# 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 3.323440730571747*${_u_distance}
variable latticeconst_converted equal 3.323440730571747*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.32344073057175
Lattice spacing in x,y,z = 3.32344 3.32344 3.32344
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.2344 33.2344 33.2344)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000295162 secs

variable mass_converted equal 180.9479*${_u_mass}
variable mass_converted equal 180.9479*1

# specify which KIM Model to use
pair_style meam/spline
pair_coeff * * ./SM_907764821792_000-files/b'coeff.Ta.OpenKim.meam.spline' Ta
mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36708.2612794193    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36708.2612794193/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36708.2612794193/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36708.2612794193/(1*1*${_u_distance})
variable      V0_metal equal 36708.2612794193/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36708.2612794193*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36708.2612794193 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/spline, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/spline, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -16066.005   -16066.005    -16146.92    -16146.92       313.15       313.15    36708.261    36708.261      2354.45      2354.45 
    1000   -15981.273   -15981.273   -16062.964   -16062.964    316.15331    316.15331     36860.71     36860.71     37.78237     37.78237 
Loop time of 161.45 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.535 ns/day, 44.847 hours/ns, 6.194 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 160.94     | 160.94     | 160.94     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16616    | 0.16616    | 0.16616    |   0.0 |  0.10
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.33652    | 0.33652    | 0.33652    |   0.0 |  0.21
Other   |            | 0.01195    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    112000 ave 112000 max 112000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  224000 ave 224000 max 224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15981.273   -15981.273   -16062.964   -16062.964    316.15331    316.15331     36860.71     36860.71     37.78237     37.78237 
    2000   -15982.363   -15982.363     -16063.8     -16063.8    315.17095    315.17095    36864.864    36864.864   -354.58008   -354.58008 
Loop time of 164.387 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.526 ns/day, 45.663 hours/ns, 6.083 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 163.9      | 163.9      | 163.9      |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10563    | 0.10563    | 0.10563    |   0.0 |  0.06
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.347      | 0.347      | 0.347      |   0.0 |  0.21
Other   |            | 0.03213    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    105997 ave 105997 max 105997 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  211994 ave 211994 max 211994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211994
Ave neighs/atom = 105.997
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) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15982.363   -15982.363     -16063.8     -16063.8    315.17095    315.17095    36864.864    36864.864   -354.58008   -354.58008 
    3000   -15983.323   -15983.323   -16067.208   -16067.208    324.64377    324.64377    36819.196    36819.196    1622.0485    1622.0485 
Loop time of 141.406 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.611 ns/day, 39.279 hours/ns, 7.072 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.11     | 141.11     | 141.11     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065124   | 0.065124   | 0.065124   |   0.0 |  0.05
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.21839    | 0.21839    | 0.21839    |   0.0 |  0.15
Other   |            | 0.01194    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    105981 ave 105981 max 105981 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  211962 ave 211962 max 211962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211962
Ave neighs/atom = 105.981
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) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15983.323   -15983.323   -16067.208   -16067.208    324.64377    324.64377    36819.196    36819.196    1622.0485    1622.0485 
    4000   -15986.303   -15986.303   -16068.643   -16068.643    318.66471    318.66471    36799.956    36799.956     2253.364     2253.364 
Loop time of 144.778 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.597 ns/day, 40.216 hours/ns, 6.907 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144.38     | 144.38     | 144.38     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.085004   | 0.085004   | 0.085004   |   0.0 |  0.06
Output  | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 |   0.0 |  0.00
Modify  | 0.29845    | 0.29845    | 0.29845    |   0.0 |  0.21
Other   |            | 0.01175    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106200 ave 106200 max 106200 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212400 ave 212400 max 212400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212400
Ave neighs/atom = 106.2
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) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -15986.303   -15986.303   -16068.643   -16068.643    318.66471    318.66471    36799.956    36799.956     2253.364     2253.364 
    5000   -15981.876   -15981.876   -16067.899   -16067.899    332.91707    332.91707    36820.391    36820.391    1681.6952    1681.6952 
Loop time of 141.828 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.609 ns/day, 39.397 hours/ns, 7.051 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.48     | 141.48     | 141.48     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065031   | 0.065031   | 0.065031   |   0.0 |  0.05
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.22819    | 0.22819    | 0.22819    |   0.0 |  0.16
