# 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 2.855324625968933*${_u_distance}
variable latticeconst_converted equal 2.855324625968933*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85532462596893
Lattice spacing in x,y,z = 2.85532 2.85532 2.85532
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.5532 28.5532 28.5532)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000279188 secs

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000
pair_coeff    * * Fe
mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23279.1153807964    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1153807964/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1153807964/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23279.1153807964/(1*1*${_u_distance})
variable      V0_metal equal 23279.1153807964/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23279.1153807964*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23279.1153807964 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.3
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8179.4585   -8179.4585   -8244.8702   -8244.8702       253.15       253.15    23279.115    23279.115    3001.2772    3001.2772 
    1000   -8110.6183   -8110.6183   -8170.9242   -8170.9242    233.39007    233.39007    23361.167    23361.167   -1161.2077   -1161.2077 
Loop time of 25.02 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.453 ns/day, 6.950 hours/ns, 39.968 timesteps/s
23.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.303     | 24.303     | 24.303     |   0.0 | 97.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24784    | 0.24784    | 0.24784    |   0.0 |  0.99
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.37627    | 0.37627    | 0.37627    |   0.0 |  1.50
Other   |            | 0.09325    |            |       |  0.37

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  272000 ave 272000 max 272000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272000
Ave neighs/atom = 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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8110.6183   -8110.6183   -8170.9242   -8170.9242    233.39007    233.39007    23361.167    23361.167   -1161.2077   -1161.2077 
    2000   -8110.1556   -8110.1556    -8178.893    -8178.893      266.021      266.021    23315.253    23315.253    1481.6166    1481.6166 
Loop time of 26.9596 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.205 ns/day, 7.489 hours/ns, 37.092 timesteps/s
22.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.494     | 26.494     | 26.494     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14585    | 0.14585    | 0.14585    |   0.0 |  0.54
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.22644    | 0.22644    | 0.22644    |   0.0 |  0.84
Other   |            | 0.09378    |            |       |  0.35

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5437 ave 5437 max 5437 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:  277386 ave 277386 max 277386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277386
Ave neighs/atom = 138.693
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8110.1556   -8110.1556    -8178.893    -8178.893      266.021      266.021    23315.253    23315.253    1481.6166    1481.6166 
    3000   -8111.2536   -8111.2536   -8173.7556   -8173.7556    241.88936    241.88936    23390.585    23390.585   -3051.1288   -3051.1288 
Loop time of 27.9474 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.092 ns/day, 7.763 hours/ns, 35.781 timesteps/s
22.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.236     | 27.236     | 27.236     |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19692    | 0.19692    | 0.19692    |   0.0 |  0.70
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.4282     | 0.4282     | 0.4282     |   0.0 |  1.53
Other   |            | 0.08585    |            |       |  0.31

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5467 ave 5467 max 5467 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:  276916 ave 276916 max 276916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276916
Ave neighs/atom = 138.458
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8111.2536   -8111.2536   -8173.7556   -8173.7556    241.88936    241.88936    23390.585    23390.585   -3051.1288   -3051.1288 
    4000   -8109.5666   -8109.5666    -8176.333    -8176.333    258.39292    258.39292    23357.412    23357.412   -1087.3086   -1087.3086 
Loop time of 25.193 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.430 ns/day, 6.998 hours/ns, 39.694 timesteps/s
23.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.558     | 24.558     | 24.558     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15519    | 0.15519    | 0.15519    |   0.0 |  0.62
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.46689    | 0.46689    | 0.46689    |   0.0 |  1.85
Other   |            | 0.01305    |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5469 ave 5469 max 5469 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:  276074 ave 276074 max 276074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276074
Ave neighs/atom = 138.037
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) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8109.5666   -8109.5666    -8176.333    -8176.333    258.39292    258.39292    23357.412    23357.412   -1087.3086   -1087.3086 
    5000   -8112.0711   -8112.0711   -8176.7815   -8176.7815    250.43585    250.43585    23327.155    23327.155    1179.8696    1179.8696 
Loop time of 25.6923 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.363 ns/day, 7.137 hours/ns, 38.922 timesteps/s
23.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.176     | 25.176     | 25.176     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12528    | 0.12528    | 0.12528    |   0.0 |  0.49
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.30739    | 0.30739    | 0.30739    |   0.0 |  1.20
Other   |            | 0.08411    |            |       |  0.33

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5465 ave 5465 max 5465 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:  276474 ave 276474 max 276474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276474
Ave neighs/atom = 138.237
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 = 253.450085815066, Press = 169.089055322851
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8112.0711   -8112.0711   -8176.7815   -8176.7815    250.43585    250.43585    23327.155    23327.155    1179.8696    1179.8696 
    6000   -8109.3933   -8109.3933   -8175.8547   -8175.8547    257.21258    257.21258    23358.098    23358.098   -975.39405   -975.39405 
Loop time of 25.7542 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.355 ns/day, 7.154 hours/ns, 38.829 timesteps/s
23.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.376     | 25.376     | 25.376     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12502    | 0.12502    | 0.12502    |   0.0 |  0.49
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.20958    | 0.20958    | 0.20958    |   0.0 |  0.81
Other   |            | 0.04338    |            |       |  0.17

