# 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 4.949355715513235*${_u_distance}
variable latticeconst_converted equal 4.949355715513235*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.94935571551324
Lattice spacing in x,y,z = 4.94936 4.94936 4.94936
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (49.4936 49.4936 49.4936)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000486135 secs

variable mass_converted equal 207.2*${_u_mass}
variable mass_converted equal 207.2*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Pb__MO_988703794028_000
pair_coeff    * * Pb
mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 121240.021422094    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121240.021422094/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121240.021422094/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 121240.021422094/(1*1*${_u_distance})
variable      V0_metal equal 121240.021422094/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 121240.021422094*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 121240.021422094 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 = 9.82562
  ghost atom cutoff = 9.82562
  binsize = 4.91281, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 9.82562
      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   -7907.7834   -7907.7834   -8079.9924   -8079.9924       333.15       333.15    121240.02    121240.02    1517.3653    1517.3653 
    1000   -7695.2733   -7695.2733     -7877.46     -7877.46    352.45262    352.45262    125803.61    125803.61    905.65923    905.65923 
Loop time of 21.1987 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.076 ns/day, 5.889 hours/ns, 47.173 timesteps/s
60.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.751     | 20.751     | 20.751     |   0.0 | 97.89
Neigh   | 0.084345   | 0.084345   | 0.084345   |   0.0 |  0.40
Comm    | 0.044088   | 0.044088   | 0.044088   |   0.0 |  0.21
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.27913    | 0.27913    | 0.27913    |   0.0 |  1.32
Other   |            | 0.03992    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6290 ave 6290 max 6290 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:  534050 ave 534050 max 534050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534050
Ave neighs/atom = 133.512
Neighbor list builds = 3
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) = 5.375 | 5.375 | 5.375 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7695.2733   -7695.2733     -7877.46     -7877.46    352.45262    352.45262    125803.61    125803.61    905.65923    905.65923 
    2000    -7709.469    -7709.469   -7886.9903   -7886.9903    343.42708    343.42708    125902.45    125902.45   -184.41214   -184.41214 
Loop time of 21.4834 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.022 ns/day, 5.968 hours/ns, 46.548 timesteps/s
59.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.035     | 21.035     | 21.035     |   0.0 | 97.91
Neigh   | 0.083058   | 0.083058   | 0.083058   |   0.0 |  0.39
Comm    | 0.10495    | 0.10495    | 0.10495    |   0.0 |  0.49
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.22049    | 0.22049    | 0.22049    |   0.0 |  1.03
Other   |            | 0.04023    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6237 ave 6237 max 6237 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:  532766 ave 532766 max 532766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532766
Ave neighs/atom = 133.191
Neighbor list builds = 4
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) = 5.375 | 5.375 | 5.375 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -7709.469    -7709.469   -7886.9903   -7886.9903    343.42708    343.42708    125902.45    125902.45   -184.41214   -184.41214 
    3000   -7713.3531   -7713.3531   -7885.8944   -7885.8944    333.79273    333.79273    125798.78    125798.78    224.89342    224.89342 
Loop time of 20.9538 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.123 ns/day, 5.820 hours/ns, 47.724 timesteps/s
60.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.51      | 20.51      | 20.51      |   0.0 | 97.88
Neigh   | 0.080614   | 0.080614   | 0.080614   |   0.0 |  0.38
Comm    | 0.1042     | 0.1042     | 0.1042     |   0.0 |  0.50
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.23903    | 0.23903    | 0.23903    |   0.0 |  1.14
Other   |            | 0.02009    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6271 ave 6271 max 6271 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:  532278 ave 532278 max 532278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532278
Ave neighs/atom = 133.07
Neighbor list builds = 4
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) = 5.375 | 5.375 | 5.375 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7713.3531   -7713.3531   -7885.8944   -7885.8944    333.79273    333.79273    125798.78    125798.78    224.89342    224.89342 
    4000   -7716.2176   -7716.2176   -7889.3405   -7889.3405    334.91794    334.91794    125797.73    125797.73    -51.91275    -51.91275 
Loop time of 21.3306 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.051 ns/day, 5.925 hours/ns, 46.881 timesteps/s
59.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.849     | 20.849     | 20.849     |   0.0 | 97.74
Neigh   | 0.13966    | 0.13966    | 0.13966    |   0.0 |  0.65
