# 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 5.4300043284893045*${_u_distance}
variable latticeconst_converted equal 5.4300043284893045*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.4300043284893
Lattice spacing in x,y,z = 5.43 5.43 5.43
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.3 54.3 54.3)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.020803 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_SRS_StephensonRadnySmith_1996_Si__MO_604248666067_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 160103.389875528    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160103.389875528/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160103.389875528/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160103.389875528/(1*1*${_u_distance})
variable      V0_metal equal 160103.389875528/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160103.389875528*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160103.389875528 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   -41811.509   -41811.509    -42155.97    -42155.97       333.15       333.15    160103.39    160103.39    2298.0514    2298.0514 
    1000   -41472.057   -41472.057   -41824.404   -41824.404    340.77654    340.77654     160880.9     160880.9   -641.99793   -641.99793 
Loop time of 73.3217 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.178 ns/day, 20.367 hours/ns, 13.639 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    | 72.239     | 72.239     | 72.239     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23726    | 0.23726    | 0.23726    |   0.0 |  0.32
Output  | 5.579e-05  | 5.579e-05  | 5.579e-05  |   0.0 |  0.00
Modify  | 0.77193    | 0.77193    | 0.77193    |   0.0 |  1.05
Other   |            | 0.07372    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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   -41472.057   -41472.057   -41824.404   -41824.404    340.77654    340.77654     160880.9     160880.9   -641.99793   -641.99793 
    2000   -41490.168   -41490.168   -41835.721   -41835.721    334.20682    334.20682    160626.01    160626.01    677.38555    677.38555 
Loop time of 77.3458 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.117 ns/day, 21.485 hours/ns, 12.929 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    | 76.326     | 76.326     | 76.326     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071743   | 0.071743   | 0.071743   |   0.0 |  0.09
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.85357    | 0.85357    | 0.85357    |   0.0 |  1.10
Other   |            | 0.09459    |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6724 ave 6724 max 6724 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:  279926 ave 279926 max 279926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279926
Ave neighs/atom = 34.9907
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   -41490.168   -41490.168   -41835.721   -41835.721    334.20682    334.20682    160626.01    160626.01    677.38555    677.38555 
    3000   -41494.361   -41494.361   -41842.158   -41842.158    336.37656    336.37656    160753.61    160753.61   -192.57891   -192.57891 
Loop time of 77.1971 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.119 ns/day, 21.444 hours/ns, 12.954 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    | 76.129     | 76.129     | 76.129     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15113    | 0.15113    | 0.15113    |   0.0 |  0.20
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.86213    | 0.86213    | 0.86213    |   0.0 |  1.12
Other   |            | 0.05433    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  279910 ave 279910 max 279910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279910
Ave neighs/atom = 34.9888
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   -41494.361   -41494.361   -41842.158   -41842.158    336.37656    336.37656    160753.61    160753.61   -192.57891   -192.57891 
    4000   -41480.169   -41480.169   -41829.826   -41829.826      338.176      338.176    160756.85    160756.85    129.98476    129.98476 
Loop time of 78.0579 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.107 ns/day, 21.683 hours/ns, 12.811 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.986     | 76.986     | 76.986     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20229    | 0.20229    | 0.20229    |   0.0 |  0.26
Output  | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 |   0.0 |  0.00
Modify  | 0.79491    | 0.79491    | 0.79491    |   0.0 |  1.02
Other   |            | 0.07451    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  279560 ave 279560 max 279560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279560
Ave neighs/atom = 34.945
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   -41480.169   -41480.169   -41829.826   -41829.826      338.176      338.176    160756.85    160756.85    129.98476    129.98476 
    5000   -41493.158   -41493.158     -41830.5     -41830.5    326.26479    326.26479    160730.19    160730.19    -92.11063    -92.11063 
Loop time of 76.821 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.125 ns/day, 21.339 hours/ns, 13.017 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.72      | 75.72      | 75.72      |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12298    | 0.12298    | 0.12298    |   0.0 |  0.16
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.90354    | 0.90354    | 0.90354    |   0.0 |  1.18
Other   |            | 0.07424    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  279784 ave 279784 max 279784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279784
Ave neighs/atom = 34.973
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 = 329.466202715527, Press = 319.535170672768
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   -41493.158   -41493.158     -41830.5     -41830.5    326.26479    326.26479    160730.19    160730.19    -92.11063    -92.11063 
    6000   -41489.045   -41489.045   -41832.438   -41832.438     332.1174     332.1174    160698.66    160698.66    269.56198    269.56198 
Loop time of 76.6399 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.127 ns/day, 21.289 hours/ns, 13.048 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    | 75.392     | 75.392     | 75.392     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18122    | 0.18122    | 0.18122    |   0.0 |  0.24
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.99271    | 0.99271    | 0.99271    |   0.0 |  1.30
Other   |            | 0.07393    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  279752 ave 279752 max 279752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279752
Ave neighs/atom = 34.969
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 = 333.34340200924, Press = -4.34372067023175
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   -41489.045   -41489.045   -41832.438   -41832.438     332.1174     332.1174    160698.66    160698.66    269.56198    269.56198 
    7000   -41482.076   -41482.076   -41830.498   -41830.498     336.9803     336.9803    160775.02    160775.02    18.978182    18.978182 
