# 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 5.433560132980347*${_u_distance}
variable latticeconst_converted equal 5.433560132980347*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43356013298035
Lattice spacing in x,y,z = 5.43356 5.43356 5.43356
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.3356 54.3356 54.3356)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000763178 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 ThreeBodyBondOrder_PPM_PurjaPunMishin_2017_Si__MO_566683736730_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 160418.124008228    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160418.124008228/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160418.124008228/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160418.124008228/(1*1*${_u_distance})
variable      V0_metal equal 160418.124008228/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160418.124008228*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160418.124008228 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 = 5.20569
  ghost atom cutoff = 5.20569
  binsize = 2.60285, bins = 21 21 21
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.20569
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36757.575   -36757.575   -37039.999   -37039.999       273.15       273.15    160418.12    160418.12    1880.4767    1880.4767 
    1000    -36436.03    -36436.03   -36723.032   -36723.032    277.57699    277.57699    161472.53    161472.53   -741.19877   -741.19877 
Loop time of 111.479 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.775 ns/day, 30.966 hours/ns, 8.970 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.72     | 110.72     | 110.72     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083857   | 0.083857   | 0.083857   |   0.0 |  0.08
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.55991    | 0.55991    | 0.55991    |   0.0 |  0.50
Other   |            | 0.1147     |            |       |  0.10

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 28
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) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -36436.03    -36436.03   -36723.032   -36723.032    277.57699    277.57699    161472.53    161472.53   -741.19877   -741.19877 
    2000   -36469.621   -36469.621   -36751.238   -36751.238    272.37018    272.37018    161348.11    161348.11    -222.2232    -222.2232 
Loop time of 119.05 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.726 ns/day, 33.069 hours/ns, 8.400 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.29     | 118.29     | 118.29     |   0.0 | 99.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082997   | 0.082997   | 0.082997   |   0.0 |  0.07
Output  | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 |   0.0 |  0.00
Modify  | 0.62667    | 0.62667    | 0.62667    |   0.0 |  0.53
Other   |            | 0.05444    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224054 ave 224054 max 224054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224054
Ave neighs/atom = 28.0068
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) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36469.621   -36469.621   -36751.238   -36751.238    272.37018    272.37018    161348.11    161348.11    -222.2232    -222.2232 
    3000   -36445.445   -36445.445   -36735.716   -36735.716    280.73975    280.73975    161250.89    161250.89     476.1404     476.1404 
Loop time of 116.213 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.743 ns/day, 32.281 hours/ns, 8.605 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.31     | 115.31     | 115.31     |   0.0 | 99.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10325    | 0.10325    | 0.10325    |   0.0 |  0.09
Output  | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 |   0.0 |  0.00
Modify  | 0.76777    | 0.76777    | 0.76777    |   0.0 |  0.66
Other   |            | 0.03491    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224026 ave 224026 max 224026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224026
Ave neighs/atom = 28.0033
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) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36445.445   -36445.445   -36735.716   -36735.716    280.73975    280.73975    161250.89    161250.89     476.1404     476.1404 
    4000   -36462.986   -36462.986   -36746.833   -36746.833    274.52573    274.52573    161322.79    161322.79    -51.91497    -51.91497 
Loop time of 114.971 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.751 ns/day, 31.936 hours/ns, 8.698 timesteps/s
46.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.09     | 114.09     | 114.09     |   0.0 | 99.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066785   | 0.066785   | 0.066785   |   0.0 |  0.06
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.6697     | 0.6697     | 0.6697     |   0.0 |  0.58
Other   |            | 0.1448     |            |       |  0.13

