# 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 4.1529443442821545*${_u_distance}
variable latticeconst_converted equal 4.1529443442821545*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.15294434428215
Lattice spacing in x,y,z = 4.15294 4.15294 4.15294
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (41.5294 41.5294 41.5294)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000442982 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_OBrienBarrPrice_2018_PtAu__MO_946831081299_000
pair_coeff    * * Au
mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 71625.6098648055    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 71625.6098648055/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 71625.6098648055/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 71625.6098648055/(1*1*${_u_distance})
variable      V0_metal equal 71625.6098648055/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 71625.6098648055*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 71625.6098648055 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 7.75
  ghost atom cutoff = 7.75
  binsize = 3.875, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11970.949   -11970.949    -12132.82    -12132.82       313.15       313.15     71625.61     71625.61    2413.8707    2413.8707 
    1000   -11784.463   -11784.463   -11955.831   -11955.831     331.5234     331.5234    72965.191    72965.191    1678.0825    1678.0825 
Loop time of 17.9609 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.810 ns/day, 4.989 hours/ns, 55.676 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.368     | 17.368     | 17.368     |   0.0 | 96.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10915    | 0.10915    | 0.10915    |   0.0 |  0.61
Output  | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 |   0.0 |  0.00
Modify  | 0.43452    | 0.43452    | 0.43452    |   0.0 |  2.42
Other   |            | 0.04972    |            |       |  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:  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) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11784.463   -11784.463   -11955.831   -11955.831     331.5234     331.5234    72965.191    72965.191    1678.0825    1678.0825 
    2000   -11805.474   -11805.474    -11963.63    -11963.63    305.96531    305.96531    72950.798    72950.798    722.05971    722.05971 
Loop time of 20.25 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.267 ns/day, 5.625 hours/ns, 49.383 timesteps/s
44.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.772     | 19.772     | 19.772     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12       | 0.12       | 0.12       |   0.0 |  0.59
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.29798    | 0.29798    | 0.29798    |   0.0 |  1.47
Other   |            | 0.05981    |            |       |  0.30

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:  405170 ave 405170 max 405170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 405170
Ave neighs/atom = 101.293
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) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11805.474   -11805.474    -11963.63    -11963.63    305.96531    305.96531    72950.798    72950.798    722.05971    722.05971 
    3000   -11805.791   -11805.791   -11964.198   -11964.198    306.44913    306.44913    72949.041    72949.041    615.82879    615.82879 
Loop time of 21.4003 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.037 ns/day, 5.945 hours/ns, 46.728 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    | 20.841     | 20.841     | 20.841     |   0.0 | 97.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16007    | 0.16007    | 0.16007    |   0.0 |  0.75
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.35906    | 0.35906    | 0.35906    |   0.0 |  1.68
Other   |            | 0.03988    |            |       |  0.19

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:  403592 ave 403592 max 403592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 403592
Ave neighs/atom = 100.898
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) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11805.791   -11805.791   -11964.198   -11964.198    306.44913    306.44913    72949.041    72949.041    615.82879    615.82879 
    4000   -11802.383   -11802.383   -11964.952   -11964.952    314.50067    314.50067    72998.708    72998.708   -262.93525   -262.93525 
Loop time of 20.0406 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.311 ns/day, 5.567 hours/ns, 49.899 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.622     | 19.622     | 19.622     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080032   | 0.080032   | 0.080032   |   0.0 |  0.40
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.27907    | 0.27907    | 0.27907    |   0.0 |  1.39
Other   |            | 0.05994    |            |       |  0.30