Loop time of 76.3936 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.131 ns/day, 21.220 hours/ns, 13.090 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    | 75.26      | 75.26      | 75.26      |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15201    | 0.15201    | 0.15201    |   0.0 |  0.20
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.86739    | 0.86739    | 0.86739    |   0.0 |  1.14
Other   |            | 0.114      |            |       |  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:  279764 ave 279764 max 279764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279764
Ave neighs/atom = 34.9705
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 = 333.054516021376, Press = 19.2100172789824
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   -41482.076   -41482.076   -41830.498   -41830.498     336.9803     336.9803    160775.02    160775.02    18.978182    18.978182 
    8000   -41493.434   -41493.434   -41832.808   -41832.808    328.22996    328.22996    160754.46    160754.46   -86.436565   -86.436565 
Loop time of 78.296 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.104 ns/day, 21.749 hours/ns, 12.772 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.23      | 77.23      | 77.23      |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16179    | 0.16179    | 0.16179    |   0.0 |  0.21
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.80979    | 0.80979    | 0.80979    |   0.0 |  1.03
Other   |            | 0.0948     |            |       |  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:  279756 ave 279756 max 279756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279756
Ave neighs/atom = 34.9695
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 = 333.088728078382, Press = -0.498059812070743
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   -41493.434   -41493.434   -41832.808   -41832.808    328.22996    328.22996    160754.46    160754.46   -86.436565   -86.436565 
    9000    -41486.12    -41486.12    -41833.53    -41833.53    336.00234    336.00234     160645.8     160645.8    609.81661    609.81661 
Loop time of 78.0851 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.106 ns/day, 21.690 hours/ns, 12.807 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.682     | 76.682     | 76.682     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21128    | 0.21128    | 0.21128    |   0.0 |  0.27
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 1.0678     | 1.0678     | 1.0678     |   0.0 |  1.37
Other   |            | 0.1242     |            |       |  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:  279896 ave 279896 max 279896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279896
Ave neighs/atom = 34.987
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 = 333.217069513723, Press = 8.01817608337011
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    -41486.12    -41486.12    -41833.53    -41833.53    336.00234    336.00234     160645.8     160645.8    609.81661    609.81661 
   10000   -41488.014   -41488.014   -41830.195   -41830.195    330.94477    330.94477     160884.6     160884.6   -748.69835   -748.69835 
Loop time of 75.8535 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.139 ns/day, 21.070 hours/ns, 13.183 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.798     | 74.798     | 74.798     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13164    | 0.13164    | 0.13164    |   0.0 |  0.17
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.80997    | 0.80997    | 0.80997    |   0.0 |  1.07
Other   |            | 0.114      |            |       |  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:  279692 ave 279692 max 279692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279692
Ave neighs/atom = 34.9615
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 = 333.095127864467, Press = 0.952344936252302
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   -41488.014   -41488.014   -41830.195   -41830.195    330.94477    330.94477     160884.6     160884.6   -748.69835   -748.69835 
   11000   -41490.369   -41490.369   -41832.798   -41832.798    331.18399    331.18399     160639.1     160639.1    685.31917    685.31917 
Loop time of 76.7874 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.125 ns/day, 21.330 hours/ns, 13.023 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    | 75.597     | 75.597     | 75.597     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17207    | 0.17207    | 0.17207    |   0.0 |  0.22
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.96395    | 0.96395    | 0.96395    |   0.0 |  1.26
Other   |            | 0.05446    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6724 ave 6724 max 6724 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:  279730 ave 279730 max 279730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279730
Ave neighs/atom = 34.9663
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 = 333.129029166378, Press = 4.81789899407209
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -41490.369   -41490.369   -41832.798   -41832.798    331.18399    331.18399     160639.1     160639.1    685.31917    685.31917 
   12000   -41487.464   -41487.464   -41832.827   -41832.827    334.02234    334.02234    160791.88    160791.88   -172.76666   -172.76666 
Loop time of 74.9683 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.152 ns/day, 20.825 hours/ns, 13.339 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    | 73.792     | 73.792     | 73.792     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17223    | 0.17223    | 0.17223    |   0.0 |  0.23
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.88907    | 0.88907    | 0.88907    |   0.0 |  1.19
Other   |            | 0.1152     |            |       |  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:  280156 ave 280156 max 280156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280156
Ave neighs/atom = 35.0195
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 = 333.03008623774, Press = 3.31509872921882
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -41487.464   -41487.464   -41832.827   -41832.827    334.02234    334.02234    160791.88    160791.88   -172.76666   -172.76666 
   13000   -41496.628   -41496.628   -41837.172   -41837.172    329.36223    329.36223    160729.14    160729.14   -15.194961   -15.194961 
Loop time of 71.4029 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.210 ns/day, 19.834 hours/ns, 14.005 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.446     | 70.446     | 70.446     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15162    | 0.15162    | 0.15162    |   0.0 |  0.21
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.73306    | 0.73306    | 0.73306    |   0.0 |  1.03
Other   |            | 0.07224    |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6725 ave 6725 max 6725 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  279624 ave 279624 max 279624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279624
Ave neighs/atom = 34.953
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
160740.294158953

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0