# 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 3.524220451712608*${_u_distance}
variable latticeconst_converted equal 3.524220451712608*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52422045171261
Lattice spacing in x,y,z = 3.52422 3.52422 3.52422
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2422 35.2422 35.2422)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000453949 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_AcklandTichyVitek_1987v2_Ni__MO_769632475533_000
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43771.275426841    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43771.275426841/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43771.275426841/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43771.275426841/(1*1*${_u_distance})
variable      V0_metal equal 43771.275426841/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43771.275426841*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43771.275426841 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.31717
  ghost atom cutoff = 6.31717
  binsize = 3.15858, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.31717
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17663.781   -17663.781    -17835.99    -17835.99       333.15       333.15    43771.275    43771.275    4202.2051    4202.2051 
    1000   -17480.535   -17480.535   -17653.903   -17653.903    335.39263    335.39263    44605.436    44605.436    2286.9331    2286.9331 
Loop time of 14.6597 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.894 ns/day, 4.072 hours/ns, 68.214 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.127     | 14.127     | 14.127     |   0.0 | 96.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078097   | 0.078097   | 0.078097   |   0.0 |  0.53
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.43469    | 0.43469    | 0.43469    |   0.0 |  2.97
Other   |            | 0.01959    |            |       |  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:  344000 ave 344000 max 344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17480.535   -17480.535   -17653.903   -17653.903    335.39263    335.39263    44605.436    44605.436    2286.9331    2286.9331 
    2000   -17493.119   -17493.119   -17665.605   -17665.605    333.68533    333.68533    44617.244    44617.244   -653.88544   -653.88544 
Loop time of 14.2842 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.049 ns/day, 3.968 hours/ns, 70.008 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.768     | 13.768     | 13.768     |   0.0 | 96.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13833    | 0.13833    | 0.13833    |   0.0 |  0.97
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.31755    | 0.31755    | 0.31755    |   0.0 |  2.22
Other   |            | 0.05977    |            |       |  0.42

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:  343350 ave 343350 max 343350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343350
Ave neighs/atom = 85.8375
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17493.119   -17493.119   -17665.605   -17665.605    333.68533    333.68533    44617.244    44617.244   -653.88544   -653.88544 
    3000     -17490.2     -17490.2   -17660.008   -17660.008    328.50538    328.50538     44651.36     44651.36   -1063.6143   -1063.6143 
Loop time of 14.9742 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.770 ns/day, 4.160 hours/ns, 66.781 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.343     | 14.343     | 14.343     |   0.0 | 95.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13807    | 0.13807    | 0.13807    |   0.0 |  0.92
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.44303    | 0.44303    | 0.44303    |   0.0 |  2.96
Other   |            | 0.04973    |            |       |  0.33

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:  343480 ave 343480 max 343480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343480
Ave neighs/atom = 85.87
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000     -17490.2     -17490.2   -17660.008   -17660.008    328.50538    328.50538     44651.36     44651.36   -1063.6143   -1063.6143 
    4000   -17488.429   -17488.429   -17663.174   -17663.174    338.05622    338.05622    44645.333    44645.333   -1464.0098   -1464.0098 
Loop time of 13.2628 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.514 ns/day, 3.684 hours/ns, 75.399 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.742     | 12.742     | 12.742     |   0.0 | 96.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077993   | 0.077993   | 0.077993   |   0.0 |  0.59
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.3551     | 0.3551     | 0.3551     |   0.0 |  2.68
Other   |            | 0.08749    |            |       |  0.66

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:  343306 ave 343306 max 343306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343306
Ave neighs/atom = 85.8265
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) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17488.429   -17488.429   -17663.174   -17663.174    338.05622    338.05622    44645.333    44645.333   -1464.0098   -1464.0098 
    5000   -17492.882   -17492.882   -17661.604   -17661.604    326.40422    326.40422    44575.252    44575.252    2147.7604    2147.7604 
Loop time of 14.6077 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.915 ns/day, 4.058 hours/ns, 68.457 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.923     | 13.923     | 13.923     |   0.0 | 95.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078166   | 0.078166   | 0.078166   |   0.0 |  0.54
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.54725    | 0.54725    | 0.54725    |   0.0 |  3.75
Other   |            | 0.05968    |            |       |  0.41

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:  343354 ave 343354 max 343354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343354
Ave neighs/atom = 85.8385
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.516505827699, Press = -591.341963134929
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17492.882   -17492.882   -17661.604   -17661.604    326.40422    326.40422    44575.252    44575.252    2147.7604    2147.7604 
    6000   -17486.864   -17486.864    -17660.54    -17660.54    335.98653    335.98653    44604.509    44604.509    971.16059    971.16059 
Loop time of 14.6477 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.899 ns/day, 4.069 hours/ns, 68.270 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.108     | 14.108     | 14.108     |   0.0 | 96.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14818    | 0.14818    | 0.14818    |   0.0 |  1.01
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.35151    | 0.35151    | 0.35151    |   0.0 |  2.40
Other   |            | 0.03965    |            |       |  0.27

