36775.539   -36775.539       -37120       -37120       333.15       333.15    160187.03    160187.03    2296.8467    2296.8467 
    1000   -36400.979   -36400.979   -36738.671   -36738.671    326.60319    326.60319     160613.9     160613.9    268.23378    268.23378 
Loop time of 56.8655 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.519 ns/day, 15.796 hours/ns, 17.585 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.764     | 55.764     | 55.764     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21594    | 0.21594    | 0.21594    |   0.0 |  0.38
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.80903    | 0.80903    | 0.80903    |   0.0 |  1.42
Other   |            | 0.07594    |            |       |  0.13

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

Total # of neighbors = 272000
Ave neighs/atom = 34
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36400.979   -36400.979   -36738.671   -36738.671    326.60319    326.60319     160613.9     160613.9    268.23378    268.23378 
    2000   -36438.582   -36438.582    -36781.78    -36781.78    331.92809    331.92809    160639.99    160639.99    234.10966    234.10966 
Loop time of 61.782 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.398 ns/day, 17.162 hours/ns, 16.186 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.713     | 60.713     | 60.713     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13363    | 0.13363    | 0.13363    |   0.0 |  0.22
Output  | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 |   0.0 |  0.00
Modify  | 0.85934    | 0.85934    | 0.85934    |   0.0 |  1.39
Other   |            | 0.07589    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  276992 ave 276992 max 276992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276992
Ave neighs/atom = 34.624
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36438.582   -36438.582    -36781.78    -36781.78    331.92809    331.92809    160639.99    160639.99    234.10966    234.10966 
    3000   -36420.573   -36420.573    -36763.95    -36763.95    332.10109    332.10109    160680.53    160680.53    38.283389    38.283389 
Loop time of 62.0508 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.392 ns/day, 17.236 hours/ns, 16.116 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.971     | 60.971     | 60.971     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1511     | 0.1511     | 0.1511     |   0.0 |  0.24
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.79357    | 0.79357    | 0.79357    |   0.0 |  1.28
Other   |            | 0.1355     |            |       |  0.22

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  275764 ave 275764 max 275764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275764
Ave neighs/atom = 34.4705
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36420.573   -36420.573    -36763.95    -36763.95    332.10109    332.10109    160680.53    160680.53    38.283389    38.283389 
    4000   -36426.684   -36426.684   -36771.592   -36771.592    333.58221    333.58221    160699.46    160699.46   -139.79564   -139.79564 
Loop time of 60.8039 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.421 ns/day, 16.890 hours/ns, 16.446 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.794     | 59.794     | 59.794     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11048    | 0.11048    | 0.11048    |   0.0 |  0.18
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.78386    | 0.78386    | 0.78386    |   0.0 |  1.29
Other   |            | 0.1155     |            |       |  0.19

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  275856 ave 275856 max 275856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275856
Ave neighs/atom = 34.482
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36426.684   -36426.684   -36771.592   -36771.592    333.58221    333.58221    160699.46    160699.46   -139.79564   -139.79564 
    5000   -36429.505   -36429.505   -36775.907   -36775.907    335.02762    335.02762    160700.72    160700.72   -118.67215   -118.67215 
Loop time of 61.509 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.405 ns/day, 17.086 hours/ns, 16.258 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    | 60.718     | 60.718     | 60.718     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13119    | 0.13119    | 0.13119    |   0.0 |  0.21
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.62416    | 0.62416    | 0.62416    |   0.0 |  1.01
Other   |            | 0.03541    |            |       |  0.06

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  276166 ave 276166 max 276166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276166
Ave neighs/atom = 34.5207
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 = 332.904996368299, Press = -197.416065316253
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36429.505   -36429.505   -36775.907   -36775.907    335.02762    335.02762    160700.72    160700.72   -118.67215   -118.67215 
    6000   -36422.805   -36422.805   -36772.771   -36772.771    338.47452    338.47452    160697.93    160697.93   -56.673014   -56.673014 
Loop time of 62.516 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.382 ns/day, 17.366 hours/ns, 15.996 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    | 61.492     | 61.492     | 61.492     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12071    | 0.12071    | 0.12071    |   0.0 |  0.19
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.76839    | 0.76839    | 0.76839    |   0.0 |  1.23
Other   |            | 0.1351     |            |       |  0.22

