# 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 4.049763545393944*${_u_distance}
variable latticeconst_converted equal 4.049763545393944*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04976354539394
Lattice spacing in x,y,z = 4.04976 4.04976 4.04976
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.4976 40.4976 40.4976)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000490904 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66418.4903392751    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66418.4903392751/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66418.4903392751/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66418.4903392751/(1*1*${_u_distance})
variable      V0_metal equal 66418.4903392751/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66418.4903392751*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66418.4903392751 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 = 8.6825
  ghost atom cutoff = 8.6825
  binsize = 4.34125, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.6825
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13132.075   -13132.075   -13273.269   -13273.269       273.15       273.15     66418.49     66418.49    2270.6241    2270.6241 
    1000   -12971.488   -12971.488   -13117.601   -13117.601     282.6659     282.6659    68001.865    68001.865    1003.9902    1003.9902 
Loop time of 57.8755 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.493 ns/day, 16.077 hours/ns, 17.278 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.935     | 56.935     | 56.935     |   0.0 | 98.37
Neigh   | 0.19254    | 0.19254    | 0.19254    |   0.0 |  0.33
Comm    | 0.12853    | 0.12853    | 0.12853    |   0.0 |  0.22
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.56753    | 0.56753    | 0.56753    |   0.0 |  0.98
Other   |            | 0.05198    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  638176 ave 638176 max 638176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 638176
Ave neighs/atom = 159.544
Neighbor list builds = 2
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -12971.488   -12971.488   -13117.601   -13117.601     282.6659     282.6659    68001.865    68001.865    1003.9902    1003.9902 
    2000    -12990.33    -12990.33   -13124.816   -13124.816    260.17116    260.17116    67950.577    67950.577    697.21147    697.21147 
Loop time of 56.6957 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.524 ns/day, 15.749 hours/ns, 17.638 timesteps/s
24.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.784     | 55.784     | 55.784     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12606    | 0.12606    | 0.12606    |   0.0 |  0.22
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.71177    | 0.71177    | 0.71177    |   0.0 |  1.26
Other   |            | 0.07391    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  639524 ave 639524 max 639524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 639524
Ave neighs/atom = 159.881
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -12990.33    -12990.33   -13124.816   -13124.816    260.17116    260.17116    67950.577    67950.577    697.21147    697.21147 
    3000   -12976.812   -12976.812   -13121.745   -13121.745    280.38448    280.38448    68087.805    68087.805   -242.51092   -242.51092 
Loop time of 57.1256 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.512 ns/day, 15.868 hours/ns, 17.505 timesteps/s
24.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.311     | 56.311     | 56.311     |   0.0 | 98.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27237    | 0.27237    | 0.27237    |   0.0 |  0.48
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.48965    | 0.48965    | 0.48965    |   0.0 |  0.86
Other   |            | 0.05219    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  640504 ave 640504 max 640504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 640504
Ave neighs/atom = 160.126
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -12976.812   -12976.812   -13121.745   -13121.745    280.38448    280.38448    68087.805    68087.805   -242.51092   -242.51092 
    4000   -12987.372   -12987.372   -13124.941   -13124.941    266.13629    266.13629    68018.673    68018.673    15.203333    15.203333 
Loop time of 56.5529 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.528 ns/day, 15.709 hours/ns, 17.683 timesteps/s
24.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.322     | 55.322     | 55.322     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21447    | 0.21447    | 0.21447    |   0.0 |  0.38
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.91498    | 0.91498    | 0.91498    |   0.0 |  1.62
Other   |            | 0.1015     |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  638386 ave 638386 max 638386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 638386
Ave neighs/atom = 159.596
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -12987.372   -12987.372   -13124.941   -13124.941    266.13629    266.13629    68018.673    68018.673    15.203333    15.203333 
    5000   -12980.939   -12980.939   -13123.132   -13123.132    275.08166    275.08166    68056.295    68056.295   -175.71221   -175.71221 
Loop time of 55.436 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.559 ns/day, 15.399 hours/ns, 18.039 timesteps/s
25.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.779     | 54.779     | 54.779     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066466   | 0.066466   | 0.066466   |   0.0 |  0.12
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.53891    | 0.53891    | 0.53891    |   0.0 |  0.97
Other   |            | 0.05109    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  639628 ave 639628 max 639628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 639628
Ave neighs/atom = 159.907
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 = 277.176186331489, Press = 2.75553608339241
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -12980.939   -12980.939   -13123.132   -13123.132    275.08166    275.08166    68056.295    68056.295   -175.71221   -175.71221 
    6000   -12984.274   -12984.274   -13125.875   -13125.875    273.93636    273.93636    68005.535    68005.535    100.04275    100.04275 
Loop time of 55.4029 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.559 ns/day, 15.390 hours/ns, 18.050 timesteps/s
25.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.19      | 54.19      | 54.19      |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20217    | 0.20217    | 0.20217    |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.87917    | 0.87917    | 0.87917    |   0.0 |  1.59
Other   |            | 0.1314     |            |       |  0.24

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  638890 ave 638890 max 638890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 638890
Ave neighs/atom = 159.722
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 = 273.001515386949, Press = 30.8308442961568
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -12984.274   -12984.274   -13125.875   -13125.875    273.93636    273.93636    68005.535    68005.535    100.04275    100.04275 
