# 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 4.063553899526596*${_u_distance}
variable latticeconst_converted equal 4.063553899526596*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0635538995266
Lattice spacing in x,y,z = 4.06355 4.06355 4.06355
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.6355 40.6355 40.6355)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000473976 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

# specify which KIM Model to use
pair_style    kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67099.3130554549    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67099.3130554549/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67099.3130554549/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67099.3130554549/(1*1*${_u_distance})
variable      V0_metal equal 67099.3130554549/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67099.3130554549*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67099.3130554549 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 = 7.61876
  ghost atom cutoff = 7.61876
  binsize = 3.80938, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.61876
      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   -11669.258   -11669.258   -11841.467   -11841.467       333.15       333.15    67099.313    67099.313    2741.2983    2741.2983 
    1000   -11471.867   -11471.867   -11650.036   -11650.036    344.68075    344.68075    68819.527    68819.527    708.69712    708.69712 
Loop time of 117.951 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.733 ns/day, 32.764 hours/ns, 8.478 timesteps/s
21.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.8      | 116.8      | 116.8      |   0.0 | 99.03
Neigh   | 0.045615   | 0.045615   | 0.045615   |   0.0 |  0.04
Comm    | 0.10863    | 0.10863    | 0.10863    |   0.0 |  0.09
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.83165    | 0.83165    | 0.83165    |   0.0 |  0.71
Other   |            | 0.1601     |            |       |  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:  413386 ave 413386 max 413386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413386
Ave neighs/atom = 103.347
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 = 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   -11471.867   -11471.867   -11650.036   -11650.036    344.68075    344.68075    68819.527    68819.527    708.69712    708.69712 
    2000   -11497.478   -11497.478   -11663.544   -11663.544    321.26588    321.26588    68860.593    68860.593   -1635.8323   -1635.8323 
Loop time of 126.258 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.684 ns/day, 35.072 hours/ns, 7.920 timesteps/s
21.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.24     | 125.24     | 125.24     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098205   | 0.098205   | 0.098205   |   0.0 |  0.08
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.86439    | 0.86439    | 0.86439    |   0.0 |  0.68
Other   |            | 0.05998    |            |       |  0.05

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:  413332 ave 413332 max 413332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413332
Ave neighs/atom = 103.333
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   -11497.478   -11497.478   -11663.544   -11663.544    321.26588    321.26588    68860.593    68860.593   -1635.8323   -1635.8323 
    3000   -11482.663   -11482.663    -11660.54    -11660.54    344.11493    344.11493    68755.591    68755.591    387.80317    387.80317 
Loop time of 127.789 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.676 ns/day, 35.497 hours/ns, 7.825 timesteps/s
21.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.67     | 126.67     | 126.67     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22794    | 0.22794    | 0.22794    |   0.0 |  0.18
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.76411    | 0.76411    | 0.76411    |   0.0 |  0.60
Other   |            | 0.1296     |            |       |  0.10

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:  411246 ave 411246 max 411246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 411246
Ave neighs/atom = 102.811
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 
    3000   -11482.663   -11482.663    -11660.54    -11660.54    344.11493    344.11493    68755.591    68755.591    387.80317    387.80317 
    4000   -11488.998   -11488.998   -11662.736   -11662.736    336.10894    336.10894    68752.211    68752.211    167.59952    167.59952 
Loop time of 125.741 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.687 ns/day, 34.928 hours/ns, 7.953 timesteps/s
21.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.9      | 124.9      | 124.9      |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22772    | 0.22772    | 0.22772    |   0.0 |  0.18
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.55307    | 0.55307    | 0.55307    |   0.0 |  0.44
Other   |            | 0.05952    |            |       |  0.05

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:  413512 ave 413512 max 413512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413512
Ave neighs/atom = 103.378
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 
    4000   -11488.998   -11488.998   -11662.736   -11662.736    336.10894    336.10894    68752.211    68752.211    167.59952    167.59952 
    5000   -11489.006   -11489.006   -11661.952   -11661.952    334.57638    334.57638    68711.748    68711.748    734.86692    734.86692 
Loop time of 127.781 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.676 ns/day, 35.495 hours/ns, 7.826 timesteps/s
21.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.7      | 126.7      | 126.7      |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26015    | 0.26015    | 0.26015    |   0.0 |  0.20
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.69154    | 0.69154    | 0.69154    |   0.0 |  0.54
Other   |            | 0.1305     |            |       |  0.10

