# 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 4.949355554580694*${_u_distance}
variable latticeconst_converted equal 4.949355554580694*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.94935555458069
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 = 0.000481129 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_ZhouJohnsonWadley_2004_Pb__MO_116920074573_005
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 121240.009595424    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121240.009595424/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121240.009595424/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 121240.009595424/(1*1*${_u_distance})
variable      V0_metal equal 121240.009595424/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 121240.009595424*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 121240.009595424 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   -7907.7832   -7907.7832   -8079.9922   -8079.9922       333.15       333.15    121240.01    121240.01    1518.0519    1518.0519 
    1000   -7695.2731   -7695.2731   -7877.4601   -7877.4601    352.45295    352.45295     125803.6     125803.6    905.64187    905.64187 
Loop time of 19.7057 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.385 ns/day, 5.474 hours/ns, 50.747 timesteps/s
65.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.219     | 19.219     | 19.219     |   0.0 | 97.53
Neigh   | 0.071023   | 0.071023   | 0.071023   |   0.0 |  0.36
Comm    | 0.044954   | 0.044954   | 0.044954   |   0.0 |  0.23
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.33045    | 0.33045    | 0.33045    |   0.0 |  1.68
Other   |            | 0.04033    |            |       |  0.20

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   -7695.2731   -7695.2731   -7877.4601   -7877.4601    352.45295    352.45295     125803.6     125803.6    905.64187    905.64187 
    2000   -7709.4691   -7709.4691   -7886.9904   -7886.9904    343.42703    343.42703    125902.44    125902.44   -184.36382   -184.36382 
Loop time of 21.1684 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.082 ns/day, 5.880 hours/ns, 47.240 timesteps/s
60.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.656     | 20.656     | 20.656     |   0.0 | 97.58
Neigh   | 0.12669    | 0.12669    | 0.12669    |   0.0 |  0.60
Comm    | 0.1063     | 0.1063     | 0.1063     |   0.0 |  0.50
Output  | 7.3195e-05 | 7.3195e-05 | 7.3195e-05 |   0.0 |  0.00
Modify  | 0.25961    | 0.25961    | 0.25961    |   0.0 |  1.23
Other   |            | 0.02016    |            |       |  0.10

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:  532764 ave 532764 max 532764 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532764
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   -7709.4691   -7709.4691   -7886.9904   -7886.9904    343.42703    343.42703    125902.44    125902.44   -184.36382   -184.36382 
    3000   -7713.3534   -7713.3534   -7885.8943   -7885.8943    333.79204    333.79204    125798.77    125798.77     224.8266     224.8266 
Loop time of 21.1915 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.077 ns/day, 5.887 hours/ns, 47.189 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    | 20.721     | 20.721     | 20.721     |   0.0 | 97.78
Neigh   | 0.10627    | 0.10627    | 0.10627    |   0.0 |  0.50
Comm    | 0.0449     | 0.0449     | 0.0449     |   0.0 |  0.21
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.29944    | 0.29944    | 0.29944    |   0.0 |  1.41
Other   |            | 0.01995    |            |       |  0.09

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   -7713.3534   -7713.3534   -7885.8943   -7885.8943    333.79204    333.79204    125798.77    125798.77     224.8266     224.8266 
    4000   -7716.2178   -7716.2178   -7889.3411   -7889.3411    334.91888    334.91888     125797.7     125797.7   -51.930927   -51.930927 
Loop time of 18.1601 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.758 ns/day, 5.044 hours/ns, 55.066 timesteps/s
69.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.748     | 17.748     | 17.748     |   0.0 | 97.73
Neigh   | 0.088123   | 0.088123   | 0.088123   |   0.0 |  0.49
Comm    | 0.06488    | 0.06488    | 0.06488    |   0.0 |  0.36
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.23903    | 0.23903    | 0.23903    |   0.0 |  1.32
Other   |            | 0.02007    |            |       |  0.11