Other   |            | 0.05181    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106205 ave 106205 max 106205 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212410 ave 212410 max 212410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212410
Ave neighs/atom = 106.205
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 = 307.165647546199, Press = -845.796086504256
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -15981.876   -15981.876   -16067.899   -16067.899    332.91707    332.91707    36820.391    36820.391    1681.6952    1681.6952 
    6000   -15983.938   -15983.938   -16071.506   -16071.506    338.89502    338.89502    36855.461    36855.461   -663.56038   -663.56038 
Loop time of 137.198 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.630 ns/day, 38.111 hours/ns, 7.289 timesteps/s
40.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.89     | 136.89     | 136.89     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04507    | 0.04507    | 0.04507    |   0.0 |  0.03
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.23148    | 0.23148    | 0.23148    |   0.0 |  0.17
Other   |            | 0.03179    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106276 ave 106276 max 106276 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212552 ave 212552 max 212552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212552
Ave neighs/atom = 106.276
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.445015265993, Press = -69.9618675339606
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15983.938   -15983.938   -16071.506   -16071.506    338.89502    338.89502    36855.461    36855.461   -663.56038   -663.56038 
    7000    -15987.61    -15987.61   -16062.364   -16062.364    289.30574    289.30574    36862.049    36862.049   -320.70646   -320.70646 
Loop time of 159.805 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.541 ns/day, 44.390 hours/ns, 6.258 timesteps/s
34.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 159.43     | 159.43     | 159.43     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04497    | 0.04497    | 0.04497    |   0.0 |  0.03
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.2994     | 0.2994     | 0.2994     |   0.0 |  0.19
Other   |            | 0.03176    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106150 ave 106150 max 106150 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212300 ave 212300 max 212300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212300
Ave neighs/atom = 106.15
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.862733289615, Press = 2.21331236322234
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -15987.61    -15987.61   -16062.364   -16062.364    289.30574    289.30574    36862.049    36862.049   -320.70646   -320.70646 
    8000   -15982.703   -15982.703    -16068.16    -16068.16    330.72747    330.72747    36871.155    36871.155   -1067.8157   -1067.8157 
Loop time of 162.277 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.532 ns/day, 45.077 hours/ns, 6.162 timesteps/s
34.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 161.89     | 161.89     | 161.89     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10538    | 0.10538    | 0.10538    |   0.0 |  0.06
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.25078    | 0.25078    | 0.25078    |   0.0 |  0.15
Other   |            | 0.03202    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    105750 ave 105750 max 105750 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  211500 ave 211500 max 211500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211500
Ave neighs/atom = 105.75
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.659592991745, Press = -14.4735438481729
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15982.703   -15982.703    -16068.16    -16068.16    330.72747    330.72747    36871.155    36871.155   -1067.8157   -1067.8157 
    9000     -15984.5     -15984.5    -16065.41    -16065.41    313.12865    313.12865    36822.428    36822.428    1497.5433    1497.5433 
Loop time of 140.833 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.613 ns/day, 39.120 hours/ns, 7.101 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.44     | 140.44     | 140.44     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10507    | 0.10507    | 0.10507    |   0.0 |  0.07
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.27442    | 0.27442    | 0.27442    |   0.0 |  0.19
Other   |            | 0.01181    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106011 ave 106011 max 106011 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212022 ave 212022 max 212022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212022
Ave neighs/atom = 106.011
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.756485366127, Press = -14.3194875188923
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000     -15984.5     -15984.5    -16065.41    -16065.41    313.12865    313.12865    36822.428    36822.428    1497.5433    1497.5433 
   10000   -15983.343   -15983.343   -16065.058   -16065.058    316.24585    316.24585    36888.171    36888.171   -1869.4473   -1869.4473 
Loop time of 124.27 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.695 ns/day, 34.519 hours/ns, 8.047 timesteps/s
43.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.96     | 123.96     | 123.96     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02486    | 0.02486    | 0.02486    |   0.0 |  0.02
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.24953    | 0.24953    | 0.24953    |   0.0 |  0.20
Other   |            | 0.03181    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106228 ave 106228 max 106228 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212456 ave 212456 max 212456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212456
Ave neighs/atom = 106.228
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.331154836919, Press = -5.45616017026887
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15983.343   -15983.343   -16065.058   -16065.058    316.24585    316.24585    36888.171    36888.171   -1869.4473   -1869.4473 
   11000   -15984.052   -15984.052   -16063.886   -16063.886    308.96733    308.96733    36840.711    36840.711    702.35883    702.35883 