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:  403846 ave 403846 max 403846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 403846
Ave neighs/atom = 100.962
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) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -11802.383   -11802.383   -11964.952   -11964.952    314.50067    314.50067    72998.708    72998.708   -262.93525   -262.93525 
    5000   -11800.664   -11800.664    -11964.45    -11964.45    316.85536    316.85536    73010.534    73010.534   -453.23427   -453.23427 
Loop time of 21.4474 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.028 ns/day, 5.958 hours/ns, 46.626 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    | 20.795     | 20.795     | 20.795     |   0.0 | 96.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099832   | 0.099832   | 0.099832   |   0.0 |  0.47
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.49249    | 0.49249    | 0.49249    |   0.0 |  2.30
Other   |            | 0.0602     |            |       |  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:  402886 ave 402886 max 402886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 402886
Ave neighs/atom = 100.722
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 = 311.797764029518, Press = -189.471872217217
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11800.664   -11800.664    -11964.45    -11964.45    316.85536    316.85536    73010.534    73010.534   -453.23427   -453.23427 
    6000   -11806.344   -11806.344   -11968.614   -11968.614    313.92292    313.92292    72962.368    72962.368   -201.30825   -201.30825 
Loop time of 21.331 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.050 ns/day, 5.925 hours/ns, 46.880 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.855     | 20.855     | 20.855     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1201     | 0.1201     | 0.1201     |   0.0 |  0.56
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.33635    | 0.33635    | 0.33635    |   0.0 |  1.58
Other   |            | 0.01997    |            |       |  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:  402216 ave 402216 max 402216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 402216
Ave neighs/atom = 100.554
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 = 313.666743782769, Press = -1.80471381603766
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11806.344   -11806.344   -11968.614   -11968.614    313.92292    313.92292    72962.368    72962.368   -201.30825   -201.30825 
    7000   -11802.399   -11802.399    -11962.87    -11962.87    310.44231    310.44231    73056.977    73056.977   -1176.2183   -1176.2183 
Loop time of 20.0512 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.309 ns/day, 5.570 hours/ns, 49.872 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.718     | 19.718     | 19.718     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039882   | 0.039882   | 0.039882   |   0.0 |  0.20
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.27323    | 0.27323    | 0.27323    |   0.0 |  1.36
Other   |            | 0.0199     |            |       |  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:  402854 ave 402854 max 402854 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 402854
Ave neighs/atom = 100.713
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 = 313.074036944206, Press = -23.2635989911613
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11802.399   -11802.399    -11962.87    -11962.87    310.44231    310.44231    73056.977    73056.977   -1176.2183   -1176.2183 
    8000   -11801.127   -11801.127   -11966.329   -11966.329    319.59441    319.59441    73009.474    73009.474   -674.83105   -674.83105 
Loop time of 20.3057 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.255 ns/day, 5.640 hours/ns, 49.247 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.846     | 19.846     | 19.846     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094689   | 0.094689   | 0.094689   |   0.0 |  0.47
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.3048     | 0.3048     | 0.3048     |   0.0 |  1.50
Other   |            | 0.05974    |            |       |  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:  401768 ave 401768 max 401768 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 401768
Ave neighs/atom = 100.442
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 = 313.177909323549, Press = -8.27714631994393
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11801.127   -11801.127   -11966.329   -11966.329    319.59441    319.59441    73009.474    73009.474   -674.83105   -674.83105 
    9000   -11807.446   -11807.446   -11968.904   -11968.904    312.35152    312.35152    72927.054    72927.054    417.23942    417.23942 
Loop time of 20.0597 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.307 ns/day, 5.572 hours/ns, 49.851 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.546     | 19.546     | 19.546     |   0.0 | 97.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079908   | 0.079908   | 0.079908   |   0.0 |  0.40
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.37401    | 0.37401    | 0.37401    |   0.0 |  1.86
Other   |            | 0.0599     |            |       |  0.30