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:  532700 ave 532700 max 532700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532700
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   -7716.2178   -7716.2178   -7889.3411   -7889.3411    334.91888    334.91888     125797.7     125797.7   -51.930927   -51.930927 
    5000   -7721.4553   -7721.4553   -7891.9245   -7891.9245    329.78421    329.78421    125786.06    125786.06   -197.00753   -197.00753 
Loop time of 20.2309 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.271 ns/day, 5.620 hours/ns, 49.429 timesteps/s
62.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.759     | 19.759     | 19.759     |   0.0 | 97.67
Neigh   | 0.06617    | 0.06617    | 0.06617    |   0.0 |  0.33
Comm    | 0.044844   | 0.044844   | 0.044844   |   0.0 |  0.22
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.32066    | 0.32066    | 0.32066    |   0.0 |  1.59
Other   |            | 0.04001    |            |       |  0.20

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:  533276 ave 533276 max 533276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533276
Ave neighs/atom = 133.319
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 = 332.132902088699, Press = -183.794950603881
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   -7891.9245   -7891.9245    329.78421    329.78421    125786.06    125786.06   -197.00753   -197.00753 
    6000   -7719.1904   -7719.1904   -7892.9192   -7892.9192    336.09015    336.09015    125775.45    125775.45   -179.61355   -179.61355 
Loop time of 21.1757 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.080 ns/day, 5.882 hours/ns, 47.224 timesteps/s
60.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.698     | 20.698     | 20.698     |   0.0 | 97.74
Neigh   | 0.099222   | 0.099222   | 0.099222   |   0.0 |  0.47
Comm    | 0.1049     | 0.1049     | 0.1049     |   0.0 |  0.50
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.23365    | 0.23365    | 0.23365    |   0.0 |  1.10
Other   |            | 0.03998    |            |       |  0.19

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:  533226 ave 533226 max 533226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533226
Ave neighs/atom = 133.306
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 = 332.440285092437, Press = 15.8808680219294
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   -7719.1904   -7719.1904   -7892.9192   -7892.9192    336.09015    336.09015    125775.45    125775.45   -179.61355   -179.61355 
    7000    -7721.984    -7721.984    -7894.085    -7894.085    332.94109    332.94109    125478.48    125478.48    659.56032    659.56032 
Loop time of 23.1347 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.735 ns/day, 6.426 hours/ns, 43.225 timesteps/s
54.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.561     | 22.561     | 22.561     |   0.0 | 97.52
Neigh   | 0.10559    | 0.10559    | 0.10559    |   0.0 |  0.46
Comm    | 0.065013   | 0.065013   | 0.065013   |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.3433     | 0.3433     | 0.3433     |   0.0 |  1.48
Other   |            | 0.06009    |            |       |  0.26