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224036 ave 224036 max 224036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224036
Ave neighs/atom = 28.0045
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) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36462.986   -36462.986   -36746.833   -36746.833    274.52573    274.52573    161322.79    161322.79    -51.91497    -51.91497 
    5000   -36451.058   -36451.058   -36735.757   -36735.757     275.3508     275.3508    161376.02    161376.02   -339.68504   -339.68504 
Loop time of 114.145 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.757 ns/day, 31.707 hours/ns, 8.761 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.49     | 113.49     | 113.49     |   0.0 | 99.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.083196   | 0.083196   | 0.083196   |   0.0 |  0.07
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.54021    | 0.54021    | 0.54021    |   0.0 |  0.47
Other   |            | 0.0346     |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224026 ave 224026 max 224026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224026
Ave neighs/atom = 28.0033
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 = 276.525974096971, Press = -56.8204771407365
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36451.058   -36451.058   -36735.757   -36735.757     275.3508     275.3508    161376.02    161376.02   -339.68504   -339.68504 
    6000   -36459.972   -36459.972   -36744.068   -36744.068    274.76792    274.76792    161260.92    161260.92    318.38114    318.38114 
Loop time of 113.305 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.763 ns/day, 31.474 hours/ns, 8.826 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.6      | 112.6      | 112.6      |   0.0 | 99.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05841    | 0.05841    | 0.05841    |   0.0 |  0.05
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.58967    | 0.58967    | 0.58967    |   0.0 |  0.52
Other   |            | 0.05629    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224062 ave 224062 max 224062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224062
Ave neighs/atom = 28.0078
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 = 273.173345482991, Press = -6.42546881866006
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36459.972   -36459.972   -36744.068   -36744.068    274.76792    274.76792    161260.92    161260.92    318.38114    318.38114 
    7000   -36455.602   -36455.602   -36743.235   -36743.235    278.18798    278.18798    161262.43    161262.43    359.74643    359.74643 
Loop time of 128.755 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.671 ns/day, 35.765 hours/ns, 7.767 timesteps/s
41.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.94     | 127.94     | 127.94     |   0.0 | 99.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062474   | 0.062474   | 0.062474   |   0.0 |  0.05
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.71565    | 0.71565    | 0.71565    |   0.0 |  0.56
Other   |            | 0.0339     |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224040 ave 224040 max 224040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224040
Ave neighs/atom = 28.005
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.32741241908, Press = 9.48609659394647
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36455.602   -36455.602   -36743.235   -36743.235    278.18798    278.18798    161262.43    161262.43    359.74643    359.74643 
    8000   -36456.525   -36456.525   -36736.544   -36736.544    270.82422    270.82422    161453.18    161453.18   -775.31516   -775.31516 
Loop time of 127.281 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.679 ns/day, 35.356 hours/ns, 7.857 timesteps/s
41.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.53     | 126.53     | 126.53     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10428    | 0.10428    | 0.10428    |   0.0 |  0.08
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.51223    | 0.51223    | 0.51223    |   0.0 |  0.40
Other   |            | 0.1343     |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4997 ave 4997 max 4997 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:  224036 ave 224036 max 224036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224036
Ave neighs/atom = 28.0045
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 = 273.154541993749, Press = 1.02405159598051
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36456.525   -36456.525   -36736.544   -36736.544    270.82422    270.82422    161453.18    161453.18   -775.31516   -775.31516 
    9000   -36460.774   -36460.774   -36741.379   -36741.379     271.3907     271.3907     161291.7     161291.7    164.23696    164.23696 
Loop time of 125.13 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.690 ns/day, 34.758 hours/ns, 7.992 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.19     | 124.19     | 124.19     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08243    | 0.08243    | 0.08243    |   0.0 |  0.07
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.74806    | 0.74806    | 0.74806    |   0.0 |  0.60
Other   |            | 0.1076     |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224026 ave 224026 max 224026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224026
Ave neighs/atom = 28.0033
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 = 273.249577640875, Press = -2.71056950333135
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36460.774   -36460.774   -36741.379   -36741.379     271.3907     271.3907     161291.7     161291.7    164.23696    164.23696 
   10000    -36457.93    -36457.93   -36743.988   -36743.988    276.66439    276.66439    161265.94    161265.94    367.27526    367.27526 
Loop time of 123.337 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.701 ns/day, 34.260 hours/ns, 8.108 timesteps/s
43.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.42     | 122.42     | 122.42     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12313    | 0.12313    | 0.12313    |   0.0 |  0.10
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.69346    | 0.69346    | 0.69346    |   0.0 |  0.56
Other   |            | 0.1048     |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224052 ave 224052 max 224052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224052
Ave neighs/atom = 28.0065
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 = 273.152208531536, Press = 2.02803345071003
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.227 | 4.227 | 4.227 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -36457.93    -36457.93   -36743.988   -36743.988    276.66439    276.66439    161265.94    161265.94    367.27526    367.27526 
   11000    -36460.55    -36460.55   -36739.767   -36739.767    270.04909    270.04909    161342.43    161342.43   -144.11617   -144.11617 
Loop time of 115.929 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.745 ns/day, 32.202 hours/ns, 8.626 timesteps/s
45.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.25     | 115.25     | 115.25     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062855   | 0.062855   | 0.062855   |   0.0 |  0.05
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.5847     | 0.5847     | 0.5847     |   0.0 |  0.50
Other   |            | 0.03457    |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4995 ave 4995 max 4995 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:  224048 ave 224048 max 224048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224048
Ave neighs/atom = 28.006
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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
161321.159727406

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0