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  275782 ave 275782 max 275782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275782
Ave neighs/atom = 34.4727
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 = 332.802385162916, Press = -5.66212663780106
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36422.805   -36422.805   -36772.771   -36772.771    338.47452    338.47452    160697.93    160697.93   -56.673014   -56.673014 
    7000   -36429.189   -36429.189   -36769.502   -36769.502    329.13816    329.13816    160713.03    160713.03   -243.76709   -243.76709 
Loop time of 61.4333 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.406 ns/day, 17.065 hours/ns, 16.278 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.286     | 60.286     | 60.286     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23245    | 0.23245    | 0.23245    |   0.0 |  0.38
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.81976    | 0.81976    | 0.81976    |   0.0 |  1.33
Other   |            | 0.09525    |            |       |  0.16

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  275644 ave 275644 max 275644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275644
Ave neighs/atom = 34.4555
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 = 333.07675718328, Press = 2.32273923789976
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36429.189   -36429.189   -36769.502   -36769.502    329.13816    329.13816    160713.03    160713.03   -243.76709   -243.76709 
    8000   -36422.065   -36422.065   -36768.681   -36768.681    335.23453    335.23453    160683.01    160683.01    3.8758672    3.8758672 
Loop time of 58.1178 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.487 ns/day, 16.144 hours/ns, 17.206 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    | 57.056     | 57.056     | 57.056     |   0.0 | 98.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091574   | 0.091574   | 0.091574   |   0.0 |  0.16
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.82457    | 0.82457    | 0.82457    |   0.0 |  1.42
Other   |            | 0.1459     |            |       |  0.25

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  275860 ave 275860 max 275860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275860
Ave neighs/atom = 34.4825
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 = 333.04286056883, Press = 8.14614954356462
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36422.065   -36422.065   -36768.681   -36768.681    335.23453    335.23453    160683.01    160683.01    3.8758672    3.8758672 
    9000   -36431.676   -36431.676   -36772.039   -36772.039    329.18649    329.18649    160710.63    160710.63    -239.1832    -239.1832 
Loop time of 56.8557 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.520 ns/day, 15.793 hours/ns, 17.588 timesteps/s
42.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.851     | 55.851     | 55.851     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15109    | 0.15109    | 0.15109    |   0.0 |  0.27
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.67771    | 0.67771    | 0.67771    |   0.0 |  1.19
Other   |            | 0.1758     |            |       |  0.31

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  275914 ave 275914 max 275914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275914
Ave neighs/atom = 34.4892
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 = 333.127715752782, Press = 5.53941901137078
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36431.676   -36431.676   -36772.039   -36772.039    329.18649    329.18649    160710.63    160710.63    -239.1832    -239.1832 
   10000    -36424.78    -36424.78   -36764.314   -36764.314    328.38468    328.38468     160711.2     160711.2    -310.9915    -310.9915 
Loop time of 52.3456 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.651 ns/day, 14.540 hours/ns, 19.104 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.55      | 51.55      | 51.55      |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09162    | 0.09162    | 0.09162    |   0.0 |  0.18
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.63811    | 0.63811    | 0.63811    |   0.0 |  1.22
Other   |            | 0.06614    |            |       |  0.13

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  275918 ave 275918 max 275918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 275918
Ave neighs/atom = 34.4898
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 = 333.141752087599, Press = -1.16522669545854
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -36424.78    -36424.78   -36764.314   -36764.314    328.38468    328.38468     160711.2     160711.2    -310.9915    -310.9915 
   11000   -36417.272   -36417.272    -36764.32    -36764.32    335.65144    335.65144    160739.73    160739.73   -353.39242   -353.39242 
Loop time of 51.7635 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.669 ns/day, 14.379 hours/ns, 19.319 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.857     | 50.857     | 50.857     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11147    | 0.11147    | 0.11147    |   0.0 |  0.22
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.71898    | 0.71898    | 0.71898    |   0.0 |  1.39
Other   |            | 0.07577    |            |       |  0.15

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  276140 ave 276140 max 276140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276140
Ave neighs/atom = 34.5175
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
160677.269049521

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0