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:  533694 ave 533694 max 533694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533694
Ave neighs/atom = 133.423
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 = 332.908814026138, Press = -0.291692220607876
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    -7721.984    -7721.984    -7894.085    -7894.085    332.94109    332.94109    125478.48    125478.48    659.56032    659.56032 
    8000   -7724.1813   -7724.1813   -7894.6531   -7894.6531    329.78924    329.78924    125735.86    125735.86   -224.02199   -224.02199 
Loop time of 19.2521 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.488 ns/day, 5.348 hours/ns, 51.942 timesteps/s
66.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.837     | 18.837     | 18.837     |   0.0 | 97.85
Neigh   | 0.065483   | 0.065483   | 0.065483   |   0.0 |  0.34
Comm    | 0.064955   | 0.064955   | 0.064955   |   0.0 |  0.34
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26429    | 0.26429    | 0.26429    |   0.0 |  1.37
Other   |            | 0.01994    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6231 ave 6231 max 6231 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:  533634 ave 533634 max 533634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533634
Ave neighs/atom = 133.409
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 = 333.054185869125, Press = -4.92177900846391
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   -7724.1813   -7724.1813   -7894.6531   -7894.6531    329.78924    329.78924    125735.86    125735.86   -224.02199   -224.02199 
    9000   -7721.1687   -7721.1687   -7891.8601   -7891.8601    330.21405    330.21405    125925.89    125925.89   -598.75094   -598.75094 
Loop time of 21.5135 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.016 ns/day, 5.976 hours/ns, 46.482 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.098     | 21.098     | 21.098     |   0.0 | 98.07
Neigh   | 0.10572    | 0.10572    | 0.10572    |   0.0 |  0.49
Comm    | 0.064875   | 0.064875   | 0.064875   |   0.0 |  0.30
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.22517    | 0.22517    | 0.22517    |   0.0 |  1.05
Other   |            | 0.02013    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6284 ave 6284 max 6284 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:  533326 ave 533326 max 533326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533326
Ave neighs/atom = 133.332
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 = 332.975363340165, Press = 1.94358972642436
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   -7721.1687   -7721.1687   -7891.8601   -7891.8601    330.21405    330.21405    125925.89    125925.89   -598.75094   -598.75094 
   10000   -7717.8244   -7717.8244   -7889.4475   -7889.4475    332.01653    332.01653    125711.56    125711.56    236.03384    236.03384 
Loop time of 18.7156 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.616 ns/day, 5.199 hours/ns, 53.431 timesteps/s
68.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.304     | 18.304     | 18.304     |   0.0 | 97.80
Neigh   | 0.083553   | 0.083553   | 0.083553   |   0.0 |  0.45
Comm    | 0.064762   | 0.064762   | 0.064762   |   0.0 |  0.35
Output  | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 |   0.0 |  0.00
Modify  | 0.22395    | 0.22395    | 0.22395    |   0.0 |  1.20
Other   |            | 0.03977    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6220 ave 6220 max 6220 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:  532794 ave 532794 max 532794 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532794
Ave neighs/atom = 133.198
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 = 332.752428295857, Press = -3.16321779180011
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   -7717.8244   -7717.8244   -7889.4475   -7889.4475    332.01653    332.01653    125711.56    125711.56    236.03384    236.03384 
   11000   -7724.5951   -7724.5951   -7895.6096   -7895.6096    330.83912    330.83912     125756.9     125756.9   -358.94208   -358.94208 
Loop time of 20.04 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.311 ns/day, 5.567 hours/ns, 49.900 timesteps/s
62.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.615     | 19.615     | 19.615     |   0.0 | 97.88
Neigh   | 0.10683    | 0.10683    | 0.10683    |   0.0 |  0.53
Comm    | 0.065014   | 0.065014   | 0.065014   |   0.0 |  0.32
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.2135     | 0.2135     | 0.2135     |   0.0 |  1.07
Other   |            | 0.03989    |            |       |  0.20

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:  534184 ave 534184 max 534184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 534184
Ave neighs/atom = 133.546
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 = 332.713586574064, Press = -0.471709113164493
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   -7724.5951   -7724.5951   -7895.6096   -7895.6096    330.83912    330.83912     125756.9     125756.9   -358.94208   -358.94208 
   12000   -7717.6354   -7717.6354   -7893.2883   -7893.2883     339.8124     339.8124     125802.5     125802.5   -323.43208   -323.43208 
Loop time of 20.1078 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.297 ns/day, 5.585 hours/ns, 49.732 timesteps/s
64.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.671     | 19.671     | 19.671     |   0.0 | 97.83
Neigh   | 0.11514    | 0.11514    | 0.11514    |   0.0 |  0.57
Comm    | 0.045151   | 0.045151   | 0.045151   |   0.0 |  0.22
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.25587    | 0.25587    | 0.25587    |   0.0 |  1.27
Other   |            | 0.02028    |            |       |  0.10

