# 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 = 0.000569105 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

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

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

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

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

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

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5.77118
  ghost atom cutoff = 5.77118
  binsize = 2.88559, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.77118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -41873.546   -41873.546    -42155.97    -42155.97       273.15       273.15    160103.39    160103.39    1884.1754    1884.1754 
    1000       -41591       -41591   -41876.676   -41876.676    276.29557    276.29557    160504.16    160504.16    125.79117    125.79117 
Loop time of 70.8336 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.220 ns/day, 19.676 hours/ns, 14.118 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    | 69.778     | 69.778     | 69.778     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17166    | 0.17166    | 0.17166    |   0.0 |  0.24
Output  | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 |   0.0 |  0.00
Modify  | 0.74964    | 0.74964    | 0.74964    |   0.0 |  1.06
Other   |            | 0.1342     |            |       |  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:  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       -41591       -41591   -41876.676   -41876.676    276.29557    276.29557    160504.16    160504.16    125.79117    125.79117 
    2000   -41608.224   -41608.224   -41887.131   -41887.131    269.74793    269.74793       160424       160424    268.98036    268.98036 
Loop time of 74.7217 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.156 ns/day, 20.756 hours/ns, 13.383 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    | 73.694     | 73.694     | 73.694     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1519     | 0.1519     | 0.1519     |   0.0 |  0.20
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.8014     | 0.8014     | 0.8014     |   0.0 |  1.07
Other   |            | 0.07457    |            |       |  0.10

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:  279362 ave 279362 max 279362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279362
Ave neighs/atom = 34.9203
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   -41608.224   -41608.224   -41887.131   -41887.131    269.74793    269.74793       160424       160424    268.98036    268.98036 
    3000    -41608.65    -41608.65   -41888.246   -41888.246     270.4151     270.4151    160401.91    160401.91    505.27755    505.27755 
Loop time of 76.115 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.135 ns/day, 21.143 hours/ns, 13.138 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    | 74.869     | 74.869     | 74.869     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17112    | 0.17112    | 0.17112    |   0.0 |  0.22
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.96039    | 0.96039    | 0.96039    |   0.0 |  1.26
Other   |            | 0.1142     |            |       |  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:  278974 ave 278974 max 278974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278974
Ave neighs/atom = 34.8717
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    -41608.65    -41608.65   -41888.246   -41888.246     270.4151     270.4151    160401.91    160401.91    505.27755    505.27755 
    4000    -41598.51    -41598.51   -41883.064   -41883.064    275.21022    275.21022     160378.4     160378.4    725.26945    725.26945 
Loop time of 74.1152 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.166 ns/day, 20.588 hours/ns, 13.493 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    | 72.959     | 72.959     | 72.959     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23171    | 0.23171    | 0.23171    |   0.0 |  0.31
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.81432    | 0.81432    | 0.81432    |   0.0 |  1.10
Other   |            | 0.1096     |            |       |  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:  278938 ave 278938 max 278938 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278938
Ave neighs/atom = 34.8672
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    -41598.51    -41598.51   -41883.064   -41883.064    275.21022    275.21022     160378.4     160378.4    725.26945    725.26945 
    5000     -41611.5     -41611.5   -41890.565   -41890.565    269.90148    269.90148    160352.43    160352.43    688.47123    688.47123 
Loop time of 75.3084 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.147 ns/day, 20.919 hours/ns, 13.279 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    | 74.167     | 74.167     | 74.167     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16232    | 0.16232    | 0.16232    |   0.0 |  0.22
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.88464    | 0.88464    | 0.88464    |   0.0 |  1.17
Other   |            | 0.09472    |            |       |  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:  279098 ave 279098 max 279098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279098
Ave neighs/atom = 34.8873
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 = 269.767706440417, Press = -229.533205502499
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     -41611.5     -41611.5   -41890.565   -41890.565    269.90148    269.90148    160352.43    160352.43    688.47123    688.47123 
    6000   -41604.715   -41604.715   -41889.196   -41889.196    275.13924    275.13924    160479.05    160479.05    8.4422573    8.4422573 
Loop time of 74.4745 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.160 ns/day, 20.687 hours/ns, 13.427 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    | 73.598     | 73.598     | 73.598     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092015   | 0.092015   | 0.092015   |   0.0 |  0.12
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.67011    | 0.67011    | 0.67011    |   0.0 |  0.90
Other   |            | 0.1144     |            |       |  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:  278838 ave 278838 max 278838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278838
Ave neighs/atom = 34.8548
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 = 273.346122601311, Press = -22.4925672189928
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   -41604.715   -41604.715   -41889.196   -41889.196    275.13924    275.13924    160479.05    160479.05    8.4422573    8.4422573 
    7000   -41601.705   -41601.705   -41887.258   -41887.258    276.17682    276.17682    160552.81    160552.81   -277.42983   -277.42983 
Loop time of 74.9791 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.152 ns/day, 20.828 hours/ns, 13.337 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    | 73.954     | 73.954     | 73.954     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18208    | 0.18208    | 0.18208    |   0.0 |  0.24
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.76868    | 0.76868    | 0.76868    |   0.0 |  1.03
Other   |            | 0.07401    |            |       |  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:  278600 ave 278600 max 278600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278600
Ave neighs/atom = 34.825
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 = 272.969904826184, Press = -18.7154612311654
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   -41601.705   -41601.705   -41887.258   -41887.258    276.17682    276.17682    160552.81    160552.81   -277.42983   -277.42983 
    8000   -41608.389   -41608.389   -41891.653   -41891.653    273.96182    273.96182    160562.72    160562.72   -333.40065   -333.40065 
Loop time of 75.8165 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.140 ns/day, 21.060 hours/ns, 13.190 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    | 74.672     | 74.672     | 74.672     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23215    | 0.23215    | 0.23215    |   0.0 |  0.31
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.85796    | 0.85796    | 0.85796    |   0.0 |  1.13
Other   |            | 0.05444    |            |       |  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:  278746 ave 278746 max 278746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278746
Ave neighs/atom = 34.8432
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 = 273.081606338724, Press = -8.83296394742543
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   -41608.389   -41608.389   -41891.653   -41891.653    273.96182    273.96182    160562.72    160562.72   -333.40065   -333.40065 
    9000   -41602.737   -41602.737   -41885.368   -41885.368    273.34937    273.34937    160471.56    160471.56     195.3855     195.3855 
Loop time of 76.1601 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.134 ns/day, 21.156 hours/ns, 13.130 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.912     | 74.912     | 74.912     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13219    | 0.13219    | 0.13219    |   0.0 |  0.17
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 1.0014     | 1.0014     | 1.0014     |   0.0 |  1.31
Other   |            | 0.1147     |            |       |  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:  278624 ave 278624 max 278624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278624
Ave neighs/atom = 34.828
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 = 273.166041056088, Press = -5.34938359373149
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   -41602.737   -41602.737   -41885.368   -41885.368    273.34937    273.34937    160471.56    160471.56     195.3855     195.3855 
   10000   -41600.259   -41600.259   -41881.794   -41881.794    272.29021    272.29021    160521.14    160521.14    5.0944972    5.0944972 
Loop time of 76.3355 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.132 ns/day, 21.204 hours/ns, 13.100 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    | 75.107     | 75.107     | 75.107     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14247    | 0.14247    | 0.14247    |   0.0 |  0.19
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 1.0312     | 1.0312     | 1.0312     |   0.0 |  1.35
Other   |            | 0.05441    |            |       |  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:  278668 ave 278668 max 278668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278668
Ave neighs/atom = 34.8335
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 = 273.086463257056, Press = -3.45535349683154
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   -41600.259   -41600.259   -41881.794   -41881.794    272.29021    272.29021    160521.14    160521.14    5.0944972    5.0944972 
   11000   -41603.762   -41603.762   -41885.263   -41885.263    272.25723    272.25723    160512.23    160512.23   -17.110832   -17.110832 
Loop time of 74.7263 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.156 ns/day, 20.757 hours/ns, 13.382 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    | 73.74      | 73.74      | 73.74      |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11169    | 0.11169    | 0.11169    |   0.0 |  0.15
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.71033    | 0.71033    | 0.71033    |   0.0 |  0.95
Other   |            | 0.1646     |            |       |  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:  278774 ave 278774 max 278774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278774
Ave neighs/atom = 34.8468
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 = 273.086792723005, Press = -1.34687836885416
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   -41603.762   -41603.762   -41885.263   -41885.263    272.25723    272.25723    160512.23    160512.23   -17.110832   -17.110832 
   12000   -41604.627   -41604.627   -41886.887   -41886.887    272.99195    272.99195    160465.21    160465.21    81.479213    81.479213 
Loop time of 77.5884 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.114 ns/day, 21.552 hours/ns, 12.889 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    | 76.539     | 76.539     | 76.539     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12258    | 0.12258    | 0.12258    |   0.0 |  0.16
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.81258    | 0.81258    | 0.81258    |   0.0 |  1.05
Other   |            | 0.1146     |            |       |  0.15

