# 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 4.080000007152559*${_u_distance}
variable latticeconst_converted equal 4.080000007152559*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.08000000715256
Lattice spacing in x,y,z = 4.08 4.08 4.08
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.8 40.8 40.8)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000477076 secs

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_Olsson_2010_Au__MO_228280943430_000
pair_coeff    * * Au
mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67917.3123571931    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3123571931/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3123571931/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67917.3123571931/(1*1*${_u_distance})
variable      V0_metal equal 67917.3123571931/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67917.3123571931*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67917.3123571931 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 = 8.018
  ghost atom cutoff = 8.018
  binsize = 4.009, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.018
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15098.806   -15098.806       -15240       -15240       273.15       273.15    67917.312    67917.312    2220.5163    2220.5163 
    1000   -14944.628   -14944.628   -15083.052   -15083.052    267.79072    267.79072    68951.221    68951.221   -2971.7055   -2971.7055 
Loop time of 15.7857 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.473 ns/day, 4.385 hours/ns, 63.348 timesteps/s
62.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 15.487     | 15.487     | 15.487     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10015    | 0.10015    | 0.10015    |   0.0 |  0.63
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.17828    | 0.17828    | 0.17828    |   0.0 |  1.13
Other   |            | 0.02013    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -14944.628   -14944.628   -15083.052   -15083.052    267.79072    267.79072    68951.221    68951.221   -2971.7055   -2971.7055 
    2000   -14956.674   -14956.674   -15101.396   -15101.396    279.97459    279.97459    68767.075    68767.075   -745.26746   -745.26746 
Loop time of 21.7145 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.979 ns/day, 6.032 hours/ns, 46.052 timesteps/s
53.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.293     | 21.293     | 21.293     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080472   | 0.080472   | 0.080472   |   0.0 |  0.37
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.3009     | 0.3009     | 0.3009     |   0.0 |  1.39
Other   |            | 0.04019    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5915 ave 5915 max 5915 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:  537240 ave 537240 max 537240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537240
Ave neighs/atom = 134.31
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -14956.674   -14956.674   -15101.396   -15101.396    279.97459    279.97459    68767.075    68767.075   -745.26746   -745.26746 
    3000   -14956.707   -14956.707   -15095.186   -15095.186    267.89761    267.89761    68773.306    68773.306   -163.45965   -163.45965 
Loop time of 18.2855 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.725 ns/day, 5.079 hours/ns, 54.688 timesteps/s
63.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.926     | 17.926     | 17.926     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060389   | 0.060389   | 0.060389   |   0.0 |  0.33
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.27878    | 0.27878    | 0.27878    |   0.0 |  1.52
Other   |            | 0.02008    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5907 ave 5907 max 5907 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:  537592 ave 537592 max 537592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537592
Ave neighs/atom = 134.398
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -14956.707   -14956.707   -15095.186   -15095.186    267.89761    267.89761    68773.306    68773.306   -163.45965   -163.45965 
    4000   -14958.236   -14958.236   -15099.991   -15099.991    274.23495    274.23495    68748.697    68748.697   -100.59847   -100.59847 
Loop time of 19.6574 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.395 ns/day, 5.460 hours/ns, 50.871 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    | 19.233     | 19.233     | 19.233     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063905   | 0.063905   | 0.063905   |   0.0 |  0.33
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.3001     | 0.3001     | 0.3001     |   0.0 |  1.53
Other   |            | 0.06024    |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5951 ave 5951 max 5951 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:  537608 ave 537608 max 537608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537608
Ave neighs/atom = 134.402
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) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -14958.236   -14958.236   -15099.991   -15099.991    274.23495    274.23495    68748.697    68748.697   -100.59847   -100.59847 
    5000   -14954.107   -14954.107   -15097.729   -15097.729    277.84575    277.84575    68777.957    68777.957   -461.56747   -461.56747 
Loop time of 22.1326 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.904 ns/day, 6.148 hours/ns, 45.182 timesteps/s
52.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.692     | 21.692     | 21.692     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060691   | 0.060691   | 0.060691   |   0.0 |  0.27
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.3595     | 0.3595     | 0.3595     |   0.0 |  1.62