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:  533948 ave 533948 max 533948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533948
Ave neighs/atom = 133.487
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 = 332.815458942196, Press = -1.15543882687192
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   -7717.6354   -7717.6354   -7893.2883   -7893.2883     339.8124     339.8124     125802.5     125802.5   -323.43208   -323.43208 
   13000   -7717.3555   -7717.3555   -7890.3898   -7890.3898    334.74658    334.74658     125791.2     125791.2   -77.613548   -77.613548 
Loop time of 16.8031 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.142 ns/day, 4.668 hours/ns, 59.513 timesteps/s
75.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.444     | 16.444     | 16.444     |   0.0 | 97.86
Neigh   | 0.062729   | 0.062729   | 0.062729   |   0.0 |  0.37
Comm    | 0.064887   | 0.064887   | 0.064887   |   0.0 |  0.39
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.21141    | 0.21141    | 0.21141    |   0.0 |  1.26
Other   |            | 0.01993    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6194 ave 6194 max 6194 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:  533142 ave 533142 max 533142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533142
Ave neighs/atom = 133.286
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 = 333.055865058731, Press = -1.414958934285
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   -7717.3555   -7717.3555   -7890.3898   -7890.3898    334.74658    334.74658     125791.2     125791.2   -77.613548   -77.613548 
   14000   -7720.2648   -7720.2648   -7890.9896   -7890.9896    330.27877    330.27877    125756.78    125756.78   -65.384457   -65.384457 
Loop time of 19.3014 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.476 ns/day, 5.362 hours/ns, 51.810 timesteps/s
66.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.873     | 18.873     | 18.873     |   0.0 | 97.78
Neigh   | 0.1251     | 0.1251     | 0.1251     |   0.0 |  0.65
Comm    | 0.044941   | 0.044941   | 0.044941   |   0.0 |  0.23
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.21837    | 0.21837    | 0.21837    |   0.0 |  1.13
Other   |            | 0.03992    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6233 ave 6233 max 6233 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:  532418 ave 532418 max 532418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532418
Ave neighs/atom = 133.105
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 = 333.223357641682, Press = 2.35960461498966
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   -7720.2648   -7720.2648   -7890.9896   -7890.9896    330.27877    330.27877    125756.78    125756.78   -65.384457   -65.384457 
   15000   -7718.3978   -7718.3978   -7889.1089   -7889.1089    330.25226    330.25226    125683.29    125683.29    349.19616    349.19616 
Loop time of 20.0542 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.308 ns/day, 5.571 hours/ns, 49.865 timesteps/s
63.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.659     | 19.659     | 19.659     |   0.0 | 98.03
Neigh   | 0.086653   | 0.086653   | 0.086653   |   0.0 |  0.43
Comm    | 0.044864   | 0.044864   | 0.044864   |   0.0 |  0.22
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.22321    | 0.22321    | 0.22321    |   0.0 |  1.11
Other   |            | 0.0401     |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6191 ave 6191 max 6191 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:  532880 ave 532880 max 532880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 532880
Ave neighs/atom = 133.22
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 = 333.18013849478, Press = -1.5002516202417
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   -7718.3978   -7718.3978   -7889.1089   -7889.1089    330.25226    330.25226    125683.29    125683.29    349.19616    349.19616 
   16000   -7720.9282   -7720.9282   -7892.2868   -7892.2868    331.50494    331.50494    125934.06    125934.06   -697.61492   -697.61492 
Loop time of 19.911 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.339 ns/day, 5.531 hours/ns, 50.224 timesteps/s
64.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.325     | 19.325     | 19.325     |   0.0 | 97.06
Neigh   | 0.10708    | 0.10708    | 0.10708    |   0.0 |  0.54
Comm    | 0.10504    | 0.10504    | 0.10504    |   0.0 |  0.53
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31429    | 0.31429    | 0.31429    |   0.0 |  1.58
Other   |            | 0.05984    |            |       |  0.30

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:  533844 ave 533844 max 533844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 533844
Ave neighs/atom = 133.461
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 = 333.216930444245, Press = -2.46095771866138
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   -7720.9282   -7720.9282   -7892.2868   -7892.2868    331.50494    331.50494    125934.06    125934.06   -697.61492   -697.61492 
   17000   -7717.4687   -7717.4687   -7891.6228   -7891.6228    336.91294    336.91294    125627.76    125627.76    410.39069    410.39069 
Loop time of 17.3144 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.990 ns/day, 4.810 hours/ns, 57.755 timesteps/s
73.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.864     | 16.864     | 16.864     |   0.0 | 97.40
Neigh   | 0.082231   | 0.082231   | 0.082231   |   0.0 |  0.47
Comm    | 0.044776   | 0.044776   | 0.044776   |   0.0 |  0.26
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.26402    | 0.26402    | 0.26402    |   0.0 |  1.52
Other   |            | 0.05978    |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6186 ave 6186 max 6186 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
125742.506078367

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0