Loop time of 141.227 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.612 ns/day, 39.230 hours/ns, 7.081 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.83     | 140.83     | 140.83     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044743   | 0.044743   | 0.044743   |   0.0 |  0.03
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.28328    | 0.28328    | 0.28328    |   0.0 |  0.20
Other   |            | 0.07198    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    105835 ave 105835 max 105835 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  211670 ave 211670 max 211670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211670
Ave neighs/atom = 105.835
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.672347154709, Press = 4.35473245530562
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15984.052   -15984.052   -16063.886   -16063.886    308.96733    308.96733    36840.711    36840.711    702.35883    702.35883 
   12000   -15979.186   -15979.186     -16061.9     -16061.9    320.11392    320.11392    36843.374    36843.374    963.16669    963.16669 
Loop time of 140.747 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.614 ns/day, 39.096 hours/ns, 7.105 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.34     | 140.34     | 140.34     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14519    | 0.14519    | 0.14519    |   0.0 |  0.10
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.23412    | 0.23412    | 0.23412    |   0.0 |  0.17
Other   |            | 0.03181    |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106169 ave 106169 max 106169 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212338 ave 212338 max 212338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212338
Ave neighs/atom = 106.169
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.616437865613, Press = -3.60354683364838
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15979.186   -15979.186     -16061.9     -16061.9    320.11392    320.11392    36843.374    36843.374    963.16669    963.16669 
   13000   -15985.175   -15985.175   -16067.645   -16067.645    319.16971    319.16971    36857.383    36857.383   -469.60062   -469.60062 
Loop time of 139.59 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.619 ns/day, 38.775 hours/ns, 7.164 timesteps/s
38.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.25     | 139.25     | 139.25     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07485    | 0.07485    | 0.07485    |   0.0 |  0.05
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.25709    | 0.25709    | 0.25709    |   0.0 |  0.18
Other   |            | 0.01181    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    105930 ave 105930 max 105930 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  211860 ave 211860 max 211860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211860
Ave neighs/atom = 105.93
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.029136385887, Press = 1.02916547901487
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15985.175   -15985.175   -16067.645   -16067.645    319.16971    319.16971    36857.383    36857.383   -469.60062   -469.60062 
   14000    -15986.37    -15986.37   -16065.095   -16065.095     304.6703     304.6703    36818.117    36818.117    1960.1069    1960.1069 
Loop time of 133.758 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.646 ns/day, 37.155 hours/ns, 7.476 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 133.43     | 133.43     | 133.43     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.084802   | 0.084802   | 0.084802   |   0.0 |  0.06
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.2144     | 0.2144     | 0.2144     |   0.0 |  0.16
Other   |            | 0.0319     |            |       |  0.02

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106016 ave 106016 max 106016 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212032 ave 212032 max 212032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212032
Ave neighs/atom = 106.016
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.984869057615, Press = 4.53566274942162
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -15986.37    -15986.37   -16065.095   -16065.095     304.6703     304.6703    36818.117    36818.117    1960.1069    1960.1069 
   15000   -15982.956   -15982.956   -16068.078   -16068.078     329.4334     329.4334    36835.511    36835.511    920.40848    920.40848 
Loop time of 142.796 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.605 ns/day, 39.666 hours/ns, 7.003 timesteps/s
38.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.58     | 142.58     | 142.58     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.034043   | 0.034043   | 0.034043   |   0.0 |  0.02
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.171      | 0.171      | 0.171      |   0.0 |  0.12
Other   |            | 0.0151     |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106336 ave 106336 max 106336 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212672 ave 212672 max 212672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212672
Ave neighs/atom = 106.336
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.961718966886, Press = -4.45205263838224
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15982.956   -15982.956   -16068.078   -16068.078     329.4334     329.4334    36835.511    36835.511    920.40848    920.40848 
   16000   -15984.703   -15984.703   -16066.342   -16066.342    315.95009    315.95009     36851.61     36851.61    20.150594    20.150594 
Loop time of 135.245 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.639 ns/day, 37.568 hours/ns, 7.394 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 134.93     | 134.93     | 134.93     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045089   | 0.045089   | 0.045089   |   0.0 |  0.03
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.23047    | 0.23047    | 0.23047    |   0.0 |  0.17
Other   |            | 0.04178    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106136 ave 106136 max 106136 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212272 ave 212272 max 212272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212272