Comm    | 0.043931   | 0.043931   | 0.043931   |   0.0 |  0.21
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.27826    | 0.27826    | 0.27826    |   0.0 |  1.30
Other   |            | 0.01988    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6241 ave 6241 max 6241 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:  532702 ave 532702 max 532702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532702
Ave neighs/atom = 133.175
Neighbor list builds = 4
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) = 5.375 | 5.375 | 5.375 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7716.2176   -7716.2176   -7889.3405   -7889.3405    334.91794    334.91794    125797.73    125797.73    -51.91275    -51.91275 
    5000   -7721.4553   -7721.4553   -7891.9256   -7891.9256    329.78649    329.78649    125785.96    125785.96   -196.74195   -196.74195 
Loop time of 25.0644 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.447 ns/day, 6.962 hours/ns, 39.897 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    | 24.441     | 24.441     | 24.441     |   0.0 | 97.51
Neigh   | 0.15333    | 0.15333    | 0.15333    |   0.0 |  0.61
Comm    | 0.082751   | 0.082751   | 0.082751   |   0.0 |  0.33
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.36781    | 0.36781    | 0.36781    |   0.0 |  1.47
Other   |            | 0.0196     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6166 ave 6166 max 6166 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:  533272 ave 533272 max 533272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533272
Ave neighs/atom = 133.318
Neighbor list builds = 4
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 = 332.133891773718, Press = -183.936756764414
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7721.4553   -7721.4553   -7891.9256   -7891.9256    329.78649    329.78649    125785.96    125785.96   -196.74195   -196.74195 
    6000   -7719.1912   -7719.1912   -7892.9201   -7892.9201    336.09045    336.09045    125775.68    125775.68   -180.33775   -180.33775 
Loop time of 25.458 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.394 ns/day, 7.072 hours/ns, 39.280 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    | 24.947     | 24.947     | 24.947     |   0.0 | 97.99
Neigh   | 0.1243     | 0.1243     | 0.1243     |   0.0 |  0.49
Comm    | 0.10343    | 0.10343    | 0.10343    |   0.0 |  0.41
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.26291    | 0.26291    | 0.26291    |   0.0 |  1.03
Other   |            | 0.01989    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6301 ave 6301 max 6301 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:  533220 ave 533220 max 533220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533220
Ave neighs/atom = 133.305
Neighbor list builds = 4
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 = 332.44038163231, Press = 15.8702505242075
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -7719.1912   -7719.1912   -7892.9201   -7892.9201    336.09045    336.09045    125775.68    125775.68   -180.33775   -180.33775 
    7000   -7721.9856   -7721.9856   -7894.0858   -7894.0858     332.9394     332.9394    125478.59    125478.59    659.20837    659.20837 
Loop time of 25.2659 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.420 ns/day, 7.018 hours/ns, 39.579 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    | 24.772     | 24.772     | 24.772     |   0.0 | 98.05
Neigh   | 0.12637    | 0.12637    | 0.12637    |   0.0 |  0.50
Comm    | 0.064187   | 0.064187   | 0.064187   |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26311    | 0.26311    | 0.26311    |   0.0 |  1.04
Other   |            | 0.03973    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6213 ave 6213 max 6213 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:  533700 ave 533700 max 533700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533700
Ave neighs/atom = 133.425
Neighbor list builds = 4
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 = 332.908896753374, Press = -0.283611954066376
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7721.9856   -7721.9856   -7894.0858   -7894.0858     332.9394     332.9394    125478.59    125478.59    659.20837    659.20837 
    8000   -7724.1782   -7724.1782   -7894.6536   -7894.6536    329.79623    329.79623    125735.59    125735.59   -223.10269   -223.10269 
Loop time of 25.3568 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.407 ns/day, 7.044 hours/ns, 39.437 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    | 24.8       | 24.8       | 24.8       |   0.0 | 97.80
Neigh   | 0.15065    | 0.15065    | 0.15065    |   0.0 |  0.59
Comm    | 0.063412   | 0.063412   | 0.063412   |   0.0 |  0.25
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.26299    | 0.26299    | 0.26299    |   0.0 |  1.04
Other   |            | 0.07987    |            |       |  0.32

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6240 ave 6240 max 6240 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:  533618 ave 533618 max 533618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533618
Ave neighs/atom = 133.405
Neighbor list builds = 4
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 = 333.054345137715, Press = -4.92298158068471
