# 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 3.149100035429001*${_u_distance}
variable latticeconst_converted equal 3.149100035429001*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.149100035429
Lattice spacing in x,y,z = 3.1491 3.1491 3.1491
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.491 31.491 31.491)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000289917 secs

variable mass_converted equal 95.94*${_u_mass}
variable mass_converted equal 95.94*1

# specify which KIM Model to use
pair_style adp
pair_coeff * * ./SM_682749584055_000-files/b'U_Mo.adp.txt' Mo
mass          1 ${mass_converted}
mass          1 95.94

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31229.0929578012    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31229.0929578012/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31229.0929578012/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31229.0929578012/(1*1*${_u_distance})
variable      V0_metal equal 31229.0929578012/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31229.0929578012*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31229.0929578012 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 = 8.197
  ghost atom cutoff = 8.197
  binsize = 4.0985, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13674.577   -13674.577    -13760.66    -13760.66       333.15       333.15    31229.093    31229.093    2944.2561    2944.2561 
    1000   -13586.982   -13586.982   -13674.933   -13674.933    340.37825    340.37825    31513.102    31513.102   -3133.6615   -3133.6615 
Loop time of 18.043 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.789 ns/day, 5.012 hours/ns, 55.423 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.726     | 17.726     | 17.726     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031219   | 0.031219   | 0.031219   |   0.0 |  0.17
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.25386    | 0.25386    | 0.25386    |   0.0 |  1.41
Other   |            | 0.03192    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    168000 ave 168000 max 168000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 168000
Ave neighs/atom = 84
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13586.982   -13586.982   -13674.933   -13674.933    340.37825    340.37825    31513.102    31513.102   -3133.6615   -3133.6615 
    2000    -13586.54    -13586.54   -13674.413   -13674.413    340.07454    340.07454    31469.838    31469.838    1063.0581    1063.0581 
Loop time of 17.3686 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.975 ns/day, 4.825 hours/ns, 57.575 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.163     | 17.163     | 17.163     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091154   | 0.091154   | 0.091154   |   0.0 |  0.52
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.1025     | 0.1025     | 0.1025     |   0.0 |  0.59
Other   |            | 0.01213    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    150388 ave 150388 max 150388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 150388
Ave neighs/atom = 75.194
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -13586.54    -13586.54   -13674.413   -13674.413    340.07454    340.07454    31469.838    31469.838    1063.0581    1063.0581 
    3000   -13589.383   -13589.383   -13680.207   -13680.207    351.50039    351.50039    31507.915    31507.915   -3379.8401   -3379.8401 
Loop time of 17.4188 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.960 ns/day, 4.839 hours/ns, 57.409 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.212     | 17.212     | 17.212     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091511   | 0.091511   | 0.091511   |   0.0 |  0.53
Output  | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 |   0.0 |  0.00
Modify  | 0.083595   | 0.083595   | 0.083595   |   0.0 |  0.48
Other   |            | 0.03196    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    150925 ave 150925 max 150925 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 150925
Ave neighs/atom = 75.4625
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13589.383   -13589.383   -13680.207   -13680.207    351.50039    351.50039    31507.915    31507.915   -3379.8401   -3379.8401 
    4000   -13585.893   -13585.893   -13670.829   -13670.829    328.71077    328.71077    31446.414    31446.414    4145.6023    4145.6023 
Loop time of 16.8765 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.120 ns/day, 4.688 hours/ns, 59.254 timesteps/s
48.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.572     | 16.572     | 16.572     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11145    | 0.11145    | 0.11145    |   0.0 |  0.66
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.18137    | 0.18137    | 0.18137    |   0.0 |  1.07
Other   |            | 0.01198    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    150418 ave 150418 max 150418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 150418
Ave neighs/atom = 75.209
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13585.893   -13585.893   -13670.829   -13670.829    328.71077    328.71077    31446.414    31446.414    4145.6023    4145.6023 
    5000   -13589.862   -13589.862   -13676.503   -13676.503    335.30814    335.30814    31495.675    31495.675   -1358.6564   -1358.6564 
Loop time of 17.6585 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.893 ns/day, 4.905 hours/ns, 56.630 timesteps/s
46.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.332     | 17.332     | 17.332     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091236   | 0.091236   | 0.091236   |   0.0 |  0.52
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.20266    | 0.20266    | 0.20266    |   0.0 |  1.15
Other   |            | 0.03233    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    151442 ave 151442 max 151442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151442
Ave neighs/atom = 75.721
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 = 328.096461675299, Press = 1.26293435620216
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13589.862   -13589.862   -13676.503   -13676.503    335.30814    335.30814    31495.675    31495.675   -1358.6564   -1358.6564 
    6000   -13586.444   -13586.444   -13670.678   -13670.678    325.99148    325.99148    31481.779    31481.779    665.42469    665.42469 
Loop time of 17.6077 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.907 ns/day, 4.891 hours/ns, 56.793 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.399     | 17.399     | 17.399     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031067   | 0.031067   | 0.031067   |   0.0 |  0.18
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.16579    | 0.16579    | 0.16579    |   0.0 |  0.94
Other   |            | 0.01174    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    150697 ave 150697 max 150697 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 150697
Ave neighs/atom = 75.3485
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.178524118444, Press = 14.7878380517981