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6723 ave 6723 max 6723 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:  278740 ave 278740 max 278740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278740
Ave neighs/atom = 34.8425
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 = 272.973470550393, Press = -1.42342490030856
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   -41604.627   -41604.627   -41886.887   -41886.887    272.99195    272.99195    160465.21    160465.21    81.479213    81.479213 
   13000   -41600.144   -41600.144   -41882.501   -41882.501    273.08544    273.08544    160471.77    160471.77    313.61217    313.61217 
Loop time of 72.1582 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.197 ns/day, 20.044 hours/ns, 13.858 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    | 71.206     | 71.206     | 71.206     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15164    | 0.15164    | 0.15164    |   0.0 |  0.21
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.7266     | 0.7266     | 0.7266     |   0.0 |  1.01
Other   |            | 0.07408    |            |       |  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:  278624 ave 278624 max 278624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278624
Ave neighs/atom = 34.828
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 = 272.997846324157, Press = -1.26949975741124
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -41600.144   -41600.144   -41882.501   -41882.501    273.08544    273.08544    160471.77    160471.77    313.61217    313.61217 
   14000     -41602.3     -41602.3   -41882.301   -41882.301    270.80658    270.80658    160401.07    160401.07    593.79072    593.79072 
Loop time of 70.7303 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.222 ns/day, 19.647 hours/ns, 14.138 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 69.635     | 69.635     | 69.635     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11155    | 0.11155    | 0.11155    |   0.0 |  0.16
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.88855    | 0.88855    | 0.88855    |   0.0 |  1.26
Other   |            | 0.09512    |            |       |  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:  278870 ave 278870 max 278870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278870
Ave neighs/atom = 34.8588
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
160493.500367372

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0