Other   |            | 0.02029    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5920 ave 5920 max 5920 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:  537678 ave 537678 max 537678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537678
Ave neighs/atom = 134.419
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 = 277.909259537951, Press = 69.5423682067863
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -14954.107   -14954.107   -15097.729   -15097.729    277.84575    277.84575    68777.957    68777.957   -461.56747   -461.56747 
    6000   -14956.073   -14956.073   -15099.063   -15099.063    276.62369    276.62369    68792.031    68792.031   -1038.3366   -1038.3366 
Loop time of 20.3708 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.241 ns/day, 5.659 hours/ns, 49.090 timesteps/s
56.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.966     | 19.966     | 19.966     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060463   | 0.060463   | 0.060463   |   0.0 |  0.30
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.30403    | 0.30403    | 0.30403    |   0.0 |  1.49
Other   |            | 0.03996    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5908 ave 5908 max 5908 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:  537452 ave 537452 max 537452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537452
Ave neighs/atom = 134.363
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 = 273.088884766735, Press = 2.30427760111788
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -14956.073   -14956.073   -15099.063   -15099.063    276.62369    276.62369    68792.031    68792.031   -1038.3366   -1038.3366 
    7000   -14954.666   -14954.666   -15097.322   -15097.322    275.97771    275.97771    68792.084    68792.084   -854.31209   -854.31209 
Loop time of 20.5637 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.202 ns/day, 5.712 hours/ns, 48.629 timesteps/s
56.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.217     | 20.217     | 20.217     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040296   | 0.040296   | 0.040296   |   0.0 |  0.20
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.24432    | 0.24432    | 0.24432    |   0.0 |  1.19
Other   |            | 0.06212    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5912 ave 5912 max 5912 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:  537538 ave 537538 max 537538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537538
Ave neighs/atom = 134.385
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 = 273.421791440766, Press = 10.2235239281393
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -14954.666   -14954.666   -15097.322   -15097.322    275.97771    275.97771    68792.084    68792.084   -854.31209   -854.31209 
    8000   -14956.027   -14956.027   -15097.814   -15097.814    274.29662    274.29662    68831.165    68831.165   -1934.0329   -1934.0329 
Loop time of 18.596 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.646 ns/day, 5.166 hours/ns, 53.775 timesteps/s
62.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.252     | 18.252     | 18.252     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060675   | 0.060675   | 0.060675   |   0.0 |  0.33
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.24353    | 0.24353    | 0.24353    |   0.0 |  1.31
Other   |            | 0.03985    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5940 ave 5940 max 5940 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:  537542 ave 537542 max 537542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537542
Ave neighs/atom = 134.386
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 = 273.02427654463, Press = 0.628422864531587
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -14956.027   -14956.027   -15097.814   -15097.814    274.29662    274.29662    68831.165    68831.165   -1934.0329   -1934.0329 
    9000   -14958.242   -14958.242   -15098.479   -15098.479    271.29799    271.29799     68834.37     68834.37   -2157.7993   -2157.7993 
Loop time of 20.8247 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.149 ns/day, 5.785 hours/ns, 48.020 timesteps/s
55.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.376     | 20.376     | 20.376     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080262   | 0.080262   | 0.080262   |   0.0 |  0.39
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.29183    | 0.29183    | 0.29183    |   0.0 |  1.40
Other   |            | 0.07627    |            |       |  0.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5899 ave 5899 max 5899 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:  537562 ave 537562 max 537562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537562
Ave neighs/atom = 134.391
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 = 273.289783047272, Press = 4.16687464481307
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -14958.242   -14958.242   -15098.479   -15098.479    271.29799    271.29799     68834.37     68834.37   -2157.7993   -2157.7993 
   10000   -14962.506   -14962.506   -15101.255   -15101.255    268.41927    268.41927    68751.108    68751.108   -408.09268   -408.09268 
Loop time of 18.5058 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.669 ns/day, 5.141 hours/ns, 54.037 timesteps/s
62.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.121     | 18.121     | 18.121     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060282   | 0.060282   | 0.060282   |   0.0 |  0.33
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.28442    | 0.28442    | 0.28442    |   0.0 |  1.54
Other   |            | 0.04025    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5904 ave 5904 max 5904 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:  537488 ave 537488 max 537488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537488