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7724.1782   -7724.1782   -7894.6536   -7894.6536    329.79623    329.79623    125735.59    125735.59   -223.10269   -223.10269 
    9000   -7721.1604   -7721.1604   -7891.8583   -7891.8583    330.22677    330.22677    125926.06    125926.06   -598.94601   -598.94601 
Loop time of 25.4834 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.390 ns/day, 7.079 hours/ns, 39.241 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    | 24.851     | 24.851     | 24.851     |   0.0 | 97.52
Neigh   | 0.14711    | 0.14711    | 0.14711    |   0.0 |  0.58
Comm    | 0.063274   | 0.063274   | 0.063274   |   0.0 |  0.25
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36259    | 0.36259    | 0.36259    |   0.0 |  1.42
Other   |            | 0.05984    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6286 ave 6286 max 6286 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:  533324 ave 533324 max 533324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533324
Ave neighs/atom = 133.331
Neighbor list builds = 4
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 = 332.975627884996, Press = 1.94311534375021
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7721.1604   -7721.1604   -7891.8583   -7891.8583    330.22677    330.22677    125926.06    125926.06   -598.94601   -598.94601 
   10000   -7717.8281   -7717.8281    -7889.444    -7889.444    332.00252    332.00252    125711.64    125711.64     235.9973     235.9973 
Loop time of 25.2855 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.417 ns/day, 7.024 hours/ns, 39.548 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.814     | 24.814     | 24.814     |   0.0 | 98.14
Neigh   | 0.10424    | 0.10424    | 0.10424    |   0.0 |  0.41
Comm    | 0.083532   | 0.083532   | 0.083532   |   0.0 |  0.33
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.26367    | 0.26367    | 0.26367    |   0.0 |  1.04
Other   |            | 0.02007    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6217 ave 6217 max 6217 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:  532758 ave 532758 max 532758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532758
Ave neighs/atom = 133.19
Neighbor list builds = 4
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 = 332.751948532148, Press = -3.15382844648985
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7717.8281   -7717.8281    -7889.444    -7889.444    332.00252    332.00252    125711.64    125711.64     235.9973     235.9973 
   11000    -7724.614    -7724.614    -7895.635    -7895.635    330.85172    330.85172    125756.33    125756.33   -358.84413   -358.84413 
Loop time of 24.9878 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.458 ns/day, 6.941 hours/ns, 40.020 timesteps/s
50.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.438     | 24.438     | 24.438     |   0.0 | 97.80
Neigh   | 0.10162    | 0.10162    | 0.10162    |   0.0 |  0.41
Comm    | 0.12401    | 0.12401    | 0.12401    |   0.0 |  0.50
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.2834     | 0.2834     | 0.2834     |   0.0 |  1.13
Other   |            | 0.04032    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6201 ave 6201 max 6201 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:  534190 ave 534190 max 534190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534190
Ave neighs/atom = 133.548
Neighbor list builds = 4
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 = 332.712464238365, Press = -0.471133180781378
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -7724.614    -7724.614    -7895.635    -7895.635    330.85172    330.85172    125756.33    125756.33   -358.84413   -358.84413 
   12000    -7717.938    -7717.938    -7893.437    -7893.437    339.51465    339.51465    125798.13    125798.13   -320.61837   -320.61837 
Loop time of 21.5653 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.006 ns/day, 5.990 hours/ns, 46.371 timesteps/s
58.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.119     | 21.119     | 21.119     |   0.0 | 97.93
Neigh   | 0.11524    | 0.11524    | 0.11524    |   0.0 |  0.53
Comm    | 0.083652   | 0.083652   | 0.083652   |   0.0 |  0.39
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.20639    | 0.20639    | 0.20639    |   0.0 |  0.96
Other   |            | 0.04067    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6217 ave 6217 max 6217 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:  533912 ave 533912 max 533912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533912
Ave neighs/atom = 133.478
Neighbor list builds = 4
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 = 332.812059695161, Press = -1.19772811938285
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -7717.938    -7717.938    -7893.437    -7893.437    339.51465    339.51465    125798.13    125798.13   -320.61837   -320.61837 
   13000   -7717.3965   -7717.3965   -7890.3677   -7890.3677     334.6245     334.6245    125793.13    125793.13   -83.300499   -83.300499 
Loop time of 24.5533 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.519 ns/day, 6.820 hours/ns, 40.728 timesteps/s
51.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.934     | 23.934     | 23.934     |   0.0 | 97.48
Neigh   | 0.13844    | 0.13844    | 0.13844    |   0.0 |  0.56
Comm    | 0.14307    | 0.14307    | 0.14307    |   0.0 |  0.58