    7000    -12982.24    -12982.24   -13125.117   -13125.117    276.40505    276.40505    67969.986    67969.986    579.49754    579.49754 
Loop time of 55.6377 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.553 ns/day, 15.455 hours/ns, 17.973 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.867     | 54.867     | 54.867     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23309    | 0.23309    | 0.23309    |   0.0 |  0.42
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.51672    | 0.51672    | 0.51672    |   0.0 |  0.93
Other   |            | 0.02132    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  639670 ave 639670 max 639670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 639670
Ave neighs/atom = 159.917
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 = 273.262265790472, Press = 18.3719863970583
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -12982.24    -12982.24   -13125.117   -13125.117    276.40505    276.40505    67969.986    67969.986    579.49754    579.49754 
    8000   -12987.708   -12987.708   -13126.897   -13126.897    269.27198    269.27198    67940.122    67940.122    643.81594    643.81594 
Loop time of 55.5499 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.555 ns/day, 15.431 hours/ns, 18.002 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.549     | 54.549     | 54.549     |   0.0 | 98.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32272    | 0.32272    | 0.32272    |   0.0 |  0.58
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.62678    | 0.62678    | 0.62678    |   0.0 |  1.13
Other   |            | 0.05107    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  640256 ave 640256 max 640256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 640256
Ave neighs/atom = 160.064
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 = 272.959271060284, Press = 2.78492289757308
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -12987.708   -12987.708   -13126.897   -13126.897    269.27198    269.27198    67940.122    67940.122    643.81594    643.81594 
    9000   -12985.714   -12985.714   -13126.541   -13126.541    272.43853    272.43853    67932.988    67932.988    812.90118    812.90118 
Loop time of 54.2482 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.593 ns/day, 15.069 hours/ns, 18.434 timesteps/s
25.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.198     | 53.198     | 53.198     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26235    | 0.26235    | 0.26235    |   0.0 |  0.48
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.72678    | 0.72678    | 0.72678    |   0.0 |  1.34
Other   |            | 0.06122    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  640832 ave 640832 max 640832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 640832
Ave neighs/atom = 160.208
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 = 272.972099411558, Press = -2.53752293011317
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -12985.714   -12985.714   -13126.541   -13126.541    272.43853    272.43853    67932.988    67932.988    812.90118    812.90118 
   10000   -12984.092   -12984.092   -13124.211   -13124.211    271.06837    271.06837    67998.162    67998.162    378.36149    378.36149 
Loop time of 54.9858 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.571 ns/day, 15.274 hours/ns, 18.187 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 54.156     | 54.156     | 54.156     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17226    | 0.17226    | 0.17226    |   0.0 |  0.31
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.63647    | 0.63647    | 0.63647    |   0.0 |  1.16
Other   |            | 0.02081    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  640556 ave 640556 max 640556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 640556
Ave neighs/atom = 160.139
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 = 273.038914197461, Press = -1.69690257602036
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -12984.092   -12984.092   -13124.211   -13124.211    271.06837    271.06837    67998.162    67998.162    378.36149    378.36149 
   11000   -12980.522   -12980.522   -13124.304   -13124.304    278.15717    278.15717    68075.241    68075.241   -473.44953   -473.44953 
Loop time of 54.4873 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.586 ns/day, 15.135 hours/ns, 18.353 timesteps/s
26.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.505     | 53.505     | 53.505     |   0.0 | 98.20
Neigh   | 0.077848   | 0.077848   | 0.077848   |   0.0 |  0.14
Comm    | 0.17371    | 0.17371    | 0.17371    |   0.0 |  0.32
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.64921    | 0.64921    | 0.64921    |   0.0 |  1.19
Other   |            | 0.08126    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  638782 ave 638782 max 638782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 638782
Ave neighs/atom = 159.696
Neighbor list builds = 1
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 = 273.16473381287, Press = -1.727195144948
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -12980.522   -12980.522   -13124.304   -13124.304    278.15717    278.15717    68075.241    68075.241   -473.44953   -473.44953 
   12000   -12986.137   -12986.137   -13124.021   -13124.021      266.746      266.746    68076.127    68076.127   -548.12886   -548.12886 
Loop time of 53.2749 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.622 ns/day, 14.799 hours/ns, 18.771 timesteps/s
26.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.582     | 52.582     | 52.582     |   0.0 | 98.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11191    | 0.11191    | 0.11191    |   0.0 |  0.21
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.53052    | 0.53052    | 0.53052    |   0.0 |  1.00
Other   |            | 0.05094    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  638594 ave 638594 max 638594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 638594
Ave neighs/atom = 159.649
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 = 272.965439892631, Press = -4.14119118425256
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -12986.137   -12986.137   -13124.021   -13124.021      266.746      266.746    68076.127    68076.127   -548.12886   -548.12886 
   13000   -12980.264   -12980.264   -13121.883   -13121.883    273.97159    273.97159    68159.142    68159.142   -1119.1955   -1119.1955 
Loop time of 51.5075 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.677 ns/day, 14.308 hours/ns, 19.415 timesteps/s
27.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.533     | 50.533     | 50.533     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14178    | 0.14178    | 0.14178    |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.76102    | 0.76102    | 0.76102    |   0.0 |  1.48
Other   |            | 0.07115    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  638482 ave 638482 max 638482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 638482
Ave neighs/atom = 159.62
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
68026.7456900789

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0