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:  343424 ave 343424 max 343424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343424
Ave neighs/atom = 85.856
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 = 332.598347906232, Press = -22.7684771717715
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17486.864   -17486.864    -17660.54    -17660.54    335.98653    335.98653    44604.509    44604.509    971.16059    971.16059 
    7000   -17494.151   -17494.151   -17661.223   -17661.223     323.2118     323.2118    44597.352    44597.352    1153.4177    1153.4177 
Loop time of 13.9058 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.213 ns/day, 3.863 hours/ns, 71.912 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    | 13.387     | 13.387     | 13.387     |   0.0 | 96.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03797    | 0.03797    | 0.03797    |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.44067    | 0.44067    | 0.44067    |   0.0 |  3.17
Other   |            | 0.03972    |            |       |  0.29

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:  343420 ave 343420 max 343420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343420
Ave neighs/atom = 85.855
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.023646524075, Press = 4.18161060714821
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17494.151   -17494.151   -17661.223   -17661.223     323.2118     323.2118    44597.352    44597.352    1153.4177    1153.4177 
    8000   -17490.037   -17490.037   -17663.162   -17663.162    334.92293    334.92293     44658.63     44658.63   -1960.0586   -1960.0586 
Loop time of 14.9164 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.792 ns/day, 4.143 hours/ns, 67.040 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.496     | 14.496     | 14.496     |   0.0 | 97.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038336   | 0.038336   | 0.038336   |   0.0 |  0.26
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36242    | 0.36242    | 0.36242    |   0.0 |  2.43
Other   |            | 0.01954    |            |       |  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:  343406 ave 343406 max 343406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343406
Ave neighs/atom = 85.8515
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 = 332.92677738794, Press = -7.24307421393788
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17490.037   -17490.037   -17663.162   -17663.162    334.92293    334.92293     44658.63     44658.63   -1960.0586   -1960.0586 
    9000   -17490.892   -17490.892   -17661.538   -17661.538    330.12575    330.12575    44654.941    44654.941   -1466.3431   -1466.3431 
Loop time of 15.1287 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.711 ns/day, 4.202 hours/ns, 66.100 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.614     | 14.614     | 14.614     |   0.0 | 96.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13836    | 0.13836    | 0.13836    |   0.0 |  0.91
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33669    | 0.33669    | 0.33669    |   0.0 |  2.23
Other   |            | 0.03996    |            |       |  0.26

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:  343326 ave 343326 max 343326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343326
Ave neighs/atom = 85.8315
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.145092489621, Press = -24.4906822966616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17490.892   -17490.892   -17661.538   -17661.538    330.12575    330.12575    44654.941    44654.941   -1466.3431   -1466.3431 
   10000    -17487.23    -17487.23   -17660.205   -17660.205    334.63049    334.63049    44646.859    44646.859   -921.13368   -921.13368 
Loop time of 14.779 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.846 ns/day, 4.105 hours/ns, 67.664 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.279     | 14.279     | 14.279     |   0.0 | 96.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11867    | 0.11867    | 0.11867    |   0.0 |  0.80
Output  | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 |   0.0 |  0.00
Modify  | 0.32206    | 0.32206    | 0.32206    |   0.0 |  2.18
Other   |            | 0.05963    |            |       |  0.40

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:  343346 ave 343346 max 343346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343346
Ave neighs/atom = 85.8365
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.153741509343, Press = -20.0482300499431
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -17487.23    -17487.23   -17660.205   -17660.205    334.63049    334.63049    44646.859    44646.859   -921.13368   -921.13368 
   11000    -17489.45    -17489.45   -17664.904   -17664.904    339.42806    339.42806    44615.172    44615.172    -51.77266    -51.77266 
Loop time of 14.6124 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.913 ns/day, 4.059 hours/ns, 68.435 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.093     | 14.093     | 14.093     |   0.0 | 96.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078288   | 0.078288   | 0.078288   |   0.0 |  0.54
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.40109    | 0.40109    | 0.40109    |   0.0 |  2.74
Other   |            | 0.03975    |            |       |  0.27

