# 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 5.913618618249901*${_u_distance}
variable latticeconst_converted equal 5.913618618249901*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  5.9136186182499
Lattice spacing in x,y,z = 5.91362 5.91362 5.91362
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (59.1362 59.1362 59.1362)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000455141 secs

variable mass_converted equal 227.0*${_u_mass}
variable mass_converted equal 227.0*1

# specify which KIM Model to use
pair_style    kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003
pair_coeff    * * Ac
mass          1 ${mass_converted}
mass          1 227

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 206804.477591344    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 206804.477591344/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 206804.477591344/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 206804.477591344/(1*1*${_u_distance})
variable      V0_metal equal 206804.477591344/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 206804.477591344*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 206804.477591344 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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 = 20.5307
  ghost atom cutoff = 20.5307
  binsize = 10.2653, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 20.5307
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -74760.986   -74760.986   -74912.518   -74912.518       293.15       293.15    206804.48    206804.48    782.81155    782.81155 
    1000   -74602.236   -74602.236   -74760.768   -74760.768    306.69105    306.69105    206968.58    206968.58    3259.3101    3259.3101 
Loop time of 54.3839 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.589 ns/day, 15.107 hours/ns, 18.388 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 53.481     | 53.481     | 53.481     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27534    | 0.27534    | 0.27534    |   0.0 |  0.51
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.54898    | 0.54898    | 0.54898    |   0.0 |  1.01
Other   |            | 0.07828    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.728e+06 ave 2.728e+06 max 2.728e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2728000
Ave neighs/atom = 682
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) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -74602.236   -74602.236   -74760.768   -74760.768    306.69105    306.69105    206968.58    206968.58    3259.3101    3259.3101 
    2000   -74609.801   -74609.801   -74758.373   -74758.373    287.42229    287.42229     207206.8     207206.8   -2110.5312   -2110.5312 
Loop time of 55.7444 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.550 ns/day, 15.485 hours/ns, 17.939 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 55.146     | 55.146     | 55.146     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20297    | 0.20297    | 0.20297    |   0.0 |  0.36
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.2982     | 0.2982     | 0.2982     |   0.0 |  0.53
Other   |            | 0.0972     |            |       |  0.17