Ave neighs/atom = 134.372
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 = 273.014156190757, Press = 5.38486770693835
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -14962.506   -14962.506   -15101.255   -15101.255    268.41927    268.41927    68751.108    68751.108   -408.09268   -408.09268 
   11000   -14955.215   -14955.215   -15096.317   -15096.317    272.97027    272.97027    68777.387    68777.387   -373.28612   -373.28612 
Loop time of 19.2604 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.486 ns/day, 5.350 hours/ns, 51.920 timesteps/s
60.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.894     | 18.894     | 18.894     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040631   | 0.040631   | 0.040631   |   0.0 |  0.21
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.26559    | 0.26559    | 0.26559    |   0.0 |  1.38
Other   |            | 0.0603     |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5889 ave 5889 max 5889 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:  537528 ave 537528 max 537528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537528
Ave neighs/atom = 134.382
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 = 272.764427061945, Press = -0.21714789188836
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -14955.215   -14955.215   -15096.317   -15096.317    272.97027    272.97027    68777.387    68777.387   -373.28612   -373.28612 
   12000   -14954.543   -14954.543    -15095.44    -15095.44    272.57578    272.57578     68816.33     68816.33   -1233.9681   -1233.9681 
Loop time of 18.8084 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.594 ns/day, 5.225 hours/ns, 53.168 timesteps/s
61.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.457     | 18.457     | 18.457     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060038   | 0.060038   | 0.060038   |   0.0 |  0.32
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.27151    | 0.27151    | 0.27151    |   0.0 |  1.44
Other   |            | 0.02001    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5902 ave 5902 max 5902 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:  537642 ave 537642 max 537642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537642
Ave neighs/atom = 134.411
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 = 272.942416487947, Press = -0.849627693338368
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -14954.543   -14954.543    -15095.44    -15095.44    272.57578    272.57578     68816.33     68816.33   -1233.9681   -1233.9681 
   13000   -14954.134   -14954.134   -15096.967   -15096.967    276.32027    276.32027    68834.404    68834.404   -1823.5226   -1823.5226 
Loop time of 21.3951 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.038 ns/day, 5.943 hours/ns, 46.740 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.017     | 21.017     | 21.017     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041458   | 0.041458   | 0.041458   |   0.0 |  0.19
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.29649    | 0.29649    | 0.29649    |   0.0 |  1.39
Other   |            | 0.04053    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5967 ave 5967 max 5967 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:  537362 ave 537362 max 537362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537362
Ave neighs/atom = 134.34
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 = 272.91035478618, Press = 2.14306191298062
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -14954.134   -14954.134   -15096.967   -15096.967    276.32027    276.32027    68834.404    68834.404   -1823.5226   -1823.5226 
   14000   -14956.645   -14956.645   -15097.649   -15097.649    272.78183    272.78183    68797.614    68797.614   -1038.5658   -1038.5658 
Loop time of 23.8066 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.629 ns/day, 6.613 hours/ns, 42.005 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.392     | 23.392     | 23.392     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081153   | 0.081153   | 0.081153   |   0.0 |  0.34
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.31347    | 0.31347    | 0.31347    |   0.0 |  1.32
Other   |            | 0.02033    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5887 ave 5887 max 5887 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:  537458 ave 537458 max 537458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537458
Ave neighs/atom = 134.364
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 = 272.93619760612, Press = 3.03083833170887
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -14956.645   -14956.645   -15097.649   -15097.649    272.78183    272.78183    68797.614    68797.614   -1038.5658   -1038.5658 
   15000   -14954.831   -14954.831   -15097.587   -15097.587    276.16977    276.16977    68753.098    68753.098    160.27491    160.27491 
Loop time of 23.7593 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.636 ns/day, 6.600 hours/ns, 42.089 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.328     | 23.328     | 23.328     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082383   | 0.082383   | 0.082383   |   0.0 |  0.35
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.32879    | 0.32879    | 0.32879    |   0.0 |  1.38
Other   |            | 0.0204     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5902 ave 5902 max 5902 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:  537544 ave 537544 max 537544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 537544
Ave neighs/atom = 134.386
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
68758.5195522515

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0