Ave neighs/atom = 106.136
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.10962186768, Press = -1.0133251834318
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15984.703   -15984.703   -16066.342   -16066.342    315.95009    315.95009     36851.61     36851.61    20.150594    20.150594 
   17000   -15982.558   -15982.558   -16061.727   -16061.727    306.39333    306.39333    36870.531    36870.531   -680.19171   -680.19171 
Loop time of 122.941 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.703 ns/day, 34.150 hours/ns, 8.134 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.67     | 122.67     | 122.67     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044677   | 0.044677   | 0.044677   |   0.0 |  0.04
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.19172    | 0.19172    | 0.19172    |   0.0 |  0.16
Other   |            | 0.03156    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106021 ave 106021 max 106021 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212042 ave 212042 max 212042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212042
Ave neighs/atom = 106.021
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.37616287517, Press = 0.394685734934308
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15982.558   -15982.558   -16061.727   -16061.727    306.39333    306.39333    36870.531    36870.531   -680.19171   -680.19171 
   18000   -15984.266   -15984.266    -16067.89    -16067.89    323.63512    323.63512    36836.508    36836.508    726.76912    726.76912 
Loop time of 122.911 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.703 ns/day, 34.142 hours/ns, 8.136 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.61     | 122.61     | 122.61     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024809   | 0.024809   | 0.024809   |   0.0 |  0.02
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.26027    | 0.26027    | 0.26027    |   0.0 |  0.21
Other   |            | 0.01171    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    105736 ave 105736 max 105736 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  211472 ave 211472 max 211472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211472
Ave neighs/atom = 105.736
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.319728602086, Press = 0.880164921539481
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -15984.266   -15984.266    -16067.89    -16067.89    323.63512    323.63512    36836.508    36836.508    726.76912    726.76912 
   19000   -15984.454   -15984.454   -16067.839   -16067.839    322.70874    322.70874    36840.565    36840.565     568.6382     568.6382 
Loop time of 115.166 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.750 ns/day, 31.990 hours/ns, 8.683 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 114.88     | 114.88     | 114.88     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04483    | 0.04483    | 0.04483    |   0.0 |  0.04
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.19059    | 0.19059    | 0.19059    |   0.0 |  0.17
Other   |            | 0.05175    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106123 ave 106123 max 106123 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212246 ave 212246 max 212246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212246
Ave neighs/atom = 106.123
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.309550427397, Press = -0.795994311976881
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -15984.454   -15984.454   -16067.839   -16067.839    322.70874    322.70874    36840.565    36840.565     568.6382     568.6382 
   20000   -15984.879   -15984.879    -16063.71    -16063.71    305.08099    305.08099    36813.633    36813.633    2222.7351    2222.7351 
Loop time of 115.777 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.746 ns/day, 32.160 hours/ns, 8.637 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.51     | 115.51     | 115.51     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095345   | 0.095345   | 0.095345   |   0.0 |  0.08
Output  | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 |   0.0 |  0.00
Modify  | 0.13963    | 0.13963    | 0.13963    |   0.0 |  0.12
Other   |            | 0.03164    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106158 ave 106158 max 106158 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212316 ave 212316 max 212316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212316
Ave neighs/atom = 106.158
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.066835364887, Press = -4.71372616197278
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -15984.879   -15984.879    -16063.71    -16063.71    305.08099    305.08099    36813.633    36813.633    2222.7351    2222.7351 
   21000   -15983.011   -15983.011   -16066.166   -16066.166    321.81824    321.81824    36850.571    36850.571    168.23461    168.23461 
Loop time of 116.881 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.739 ns/day, 32.467 hours/ns, 8.556 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    | 116.69     | 116.69     | 116.69     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064388   | 0.064388   | 0.064388   |   0.0 |  0.06
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.11147    | 0.11147    | 0.11147    |   0.0 |  0.10
Other   |            | 0.01165    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106324 ave 106324 max 106324 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212648 ave 212648 max 212648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212648
Ave neighs/atom = 106.324
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.036983972899, Press = -5.62205431716577
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -15983.011   -15983.011   -16066.166   -16066.166    321.81824    321.81824    36850.571    36850.571    168.23461    168.23461 
   22000    -15981.17    -15981.17   -16064.449   -16064.449    322.30154    322.30154    36875.238    36875.238   -1065.9986   -1065.9986 
Loop time of 127.892 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.676 ns/day, 35.525 hours/ns, 7.819 timesteps/s
43.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 127.48     | 127.48     | 127.48     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16536    | 0.16536    | 0.16536    |   0.0 |  0.13