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.31823    | 0.31823    | 0.31823    |   0.0 |  1.30
Other   |            | 0.01963    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6197 ave 6197 max 6197 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:  533162 ave 533162 max 533162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533162
Ave neighs/atom = 133.291
Neighbor list builds = 4
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 = 333.052115606824, Press = -1.39551777828631
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7717.3965   -7717.3965   -7890.3677   -7890.3677     334.6245     334.6245    125793.13    125793.13   -83.300499   -83.300499 
   14000   -7720.4677   -7720.4677   -7891.3196   -7891.3196    330.52456    330.52456    125758.76    125758.76   -111.23326   -111.23326 
Loop time of 23.2992 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.708 ns/day, 6.472 hours/ns, 42.920 timesteps/s
54.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.811     | 22.811     | 22.811     |   0.0 | 97.91
Neigh   | 0.12169    | 0.12169    | 0.12169    |   0.0 |  0.52
Comm    | 0.042882   | 0.042882   | 0.042882   |   0.0 |  0.18
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.30344    | 0.30344    | 0.30344    |   0.0 |  1.30
Other   |            | 0.01963    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6245 ave 6245 max 6245 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:  533202 ave 533202 max 533202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533202
Ave neighs/atom = 133.3
Neighbor list builds = 4
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 = 333.102197807738, Press = 1.77194963561625
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7720.4677   -7720.4677   -7891.3196   -7891.3196    330.52456    330.52456    125758.76    125758.76   -111.23326   -111.23326 
   15000    -7716.903    -7716.903   -7887.9597   -7887.9597    330.92074    330.92074    125679.86    125679.86    442.63929    442.63929 
Loop time of 23.9344 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.610 ns/day, 6.648 hours/ns, 41.781 timesteps/s
52.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.35      | 23.35      | 23.35      |   0.0 | 97.56
Neigh   | 0.12719    | 0.12719    | 0.12719    |   0.0 |  0.53
Comm    | 0.083382   | 0.083382   | 0.083382   |   0.0 |  0.35
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.33378    | 0.33378    | 0.33378    |   0.0 |  1.39
Other   |            | 0.04028    |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6201 ave 6201 max 6201 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:  532692 ave 532692 max 532692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532692
Ave neighs/atom = 133.173
Neighbor list builds = 4
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 = 333.113972307912, Press = -1.43137802403877
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -7716.903    -7716.903   -7887.9597   -7887.9597    330.92074    330.92074    125679.86    125679.86    442.63929    442.63929 
   16000     -7718.96     -7718.96   -7891.1638   -7891.1638    333.14007    333.14007     125949.6     125949.6   -653.70072   -653.70072 
Loop time of 22.7349 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.800 ns/day, 6.315 hours/ns, 43.985 timesteps/s
55.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.167     | 22.167     | 22.167     |   0.0 | 97.50
Neigh   | 0.14085    | 0.14085    | 0.14085    |   0.0 |  0.62
Comm    | 0.063724   | 0.063724   | 0.063724   |   0.0 |  0.28
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.34308    | 0.34308    | 0.34308    |   0.0 |  1.51
Other   |            | 0.0199     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6258 ave 6258 max 6258 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:  533664 ave 533664 max 533664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533664
Ave neighs/atom = 133.416
Neighbor list builds = 4
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 = 333.205610495855, Press = -3.02263605112205
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.375 | 5.375 | 5.375 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000     -7718.96     -7718.96   -7891.1638   -7891.1638    333.14007    333.14007     125949.6     125949.6   -653.70072   -653.70072 
   17000   -7718.3009   -7718.3009   -7892.0858   -7892.0858    336.19872    336.19872    125660.45    125660.45    276.00731    276.00731 
Loop time of 26.7035 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.236 ns/day, 7.418 hours/ns, 37.448 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.094     | 26.094     | 26.094     |   0.0 | 97.72
Neigh   | 0.14305    | 0.14305    | 0.14305    |   0.0 |  0.54
Comm    | 0.063435   | 0.063435   | 0.063435   |   0.0 |  0.24
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36313    | 0.36313    | 0.36313    |   0.0 |  1.36
Other   |            | 0.03968    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6188 ave 6188 max 6188 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:  532534 ave 532534 max 532534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532534
Ave neighs/atom = 133.133
Neighbor list builds = 4
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
125741.771137341

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0