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72321e+06 ave 2.72321e+06 max 2.72321e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2723214
Ave neighs/atom = 680.803
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) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -74609.801   -74609.801   -74758.373   -74758.373    287.42229    287.42229     207206.8     207206.8   -2110.5312   -2110.5312 
    3000   -74610.463   -74610.463   -74764.907   -74764.907    298.78119    298.78119    207148.02    207148.02   -1021.7388   -1021.7388 
Loop time of 59.135 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.461 ns/day, 16.426 hours/ns, 16.910 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.41      | 58.41      | 58.41      |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20318    | 0.20318    | 0.20318    |   0.0 |  0.34
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.47729    | 0.47729    | 0.47729    |   0.0 |  0.81
Other   |            | 0.0443     |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72137e+06 ave 2.72137e+06 max 2.72137e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2721372
Ave neighs/atom = 680.343
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) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -74610.463   -74610.463   -74764.907   -74764.907    298.78119    298.78119    207148.02    207148.02   -1021.7388   -1021.7388 
    4000   -74606.343   -74606.343   -74763.842   -74763.842    304.69238    304.69238    207068.41    207068.41     848.6919     848.6919 
Loop time of 59.5124 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.452 ns/day, 16.531 hours/ns, 16.803 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.631     | 58.631     | 58.631     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29887    | 0.29887    | 0.29887    |   0.0 |  0.50
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.47621    | 0.47621    | 0.47621    |   0.0 |  0.80
Other   |            | 0.1061     |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72226e+06 ave 2.72226e+06 max 2.72226e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722264
Ave neighs/atom = 680.566
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) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -74606.343   -74606.343   -74763.842   -74763.842    304.69238    304.69238    207068.41    207068.41     848.6919     848.6919 
    5000   -74612.278   -74612.278   -74762.243   -74762.243    290.11777    290.11777    207082.98    207082.98    551.12786    551.12786 
Loop time of 57.0442 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.515 ns/day, 15.846 hours/ns, 17.530 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.497     | 56.497     | 56.497     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12294    | 0.12294    | 0.12294    |   0.0 |  0.22
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.39925    | 0.39925    | 0.39925    |   0.0 |  0.70
Other   |            | 0.02458    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72248e+06 ave 2.72248e+06 max 2.72248e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722476
Ave neighs/atom = 680.619
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 = 291.085650155099, Press = 29.1511889124519
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -74612.278   -74612.278   -74762.243   -74762.243    290.11777    290.11777    207082.98    207082.98    551.12786    551.12786 
    6000   -74606.565   -74606.565   -74752.848   -74752.848    282.99411    282.99411     207248.6     207248.6    -2851.749    -2851.749 
Loop time of 59.7613 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.446 ns/day, 16.600 hours/ns, 16.733 timesteps/s
35.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.988     | 58.988     | 58.988     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24338    | 0.24338    | 0.24338    |   0.0 |  0.41
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.49125    | 0.49125    | 0.49125    |   0.0 |  0.82
Other   |            | 0.03837    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.7226e+06 ave 2.7226e+06 max 2.7226e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722598
Ave neighs/atom = 680.649
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 = 292.791987360347, Press = -21.9311882671286
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -74606.565   -74606.565   -74752.848   -74752.848    282.99411    282.99411     207248.6     207248.6    -2851.749    -2851.749 
    7000   -74609.811   -74609.811   -74767.016   -74767.016    304.12208    304.12208    207144.35    207144.35   -991.30686   -991.30686 
Loop time of 58.9174 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.466 ns/day, 16.366 hours/ns, 16.973 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.11      | 58.11      | 58.11      |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.383      | 0.383      | 0.383      |   0.0 |  0.65
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.37927    | 0.37927    | 0.37927    |   0.0 |  0.64
Other   |            | 0.04481    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72097e+06 ave 2.72097e+06 max 2.72097e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2720972
Ave neighs/atom = 680.243
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 = 292.811574858149, Press = -7.8864912827424
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -74609.811   -74609.811   -74767.016   -74767.016    304.12208    304.12208    207144.35    207144.35   -991.30686   -991.30686 
    8000   -74609.375   -74609.375   -74759.545   -74759.545    290.51518    290.51518    207101.77    207101.77     241.3861     241.3861 
Loop time of 58.5898 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.475 ns/day, 16.275 hours/ns, 17.068 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.919     | 57.919     | 57.919     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20385    | 0.20385    | 0.20385    |   0.0 |  0.35
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36224    | 0.36224    | 0.36224    |   0.0 |  0.62
Other   |            | 0.1048     |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72252e+06 ave 2.72252e+06 max 2.72252e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722516
Ave neighs/atom = 680.629
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 = 292.839598141333, Press = -5.25134654017522
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -74609.375   -74609.375   -74759.545   -74759.545    290.51518    290.51518    207101.77    207101.77     241.3861     241.3861 
    9000   -74607.556   -74607.556   -74767.961   -74767.961    310.31334    310.31334    207101.09    207101.09   -28.624287   -28.624287 
Loop time of 57.8923 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.492 ns/day, 16.081 hours/ns, 17.273 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.192     | 57.192     | 57.192     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2231     | 0.2231     | 0.2231     |   0.0 |  0.39