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.23142    | 0.23142    | 0.23142    |   0.0 |  0.18
Other   |            | 0.01159    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    105911 ave 105911 max 105911 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  211822 ave 211822 max 211822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211822
Ave neighs/atom = 105.911
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.928962574987, Press = -1.99565750233715
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -15981.17    -15981.17   -16064.449   -16064.449    322.30154    322.30154    36875.238    36875.238   -1065.9986   -1065.9986 
   23000   -15984.448   -15984.448   -16066.765   -16066.765    318.57282    318.57282     36799.67     36799.67    2809.0363    2809.0363 
Loop time of 123.136 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.702 ns/day, 34.204 hours/ns, 8.121 timesteps/s
44.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.87     | 122.87     | 122.87     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064698   | 0.064698   | 0.064698   |   0.0 |  0.05
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.19109    | 0.19109    | 0.19109    |   0.0 |  0.16
Other   |            | 0.01143    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    105850 ave 105850 max 105850 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  211700 ave 211700 max 211700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211700
Ave neighs/atom = 105.85
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.893398609516, Press = -1.10346574378754
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -15984.448   -15984.448   -16066.765   -16066.765    318.57282    318.57282     36799.67     36799.67    2809.0363    2809.0363 
   24000   -15984.384   -15984.384   -16068.291   -16068.291    324.73053    324.73053    36812.008    36812.008    2039.4028    2039.4028 
Loop time of 124.063 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.696 ns/day, 34.462 hours/ns, 8.060 timesteps/s
44.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 123.76     | 123.76     | 123.76     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045031   | 0.045031   | 0.045031   |   0.0 |  0.04
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.22229    | 0.22229    | 0.22229    |   0.0 |  0.18
Other   |            | 0.03177    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106299 ave 106299 max 106299 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212598 ave 212598 max 212598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212598
Ave neighs/atom = 106.299
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.779107334237, Press = -4.52444006120659
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -15984.384   -15984.384   -16068.291   -16068.291    324.73053    324.73053    36812.008    36812.008    2039.4028    2039.4028 
   25000   -15981.069   -15981.069   -16064.294   -16064.294    322.08951    322.08951    36845.217    36845.217    493.65322    493.65322 
Loop time of 137.222 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.630 ns/day, 38.117 hours/ns, 7.287 timesteps/s
40.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.92     | 136.92     | 136.92     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.045043   | 0.045043   | 0.045043   |   0.0 |  0.03
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.24668    | 0.24668    | 0.24668    |   0.0 |  0.18
Other   |            | 0.01167    |            |       |  0.01

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106301 ave 106301 max 106301 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212602 ave 212602 max 212602 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212602
Ave neighs/atom = 106.301
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.861361392653, Press = -3.14019255319247
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -15981.069   -15981.069   -16064.294   -16064.294    322.08951    322.08951    36845.217    36845.217    493.65322    493.65322 
   26000   -15984.447   -15984.447   -16064.296   -16064.296    309.02495    309.02495    36887.095    36887.095   -1846.3665   -1846.3665 
Loop time of 121.24 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.713 ns/day, 33.678 hours/ns, 8.248 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.98     | 120.98     | 120.98     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044903   | 0.044903   | 0.044903   |   0.0 |  0.04
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.18573    | 0.18573    | 0.18573    |   0.0 |  0.15
Other   |            | 0.03161    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    106018 ave 106018 max 106018 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  212036 ave 212036 max 212036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212036
Ave neighs/atom = 106.018
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.005350495523, Press = -2.62273616747227
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -15984.447   -15984.447   -16064.296   -16064.296    309.02495    309.02495    36887.095    36887.095   -1846.3665   -1846.3665 
   27000    -15983.29    -15983.29   -16061.019   -16061.019    300.81772    300.81772    36890.345    36890.345   -1381.4001   -1381.4001 
Loop time of 121.095 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.713 ns/day, 33.637 hours/ns, 8.258 timesteps/s
45.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.85     | 120.85     | 120.85     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024574   | 0.024574   | 0.024574   |   0.0 |  0.02
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.18368    | 0.18368    | 0.18368    |   0.0 |  0.15
Other   |            | 0.03162    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    105568 ave 105568 max 105568 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  211136 ave 211136 max 211136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211136
Ave neighs/atom = 105.568
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
36854.6850471399

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0