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:  402530 ave 402530 max 402530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 402530
Ave neighs/atom = 100.632
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 = 312.887812657632, Press = -3.86808093069466
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11807.446   -11807.446   -11968.904   -11968.904    312.35152    312.35152    72927.054    72927.054    417.23942    417.23942 
   10000   -11800.093   -11800.093   -11962.134   -11962.134    313.47966    313.47966    73059.657    73059.657   -1068.4088   -1068.4088 
Loop time of 19.6048 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.407 ns/day, 5.446 hours/ns, 51.008 timesteps/s
46.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.88      | 18.88      | 18.88      |   0.0 | 96.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1609     | 0.1609     | 0.1609     |   0.0 |  0.82
Output  | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 |   0.0 |  0.00
Modify  | 0.50342    | 0.50342    | 0.50342    |   0.0 |  2.57
Other   |            | 0.05999    |            |       |  0.31

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:  403496 ave 403496 max 403496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 403496
Ave neighs/atom = 100.874
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 = 312.802666454349, Press = -6.7487050324117
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -11800.093   -11800.093   -11962.134   -11962.134    313.47966    313.47966    73059.657    73059.657   -1068.4088   -1068.4088 
   11000   -11808.751   -11808.751   -11968.719   -11968.719    309.46999    309.46999     72932.49     72932.49    292.48199    292.48199 
Loop time of 19.5264 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.425 ns/day, 5.424 hours/ns, 51.213 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.927     | 18.927     | 18.927     |   0.0 | 96.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13025    | 0.13025    | 0.13025    |   0.0 |  0.67
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41947    | 0.41947    | 0.41947    |   0.0 |  2.15
Other   |            | 0.04998    |            |       |  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:  401546 ave 401546 max 401546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 401546
Ave neighs/atom = 100.386
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.77527277992, Press = 0.896550125067488
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11808.751   -11808.751   -11968.719   -11968.719    309.46999    309.46999     72932.49     72932.49    292.48199    292.48199 
   12000   -11805.926   -11805.926   -11966.661   -11966.661    310.95253    310.95253    72995.455    72995.455    -536.3542    -536.3542 
Loop time of 19.3255 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.471 ns/day, 5.368 hours/ns, 51.745 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.895     | 18.895     | 18.895     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059808   | 0.059808   | 0.059808   |   0.0 |  0.31
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.33057    | 0.33057    | 0.33057    |   0.0 |  1.71
Other   |            | 0.03981    |            |       |  0.21

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:  403564 ave 403564 max 403564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 403564
Ave neighs/atom = 100.891
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 = 312.885108412968, Press = -4.02760076596414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11805.926   -11805.926   -11966.661   -11966.661    310.95253    310.95253    72995.455    72995.455    -536.3542    -536.3542 
   13000   -11802.931   -11802.931   -11966.738   -11966.738    316.89669    316.89669     73014.59     73014.59   -863.62868   -863.62868 
Loop time of 18.1196 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.768 ns/day, 5.033 hours/ns, 55.189 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.694     | 17.694     | 17.694     |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040061   | 0.040061   | 0.040061   |   0.0 |  0.22
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34568    | 0.34568    | 0.34568    |   0.0 |  1.91
Other   |            | 0.03984    |            |       |  0.22

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:  402772 ave 402772 max 402772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 402772
Ave neighs/atom = 100.693
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 = 312.900560543349, Press = -8.48607809177662
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -11802.931   -11802.931   -11966.738   -11966.738    316.89669    316.89669     73014.59     73014.59   -863.62868   -863.62868 
   14000   -11803.692   -11803.692   -11964.901   -11964.901     311.8708     311.8708     72973.47     72973.47    218.76025    218.76025 
Loop time of 18.0157 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.796 ns/day, 5.004 hours/ns, 55.507 timesteps/s
50.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.52      | 17.52      | 17.52      |   0.0 | 97.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17016    | 0.17016    | 0.17016    |   0.0 |  0.94
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.30531    | 0.30531    | 0.30531    |   0.0 |  1.69
Other   |            | 0.02005    |            |       |  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:  402172 ave 402172 max 402172 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 402172
Ave neighs/atom = 100.543
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
72981.4649776371

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0