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13586.444   -13586.444   -13670.678   -13670.678    325.99148    325.99148    31481.779    31481.779    665.42469    665.42469 
    7000   -13584.999   -13584.999   -13670.894   -13670.894    332.42123    332.42123    31512.873    31512.873   -1716.6143   -1716.6143 
Loop time of 17.9816 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.805 ns/day, 4.995 hours/ns, 55.612 timesteps/s
46.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.635     | 17.635     | 17.635     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061431   | 0.061431   | 0.061431   |   0.0 |  0.34
Output  | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 |   0.0 |  0.00
Modify  | 0.25346    | 0.25346    | 0.25346    |   0.0 |  1.41
Other   |            | 0.03197    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    150787 ave 150787 max 150787 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 150787
Ave neighs/atom = 75.3935
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.560015697917, Press = 17.6855588399145
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13584.999   -13584.999   -13670.894   -13670.894    332.42123    332.42123    31512.873    31512.873   -1716.6143   -1716.6143 
    8000   -13588.806   -13588.806   -13673.069   -13673.069    326.10878    326.10878    31493.545    31493.545   -852.19551   -852.19551 
Loop time of 17.6515 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.895 ns/day, 4.903 hours/ns, 56.652 timesteps/s
47.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.441     | 17.441     | 17.441     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07161    | 0.07161    | 0.07161    |   0.0 |  0.41
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1267     | 0.1267     | 0.1267     |   0.0 |  0.72
Other   |            | 0.01187    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    150305 ave 150305 max 150305 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 150305
Ave neighs/atom = 75.1525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.485082639121, Press = -2.61113201027428
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13588.806   -13588.806   -13673.069   -13673.069    326.10878    326.10878    31493.545    31493.545   -852.19551   -852.19551 
    9000   -13584.193   -13584.193   -13671.411   -13671.411    337.54396    337.54396    31483.317    31483.317    957.84093    957.84093 
Loop time of 16.7172 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.168 ns/day, 4.644 hours/ns, 59.819 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    | 16.526     | 16.526     | 16.526     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051361   | 0.051361   | 0.051361   |   0.0 |  0.31
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.1279     | 0.1279     | 0.1279     |   0.0 |  0.77
Other   |            | 0.012      |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    150725 ave 150725 max 150725 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 150725
Ave neighs/atom = 75.3625
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.894953881359, Press = 11.6449094900232
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13584.193   -13584.193   -13671.411   -13671.411    337.54396    337.54396    31483.317    31483.317    957.84093    957.84093 
   10000   -13588.795   -13588.795   -13672.755   -13672.755    324.93518    324.93518    31479.367    31479.367    799.89839    799.89839 
Loop time of 16.9238 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.105 ns/day, 4.701 hours/ns, 59.089 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    | 16.653     | 16.653     | 16.653     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091394   | 0.091394   | 0.091394   |   0.0 |  0.54
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.1473     | 0.1473     | 0.1473     |   0.0 |  0.87
Other   |            | 0.03194    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    150837 ave 150837 max 150837 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 150837
Ave neighs/atom = 75.4185
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.907812409325, Press = 15.9554355309916
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13588.795   -13588.795   -13672.755   -13672.755    324.93518    324.93518    31479.367    31479.367    799.89839    799.89839 
   11000   -13585.409   -13585.409   -13669.578   -13669.578    325.74341    325.74341    31536.684    31536.684   -3704.6976   -3704.6976 
Loop time of 16.5797 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.211 ns/day, 4.605 hours/ns, 60.315 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    | 16.35      | 16.35      | 16.35      |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051117   | 0.051117   | 0.051117   |   0.0 |  0.31
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16682    | 0.16682    | 0.16682    |   0.0 |  1.01
Other   |            | 0.01213    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    150813 ave 150813 max 150813 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 150813
Ave neighs/atom = 75.4065
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.821742849304, Press = 7.75789661095834
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13585.409   -13585.409   -13669.578   -13669.578    325.74341    325.74341    31536.684    31536.684   -3704.6976   -3704.6976 
   12000   -13591.455   -13591.455    -13677.08    -13677.08    331.37544    331.37544    31455.129    31455.129    1998.3645    1998.3645 
Loop time of 16.676 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.181 ns/day, 4.632 hours/ns, 59.966 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    | 16.425     | 16.425     | 16.425     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05135    | 0.05135    | 0.05135    |   0.0 |  0.31
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.16805    | 0.16805    | 0.16805    |   0.0 |  1.01
Other   |            | 0.03201    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    150051 ave 150051 max 150051 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 150051
Ave neighs/atom = 75.0255
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.555542744317, Press = 10.1885941122511
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13591.455   -13591.455    -13677.08    -13677.08    331.37544    331.37544    31455.129    31455.129    1998.3645    1998.3645 
   13000   -13584.759   -13584.759   -13673.152   -13673.152    342.08964    342.08964     31479.95     31479.95    1185.2168    1185.2168 
Loop time of 16.704 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.172 ns/day, 4.640 hours/ns, 59.866 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    | 16.413     | 16.413     | 16.413     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032091   | 0.032091   | 0.032091   |   0.0 |  0.19
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.18702    | 0.18702    | 0.18702    |   0.0 |  1.12
Other   |            | 0.07194    |            |       |  0.43

