# 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 5.177553489804269*${_u_distance}
variable latticeconst_converted equal 5.177553489804269*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.17755348980427
Lattice spacing in x,y,z = 5.17755 5.17755 5.17755
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (51.7755 51.7755 51.7755)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000745058 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 SW_ZhangXieHu_2014OptimizedSW1_Si__MO_800412945727_004
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 138794.987778133    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 138794.987778133/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 138794.987778133/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 138794.987778133/(1*1*${_u_distance})
variable      V0_metal equal 138794.987778133/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 138794.987778133*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 138794.987778133 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 = 5.55547
  ghost atom cutoff = 5.55547
  binsize = 2.77773, bins = 19 19 19
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.55547
      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    -27153.39    -27153.39   -27435.814   -27435.814       273.15       273.15    138794.99    138794.99    2173.4285    2173.4285 
    1000    -26847.38    -26847.38   -27140.547   -27140.547    283.54067    283.54067    139188.67    139188.67    452.77366    452.77366 
Loop time of 52.8757 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.634 ns/day, 14.688 hours/ns, 18.912 timesteps/s
52.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.018     | 52.018     | 52.018     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13421    | 0.13421    | 0.13421    |   0.0 |  0.25
Output  | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 |   0.0 |  0.00
Modify  | 0.64592    | 0.64592    | 0.64592    |   0.0 |  1.22
Other   |            | 0.07745    |            |       |  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:  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    -26847.38    -26847.38   -27140.547   -27140.547    283.54067    283.54067    139188.67    139188.67    452.77366    452.77366 
    2000   -26878.481   -26878.481   -27153.267   -27153.267    265.76331    265.76331    139235.65    139235.65   -135.85011   -135.85011 
Loop time of 58.2424 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.483 ns/day, 16.178 hours/ns, 17.170 timesteps/s
53.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.466     | 57.466     | 57.466     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1351     | 0.1351     | 0.1351     |   0.0 |  0.23
Output  | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 |   0.0 |  0.00
Modify  | 0.58371    | 0.58371    | 0.58371    |   0.0 |  1.00
Other   |            | 0.05734    |            |       |  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:  286158 ave 286158 max 286158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 286158
Ave neighs/atom = 35.7698
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   -26878.481   -26878.481   -27153.267   -27153.267    265.76331    265.76331    139235.65    139235.65   -135.85011   -135.85011 
    3000   -26860.911   -26860.911   -27142.634   -27142.634     272.4725     272.4725    139279.93    139279.93   -262.08032   -262.08032 
Loop time of 61.801 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.398 ns/day, 17.167 hours/ns, 16.181 timesteps/s
50.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 61.055     | 61.055     | 61.055     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094974   | 0.094974   | 0.094974   |   0.0 |  0.15
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.57287    | 0.57287    | 0.57287    |   0.0 |  0.93
Other   |            | 0.07776    |            |       |  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:  285472 ave 285472 max 285472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285472
Ave neighs/atom = 35.684
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   -26860.911   -26860.911   -27142.634   -27142.634     272.4725     272.4725    139279.93    139279.93   -262.08032   -262.08032 
    4000    -26872.49    -26872.49   -27146.969   -27146.969    265.46569    265.46569    139254.03    139254.03    -140.2398    -140.2398 
Loop time of 56.7462 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.523 ns/day, 15.763 hours/ns, 17.622 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.959     | 55.959     | 55.959     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11527    | 0.11527    | 0.11527    |   0.0 |  0.20
Output  | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 |   0.0 |  0.00
Modify  | 0.6327     | 0.6327     | 0.6327     |   0.0 |  1.11
Other   |            | 0.03882    |            |       |  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:  285224 ave 285224 max 285224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285224
Ave neighs/atom = 35.653
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    -26872.49    -26872.49   -27146.969   -27146.969    265.46569    265.46569    139254.03    139254.03    -140.2398    -140.2398 
    5000   -26866.155   -26866.155   -27146.397   -27146.397    271.04041    271.04041     139231.4     139231.4    12.182022    12.182022 
Loop time of 60.1366 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.437 ns/day, 16.705 hours/ns, 16.629 timesteps/s
51.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.459     | 59.459     | 59.459     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095283   | 0.095283   | 0.095283   |   0.0 |  0.16
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.50441    | 0.50441    | 0.50441    |   0.0 |  0.84
Other   |            | 0.07757    |            |       |  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:  285522 ave 285522 max 285522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285522
Ave neighs/atom = 35.6902
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 = 277.111274825964, Press = 276.018338198171
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   -26866.155   -26866.155   -27146.397   -27146.397    271.04041    271.04041     139231.4     139231.4    12.182022    12.182022 
    6000   -26866.188   -26866.188   -27140.964   -27140.964    265.75283    265.75283    139121.49    139121.49    783.47204    783.47204 
Loop time of 52.3417 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.651 ns/day, 14.539 hours/ns, 19.105 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.612     | 51.612     | 51.612     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11552    | 0.11552    | 0.11552    |   0.0 |  0.22
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.55616    | 0.55616    | 0.55616    |   0.0 |  1.06
Other   |            | 0.05823    |            |       |  0.11