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.37254    | 0.37254    | 0.37254    |   0.0 |  0.64
Other   |            | 0.1044     |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72236e+06 ave 2.72236e+06 max 2.72236e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722360
Ave neighs/atom = 680.59
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 = 292.923883435937, Press = -3.97217965862616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -74607.556   -74607.556   -74767.961   -74767.961    310.31334    310.31334    207101.09    207101.09   -28.624287   -28.624287 
   10000   -74607.949   -74607.949   -74758.657   -74758.657    291.55407    291.55407    207200.45    207200.45   -1964.2618   -1964.2618 
Loop time of 58.1833 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.485 ns/day, 16.162 hours/ns, 17.187 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.346     | 57.346     | 57.346     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20344    | 0.20344    | 0.20344    |   0.0 |  0.35
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.53819    | 0.53819    | 0.53819    |   0.0 |  0.92
Other   |            | 0.09532    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72262e+06 ave 2.72262e+06 max 2.72262e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722624
Ave neighs/atom = 680.656
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 = 293.365295027695, Press = -1.1683974573281
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -74607.949   -74607.949   -74758.657   -74758.657    291.55407    291.55407    207200.45    207200.45   -1964.2618   -1964.2618 
   11000   -74605.843   -74605.843   -74760.066   -74760.066     298.3553     298.3553    207137.83    207137.83   -585.74661   -585.74661 
Loop time of 59.0452 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.463 ns/day, 16.401 hours/ns, 16.936 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.235     | 58.235     | 58.235     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2028     | 0.2028     | 0.2028     |   0.0 |  0.34
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.56293    | 0.56293    | 0.56293    |   0.0 |  0.95
Other   |            | 0.04417    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72151e+06 ave 2.72151e+06 max 2.72151e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2721514
Ave neighs/atom = 680.379
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 = 293.435104453201, Press = -2.82256297101318
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -74605.843   -74605.843   -74760.066   -74760.066     298.3553     298.3553    207137.83    207137.83   -585.74661   -585.74661 
   12000   -74608.163   -74608.163   -74760.303   -74760.303    294.32534    294.32534     207104.2     207104.2    166.85226    166.85226 
Loop time of 59.3321 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.456 ns/day, 16.481 hours/ns, 16.854 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.439     | 58.439     | 58.439     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20378    | 0.20378    | 0.20378    |   0.0 |  0.34
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.56435    | 0.56435    | 0.56435    |   0.0 |  0.95
Other   |            | 0.1246     |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.722e+06 ave 2.722e+06 max 2.722e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722004
Ave neighs/atom = 680.501
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 = 293.545929724722, Press = -0.993656547886156
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -74608.163   -74608.163   -74760.303   -74760.303    294.32534    294.32534     207104.2     207104.2    166.85226    166.85226 
   13000   -74609.038   -74609.038   -74758.341   -74758.341    288.83801    288.83801    207129.26    207129.26   -347.54861   -347.54861 
Loop time of 58.2027 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.484 ns/day, 16.167 hours/ns, 17.181 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.322     | 57.322     | 57.322     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3037     | 0.3037     | 0.3037     |   0.0 |  0.52
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4717     | 0.4717     | 0.4717     |   0.0 |  0.81
Other   |            | 0.1054     |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72258e+06 ave 2.72258e+06 max 2.72258e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722584
Ave neighs/atom = 680.646
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 = 293.462606427765, Press = -1.00716115512078
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -74609.038   -74609.038   -74758.341   -74758.341    288.83801    288.83801    207129.26    207129.26   -347.54861   -347.54861 
   14000   -74607.186   -74607.186   -74764.159   -74764.159     303.6751     303.6751     207129.7     207129.7   -549.44167   -549.44167 
Loop time of 58.0722 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.488 ns/day, 16.131 hours/ns, 17.220 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 57.325     | 57.325     | 57.325     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16392    | 0.16392    | 0.16392    |   0.0 |  0.28
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.5185     | 0.5185     | 0.5185     |   0.0 |  0.89
Other   |            | 0.06453    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72186e+06 ave 2.72186e+06 max 2.72186e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2721858
Ave neighs/atom = 680.465
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 = 293.319279893506, Press = -1.79757170617895
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 16.55 | 16.55 | 16.55 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -74607.186   -74607.186   -74764.159   -74764.159     303.6751     303.6751     207129.7     207129.7   -549.44167   -549.44167 
   15000   -74608.715   -74608.715   -74767.102   -74767.102    306.41091    306.41091    207023.34    207023.34    1771.1658    1771.1658 
Loop time of 59.5579 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.451 ns/day, 16.544 hours/ns, 16.790 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 58.887     | 58.887     | 58.887     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20409    | 0.20409    | 0.20409    |   0.0 |  0.34
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42269    | 0.42269    | 0.42269    |   0.0 |  0.71
Other   |            | 0.04453    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    13969 ave 13969 max 13969 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:  2.72234e+06 ave 2.72234e+06 max 2.72234e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 2722338
Ave neighs/atom = 680.585
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
207111.125713689

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0