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    151282 ave 151282 max 151282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151282
Ave neighs/atom = 75.641
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.443571258255, Press = -3.7552675946024
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13584.759   -13584.759   -13673.152   -13673.152    342.08964    342.08964     31479.95     31479.95    1185.2168    1185.2168 
   14000   -13586.807   -13586.807   -13675.152   -13675.152    341.90433    341.90433    31492.893    31492.893   -950.59827   -950.59827 
Loop time of 16.9215 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.106 ns/day, 4.700 hours/ns, 59.097 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    | 16.769     | 16.769     | 16.769     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053694   | 0.053694   | 0.053694   |   0.0 |  0.32
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.086671   | 0.086671   | 0.086671   |   0.0 |  0.51
Other   |            | 0.01188    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    150838 ave 150838 max 150838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 150838
Ave neighs/atom = 75.419
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.342247788967, Press = 1.93321222881679
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13586.807   -13586.807   -13675.152   -13675.152    341.90433    341.90433    31492.893    31492.893   -950.59827   -950.59827 
   15000   -13591.028   -13591.028   -13674.155   -13674.155    321.71041    321.71041    31468.037    31468.037    1245.7786    1245.7786 
Loop time of 16.8087 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.140 ns/day, 4.669 hours/ns, 59.493 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    | 16.516     | 16.516     | 16.516     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.032289   | 0.032289   | 0.032289   |   0.0 |  0.19
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.22848    | 0.22848    | 0.22848    |   0.0 |  1.36
Other   |            | 0.0318     |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    150655 ave 150655 max 150655 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 150655
Ave neighs/atom = 75.3275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.033190461817, Press = -0.225457403372336
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13591.028   -13591.028   -13674.155   -13674.155    321.71041    321.71041    31468.037    31468.037    1245.7786    1245.7786 
   16000   -13586.137   -13586.137   -13674.645   -13674.645    342.53616    342.53616    31472.887    31472.887    1029.3405    1029.3405 
Loop time of 16.871 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.121 ns/day, 4.686 hours/ns, 59.273 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    | 16.559     | 16.559     | 16.559     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071307   | 0.071307   | 0.071307   |   0.0 |  0.42
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.20838    | 0.20838    | 0.20838    |   0.0 |  1.24
Other   |            | 0.03204    |            |       |  0.19

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    151075 ave 151075 max 151075 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151075
Ave neighs/atom = 75.5375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.68840101836, Press = -1.40311391180056
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13586.137   -13586.137   -13674.645   -13674.645    342.53616    342.53616    31472.887    31472.887    1029.3405    1029.3405 
   17000   -13585.555   -13585.555   -13672.246   -13672.246    335.50419    335.50419     31531.77     31531.77    -3662.209    -3662.209 
Loop time of 16.736 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.163 ns/day, 4.649 hours/ns, 59.751 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    | 16.406     | 16.406     | 16.406     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091169   | 0.091169   | 0.091169   |   0.0 |  0.54
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.22668    | 0.22668    | 0.22668    |   0.0 |  1.35
Other   |            | 0.01164    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    150876 ave 150876 max 150876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 150876
Ave neighs/atom = 75.438
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.709035548604, Press = -3.22623013653145
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13585.555   -13585.555   -13672.246   -13672.246    335.50419    335.50419     31531.77     31531.77    -3662.209    -3662.209 
   18000   -13589.444   -13589.444   -13675.666   -13675.666    333.68817    333.68817    31446.396    31446.396    3234.9498    3234.9498 
Loop time of 16.7517 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.158 ns/day, 4.653 hours/ns, 59.696 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    | 16.541     | 16.541     | 16.541     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051211   | 0.051211   | 0.051211   |   0.0 |  0.31
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.1474     | 0.1474     | 0.1474     |   0.0 |  0.88
Other   |            | 0.01207    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    150144 ave 150144 max 150144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 150144
Ave neighs/atom = 75.072
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.755726041099, Press = 1.64653025613902
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.446 | 6.446 | 6.446 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13589.444   -13589.444   -13675.666   -13675.666    333.68817    333.68817    31446.396    31446.396    3234.9498    3234.9498 
   19000   -13586.427   -13586.427   -13673.469   -13673.469    336.86344    336.86344    31483.712    31483.712    442.26253    442.26253 
Loop time of 16.5304 on 1 procs for 1000 steps with 2000 atoms

Performance: 5.227 ns/day, 4.592 hours/ns, 60.495 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    | 16.258     | 16.258     | 16.258     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11289    | 0.11289    | 0.11289    |   0.0 |  0.68
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.14708    | 0.14708    | 0.14708    |   0.0 |  0.89
Other   |            | 0.01188    |            |       |  0.07

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    151143 ave 151143 max 151143 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 151143
Ave neighs/atom = 75.5715
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
31485.6807683247

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0