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:  285534 ave 285534 max 285534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285534
Ave neighs/atom = 35.6917
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 = 272.671577007057, Press = 20.9942290329558
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   -26866.188   -26866.188   -27140.964   -27140.964    265.75283    265.75283    139121.49    139121.49    783.47204    783.47204 
    7000   -26872.632   -26872.632   -27147.544   -27147.544    265.88492    265.88492    139177.52    139177.52    419.95497    419.95497 
Loop time of 53.1291 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.626 ns/day, 14.758 hours/ns, 18.822 timesteps/s
59.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.372     | 52.372     | 52.372     |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096197   | 0.096197   | 0.096197   |   0.0 |  0.18
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.58194    | 0.58194    | 0.58194    |   0.0 |  1.10
Other   |            | 0.07868    |            |       |  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:  286388 ave 286388 max 286388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 286388
Ave neighs/atom = 35.7985
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 = 273.270296046671, Press = 6.29364928705729
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   -26872.632   -26872.632   -27147.544   -27147.544    265.88492    265.88492    139177.52    139177.52    419.95497    419.95497 
    8000   -26861.337   -26861.337   -27146.672   -27146.672     275.9658     275.9658    139246.11    139246.11    44.690358    44.690358 
Loop time of 50.1783 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.722 ns/day, 13.938 hours/ns, 19.929 timesteps/s
62.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.641     | 49.641     | 49.641     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05648    | 0.05648    | 0.05648    |   0.0 |  0.11
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.44316    | 0.44316    | 0.44316    |   0.0 |  0.88
Other   |            | 0.03747    |            |       |  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:  286062 ave 286062 max 286062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 286062
Ave neighs/atom = 35.7578
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 = 273.100362841894, Press = 2.98760438808063
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   -26861.337   -26861.337   -27146.672   -27146.672     275.9658     275.9658    139246.11    139246.11    44.690358    44.690358 
    9000   -26872.461   -26872.461   -27157.001   -27157.001    275.19665    275.19665    139147.56    139147.56    652.79443    652.79443 
Loop time of 50.8599 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.699 ns/day, 14.128 hours/ns, 19.662 timesteps/s
61.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.195     | 50.195     | 50.195     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076097   | 0.076097   | 0.076097   |   0.0 |  0.15
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.55028    | 0.55028    | 0.55028    |   0.0 |  1.08
Other   |            | 0.03887    |            |       |  0.08

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:  285312 ave 285312 max 285312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285312
Ave neighs/atom = 35.664
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 = 273.096196790379, Press = 2.27750997353917
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   -26872.461   -26872.461   -27157.001   -27157.001    275.19665    275.19665    139147.56    139147.56    652.79443    652.79443 
   10000   -26864.338   -26864.338   -27149.348   -27149.348    275.65156    275.65156    139242.13    139242.13    37.601992    37.601992 
Loop time of 52.9179 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.633 ns/day, 14.699 hours/ns, 18.897 timesteps/s
59.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.237     | 52.237     | 52.237     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11692    | 0.11692    | 0.11692    |   0.0 |  0.22
Output  | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 |   0.0 |  0.00
Modify  | 0.50455    | 0.50455    | 0.50455    |   0.0 |  0.95
Other   |            | 0.05902    |            |       |  0.11

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:  285556 ave 285556 max 285556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285556
Ave neighs/atom = 35.6945
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 = 273.222466854331, Press = 1.29101060778953
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   -26864.338   -26864.338   -27149.348   -27149.348    275.65156    275.65156    139242.13    139242.13    37.601992    37.601992 
   11000   -26870.054   -26870.054    -27146.17    -27146.17    267.04911    267.04911    139396.77    139396.77   -1200.3023   -1200.3023 
Loop time of 57.4481 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.504 ns/day, 15.958 hours/ns, 17.407 timesteps/s
54.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.66      | 56.66      | 56.66      |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11587    | 0.11587    | 0.11587    |   0.0 |  0.20
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.57358    | 0.57358    | 0.57358    |   0.0 |  1.00
Other   |            | 0.09883    |            |       |  0.17

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:  285554 ave 285554 max 285554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 285554
Ave neighs/atom = 35.6942
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 = 273.101111152626, Press = -1.37198042689023
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   -26870.054   -26870.054    -27146.17    -27146.17    267.04911    267.04911    139396.77    139396.77   -1200.3023   -1200.3023 
   12000   -26863.607   -26863.607   -27149.774   -27149.774    276.77041    276.77041    139342.71    139342.71   -645.64215   -645.64215 
Loop time of 58.1321 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.486 ns/day, 16.148 hours/ns, 17.202 timesteps/s
53.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.49      | 57.49      | 57.49      |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074781   | 0.074781   | 0.074781   |   0.0 |  0.13
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.52953    | 0.52953    | 0.52953    |   0.0 |  0.91
Other   |            | 0.03805    |            |       |  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:  284844 ave 284844 max 284844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 284844
Ave neighs/atom = 35.6055
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
139244.761332559

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0