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:  343400 ave 343400 max 343400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343400
Ave neighs/atom = 85.85
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.135802971358, Press = -8.71147706057736
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -17489.45    -17489.45   -17664.904   -17664.904    339.42806    339.42806    44615.172    44615.172    -51.77266    -51.77266 
   12000   -17490.545   -17490.545   -17662.258   -17662.258    332.19111    332.19111    44589.899    44589.899    1353.3188    1353.3188 
Loop time of 14.2178 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.077 ns/day, 3.949 hours/ns, 70.335 timesteps/s
44.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.681     | 13.681     | 13.681     |   0.0 | 96.22
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11785    | 0.11785    | 0.11785    |   0.0 |  0.83
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.37939    | 0.37939    | 0.37939    |   0.0 |  2.67
Other   |            | 0.03949    |            |       |  0.28

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:  343446 ave 343446 max 343446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343446
Ave neighs/atom = 85.8615
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.133889733947, Press = -8.63855273678693
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17490.545   -17490.545   -17662.258   -17662.258    332.19111    332.19111    44589.899    44589.899    1353.3188    1353.3188 
   13000   -17492.983   -17492.983   -17664.646   -17664.646    332.09388    332.09388    44567.556    44567.556    2049.4413    2049.4413 
Loop time of 14.7196 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.870 ns/day, 4.089 hours/ns, 67.936 timesteps/s
43.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.06      | 14.06      | 14.06      |   0.0 | 95.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068345   | 0.068345   | 0.068345   |   0.0 |  0.46
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.53131    | 0.53131    | 0.53131    |   0.0 |  3.61
Other   |            | 0.05973    |            |       |  0.41

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:  343428 ave 343428 max 343428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343428
Ave neighs/atom = 85.857
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.085575483402, Press = -2.68492907129872
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17492.983   -17492.983   -17664.646   -17664.646    332.09388    332.09388    44567.556    44567.556    2049.4413    2049.4413 
   14000   -17487.767   -17487.767   -17661.258   -17661.258    335.63161    335.63161    44602.161    44602.161    1162.0123    1162.0123 
Loop time of 13.9848 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.178 ns/day, 3.885 hours/ns, 71.506 timesteps/s
45.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.497     | 13.497     | 13.497     |   0.0 | 96.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057689   | 0.057689   | 0.057689   |   0.0 |  0.41
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.41086    | 0.41086    | 0.41086    |   0.0 |  2.94
Other   |            | 0.01952    |            |       |  0.14

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:  343422 ave 343422 max 343422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343422
Ave neighs/atom = 85.8555
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.289215570098, Press = 1.95200888644137
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17487.767   -17487.767   -17661.258   -17661.258    335.63161    335.63161    44602.161    44602.161    1162.0123    1162.0123 
   15000   -17493.776   -17493.776   -17665.346   -17665.346    331.91359    331.91359    44654.348    44654.348   -2197.3788   -2197.3788 
Loop time of 14.6537 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.896 ns/day, 4.070 hours/ns, 68.242 timesteps/s
43.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 14.209     | 14.209     | 14.209     |   0.0 | 96.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038472   | 0.038472   | 0.038472   |   0.0 |  0.26
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.38672    | 0.38672    | 0.38672    |   0.0 |  2.64
Other   |            | 0.01954    |            |       |  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:  343390 ave 343390 max 343390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343390
Ave neighs/atom = 85.8475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.227561642291, Press = 2.93298114947765
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17493.776   -17493.776   -17665.346   -17665.346    331.91359    331.91359    44654.348    44654.348   -2197.3788   -2197.3788 
   16000    -17489.59    -17489.59   -17660.872   -17660.872    331.35603    331.35603     44631.04     44631.04   -222.92688   -222.92688 
Loop time of 13.3375 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.478 ns/day, 3.705 hours/ns, 74.977 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 12.861     | 12.861     | 12.861     |   0.0 | 96.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097799   | 0.097799   | 0.097799   |   0.0 |  0.73
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.35967    | 0.35967    | 0.35967    |   0.0 |  2.70
Other   |            | 0.01936    |            |       |  0.15

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:  343346 ave 343346 max 343346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343346
Ave neighs/atom = 85.8365
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.187566938786, Press = -2.28016776173961
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000    -17489.59    -17489.59   -17660.872   -17660.872    331.35603    331.35603     44631.04     44631.04   -222.92688   -222.92688 
   17000   -17491.473   -17491.473   -17666.174   -17666.174    337.97023    337.97023    44639.683    44639.683   -1640.0586   -1640.0586 
Loop time of 14.4669 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.972 ns/day, 4.019 hours/ns, 69.123 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.909     | 13.909     | 13.909     |   0.0 | 96.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15808    | 0.15808    | 0.15808    |   0.0 |  1.09
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.36038    | 0.36038    | 0.36038    |   0.0 |  2.49
Other   |            | 0.03964    |            |       |  0.27

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:  343354 ave 343354 max 343354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343354
Ave neighs/atom = 85.8385
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
44618.4659135568

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0