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:  413048 ave 413048 max 413048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413048
Ave neighs/atom = 103.262
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 = 332.209676271592, Press = 607.052911842002
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 
    5000   -11489.006   -11489.006   -11661.952   -11661.952    334.57638    334.57638    68711.748    68711.748    734.86692    734.86692 
    6000   -11486.717   -11486.717   -11661.942   -11661.942    338.98311    338.98311    68746.438    68746.438    336.41124    336.41124 
Loop time of 130.166 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.664 ns/day, 36.157 hours/ns, 7.683 timesteps/s
20.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 128.81     | 128.81     | 128.81     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29812    | 0.29812    | 0.29812    |   0.0 |  0.23
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.8784     | 0.8784     | 0.8784     |   0.0 |  0.67
Other   |            | 0.1797     |            |       |  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:  414026 ave 414026 max 414026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414026
Ave neighs/atom = 103.507
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 = 333.299833507989, Press = 34.3241512580445
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 
    6000   -11486.717   -11486.717   -11661.942   -11661.942    338.98311    338.98311    68746.438    68746.438    336.41124    336.41124 
    7000   -11488.568   -11488.568   -11661.135   -11661.135    333.84132    333.84132     68683.23     68683.23    1240.6363    1240.6363 
Loop time of 126.138 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.685 ns/day, 35.038 hours/ns, 7.928 timesteps/s
21.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.19     | 125.19     | 125.19     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17825    | 0.17825    | 0.17825    |   0.0 |  0.14
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.64128    | 0.64128    | 0.64128    |   0.0 |  0.51
Other   |            | 0.1299     |            |       |  0.10

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:  413792 ave 413792 max 413792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413792
Ave neighs/atom = 103.448
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 = 333.21050087786, Press = 11.7537859944332
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 
    7000   -11488.568   -11488.568   -11661.135   -11661.135    333.84132    333.84132     68683.23     68683.23    1240.6363    1240.6363 
    8000   -11485.879   -11485.879   -11658.979   -11658.979    334.87315    334.87315    68749.712    68749.712    600.89097    600.89097 
Loop time of 120.782 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.715 ns/day, 33.551 hours/ns, 8.279 timesteps/s
22.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120        | 120        | 120        |   0.0 | 99.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13749    | 0.13749    | 0.13749    |   0.0 |  0.11
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.59808    | 0.59808    | 0.59808    |   0.0 |  0.50
Other   |            | 0.04941    |            |       |  0.04

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:  414698 ave 414698 max 414698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414698
Ave neighs/atom = 103.674
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 = 333.120643367663, Press = 3.94219296618132
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 
    8000   -11485.879   -11485.879   -11658.979   -11658.979    334.87315    334.87315    68749.712    68749.712    600.89097    600.89097 
    9000    -11494.83    -11494.83   -11662.453   -11662.453    324.27732    324.27732    68669.674    68669.674    1232.3731    1232.3731 
Loop time of 122.748 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.704 ns/day, 34.097 hours/ns, 8.147 timesteps/s
21.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.39     | 121.39     | 121.39     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2674     | 0.2674     | 0.2674     |   0.0 |  0.22
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.93795    | 0.93795    | 0.93795    |   0.0 |  0.76
Other   |            | 0.1497     |            |       |  0.12

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:  413802 ave 413802 max 413802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413802
Ave neighs/atom = 103.451
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 = 332.967639743089, Press = 11.06570477042
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 
    9000    -11494.83    -11494.83   -11662.453   -11662.453    324.27732    324.27732    68669.674    68669.674    1232.3731    1232.3731 
   10000   -11487.383   -11487.383   -11658.177   -11658.177    330.41338    330.41338    68774.636    68774.636    343.65166    343.65166 
Loop time of 124.25 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.695 ns/day, 34.514 hours/ns, 8.048 timesteps/s
21.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.41     | 123.41     | 123.41     |   0.0 | 99.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10758    | 0.10758    | 0.10758    |   0.0 |  0.09
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.70935    | 0.70935    | 0.70935    |   0.0 |  0.57
Other   |            | 0.0194     |            |       |  0.02

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:  414952 ave 414952 max 414952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414952
Ave neighs/atom = 103.738
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 = 332.759221741354, Press = 5.93124235904405
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 
   10000   -11487.383   -11487.383   -11658.177   -11658.177    330.41338    330.41338    68774.636    68774.636    343.65166    343.65166 
   11000   -11487.746   -11487.746   -11657.716   -11657.716    328.81883    328.81883    68788.611    68788.611    167.55984    167.55984 
Loop time of 122.65 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.704 ns/day, 34.069 hours/ns, 8.153 timesteps/s
21.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.72     | 121.72     | 121.72     |   0.0 | 99.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14109    | 0.14109    | 0.14109    |   0.0 |  0.12
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.65818    | 0.65818    | 0.65818    |   0.0 |  0.54
Other   |            | 0.1295     |            |       |  0.11

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:  413048 ave 413048 max 413048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413048
Ave neighs/atom = 103.262
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 = 332.749177633482, Press = 9.63148954031817
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 
   11000   -11487.746   -11487.746   -11657.716   -11657.716    328.81883    328.81883    68788.611    68788.611    167.55984    167.55984 
   12000   -11483.962   -11483.962    -11657.75    -11657.75    336.20584    336.20584    68863.022    68863.022   -853.52927   -853.52927 
Loop time of 124.209 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.696 ns/day, 34.502 hours/ns, 8.051 timesteps/s
21.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123        | 123        | 123        |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15768    | 0.15768    | 0.15768    |   0.0 |  0.13
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.90852    | 0.90852    | 0.90852    |   0.0 |  0.73
Other   |            | 0.1396     |            |       |  0.11

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:  413398 ave 413398 max 413398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413398
Ave neighs/atom = 103.35
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 = 332.752946061696, Press = 4.89703102591826
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 
   12000   -11483.962   -11483.962    -11657.75    -11657.75    336.20584    336.20584    68863.022    68863.022   -853.52927   -853.52927 
   13000   -11489.666   -11489.666    -11660.49    -11660.49    330.47103    330.47103    68837.838    68837.838   -843.93485   -843.93485 
Loop time of 117.099 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.738 ns/day, 32.528 hours/ns, 8.540 timesteps/s
23.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.52     | 116.52     | 116.52     |   0.0 | 99.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072035   | 0.072035   | 0.072035   |   0.0 |  0.06
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.45859    | 0.45859    | 0.45859    |   0.0 |  0.39
Other   |            | 0.0496     |            |       |  0.04

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:  411544 ave 411544 max 411544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 411544
Ave neighs/atom = 102.886
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 = 332.879222400998, Press = 5.74081230898407
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 
   13000   -11489.666   -11489.666    -11660.49    -11660.49    330.47103    330.47103    68837.838    68837.838   -843.93485   -843.93485 
   14000   -11483.702   -11483.702   -11661.599   -11661.599    344.15335    344.15335    68908.136    68908.136   -1853.7086   -1853.7086 
Loop time of 113.747 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.760 ns/day, 31.596 hours/ns, 8.791 timesteps/s
23.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.64     | 112.64     | 112.64     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20749    | 0.20749    | 0.20749    |   0.0 |  0.18
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.7469     | 0.7469     | 0.7469     |   0.0 |  0.66
Other   |            | 0.1498     |            |       |  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:  412076 ave 412076 max 412076 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 412076
Ave neighs/atom = 103.019
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 = 333.04156489266, Press = 2.04645684484409
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 
   14000   -11483.702   -11483.702   -11661.599   -11661.599    344.15335    344.15335    68908.136    68908.136   -1853.7086   -1853.7086 
   15000   -11491.368   -11491.368   -11658.126   -11658.126    322.60392    322.60392    68800.445    68800.445   -204.77457   -204.77457 
Loop time of 110.649 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.781 ns/day, 30.736 hours/ns, 9.038 timesteps/s
24.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.71     | 109.71     | 109.71     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21867    | 0.21867    | 0.21867    |   0.0 |  0.20
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.60811    | 0.60811    | 0.60811    |   0.0 |  0.55
Other   |            | 0.1096     |            |       |  0.10

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:  410198 ave 410198 max 410198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 410198
Ave neighs/atom = 102.549
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 = 333.052478810913, Press = 1.05747528378417
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 
   15000   -11491.368   -11491.368   -11658.126   -11658.126    322.60392    322.60392    68800.445    68800.445   -204.77457   -204.77457 
   16000   -11483.161   -11483.161   -11658.256   -11658.256    338.73223    338.73223    68803.976    68803.976   -8.6652913   -8.6652913 
Loop time of 109.097 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.792 ns/day, 30.305 hours/ns, 9.166 timesteps/s
24.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.28     | 108.28     | 108.28     |   0.0 | 99.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12756    | 0.12756    | 0.12756    |   0.0 |  0.12
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.58837    | 0.58837    | 0.58837    |   0.0 |  0.54
Other   |            | 0.09946    |            |       |  0.09

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:  413092 ave 413092 max 413092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413092
Ave neighs/atom = 103.273
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
68777.8398841889

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0