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  276442 ave 276442 max 276442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276442
Ave neighs/atom = 138.221
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 = 252.423428797857, Press = 1.12645615922567
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8109.3933   -8109.3933   -8175.8547   -8175.8547    257.21258    257.21258    23358.098    23358.098   -975.39405   -975.39405 
    7000    -8111.307    -8111.307   -8176.5917   -8176.5917    252.65878    252.65878    23341.103    23341.103    561.01283    561.01283 
Loop time of 25.3154 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.413 ns/day, 7.032 hours/ns, 39.502 timesteps/s
24.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.708     | 24.708     | 24.708     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10056    | 0.10056    | 0.10056    |   0.0 |  0.40
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.46258    | 0.46258    | 0.46258    |   0.0 |  1.83
Other   |            | 0.04399    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5455 ave 5455 max 5455 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:  276566 ave 276566 max 276566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276566
Ave neighs/atom = 138.283
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 = 252.516603532136, Press = -22.666034696237
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -8111.307    -8111.307   -8176.5917   -8176.5917    252.65878    252.65878    23341.103    23341.103    561.01283    561.01283 
    8000    -8111.016    -8111.016   -8175.1215   -8175.1215    248.09507    248.09507    23304.409    23304.409    2634.9805    2634.9805 
Loop time of 24.7817 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.486 ns/day, 6.884 hours/ns, 40.352 timesteps/s
25.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.308     | 24.308     | 24.308     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.097826   | 0.097826   | 0.097826   |   0.0 |  0.39
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.30176    | 0.30176    | 0.30176    |   0.0 |  1.22
Other   |            | 0.07394    |            |       |  0.30

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5463 ave 5463 max 5463 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:  276050 ave 276050 max 276050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276050
Ave neighs/atom = 138.025
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 = 252.910736001109, Press = 11.7109630963591
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -8111.016    -8111.016   -8175.1215   -8175.1215    248.09507    248.09507    23304.409    23304.409    2634.9805    2634.9805 
    9000   -8107.8236   -8107.8236   -8173.6107   -8173.6107    254.60266    254.60266    23389.608    23389.608   -2740.6958   -2740.6958 
Loop time of 23.05 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.748 ns/day, 6.403 hours/ns, 43.384 timesteps/s
26.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.469     | 22.469     | 22.469     |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1252     | 0.1252     | 0.1252     |   0.0 |  0.54
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.3529     | 0.3529     | 0.3529     |   0.0 |  1.53
Other   |            | 0.103      |            |       |  0.45

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5458 ave 5458 max 5458 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:  277050 ave 277050 max 277050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 277050
Ave neighs/atom = 138.525
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 = 253.290272078258, Press = -2.04476106773228
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8107.8236   -8107.8236   -8173.6107   -8173.6107    254.60266    254.60266    23389.608    23389.608   -2740.6958   -2740.6958 
   10000   -8111.8607   -8111.8607   -8176.8539   -8176.8539    251.53051    251.53051    23351.943    23351.943   -737.33496   -737.33496 
Loop time of 22.9523 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.764 ns/day, 6.376 hours/ns, 43.569 timesteps/s
26.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.534     | 22.534     | 22.534     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1156     | 0.1156     | 0.1156     |   0.0 |  0.50
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.23993    | 0.23993    | 0.23993    |   0.0 |  1.05
Other   |            | 0.06291    |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5460 ave 5460 max 5460 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:  276378 ave 276378 max 276378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276378
Ave neighs/atom = 138.189
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 = 253.413701548308, Press = -11.0815318877337
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8111.8607   -8111.8607   -8176.8539   -8176.8539    251.53051    251.53051    23351.943    23351.943   -737.33496   -737.33496 
   11000   -8112.2406   -8112.2406   -8175.9169   -8175.9169    246.43368    246.43368    23310.686    23310.686    2055.8723    2055.8723 
Loop time of 22.5629 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.829 ns/day, 6.267 hours/ns, 44.321 timesteps/s
27.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.934     | 21.934     | 21.934     |   0.0 | 97.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.065567   | 0.065567   | 0.065567   |   0.0 |  0.29
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.48987    | 0.48987    | 0.48987    |   0.0 |  2.17
Other   |            | 0.07322    |            |       |  0.32

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5457 ave 5457 max 5457 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:  276268 ave 276268 max 276268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276268
Ave neighs/atom = 138.134
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 = 253.191421895143, Press = 4.05024998811112
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8112.2406   -8112.2406   -8175.9169   -8175.9169    246.43368    246.43368    23310.686    23310.686    2055.8723    2055.8723 
   12000    -8110.382    -8110.382   -8174.5011   -8174.5011     248.1475     248.1475    23375.016    23375.016    -2378.388    -2378.388 
Loop time of 25.6288 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.371 ns/day, 7.119 hours/ns, 39.019 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.971     | 24.971     | 24.971     |   0.0 | 97.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10664    | 0.10664    | 0.10664    |   0.0 |  0.42
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.44728    | 0.44728    | 0.44728    |   0.0 |  1.75
Other   |            | 0.104      |            |       |  0.41

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5462 ave 5462 max 5462 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:  276874 ave 276874 max 276874 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276874
Ave neighs/atom = 138.437
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 = 253.351857815969, Press = 0.507151151335272
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -8110.382    -8110.382   -8174.5011   -8174.5011     248.1475     248.1475    23375.016    23375.016    -2378.388    -2378.388 
   13000   -8108.7621   -8108.7621   -8176.5834   -8176.5834    262.47557    262.47557    23343.551    23343.551     77.99976     77.99976 
Loop time of 25.4673 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.393 ns/day, 7.074 hours/ns, 39.266 timesteps/s
24.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.899     | 24.899     | 24.899     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27588    | 0.27588    | 0.27588    |   0.0 |  1.08
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.2181     | 0.2181     | 0.2181     |   0.0 |  0.86
Other   |            | 0.07385    |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5450 ave 5450 max 5450 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:  276366 ave 276366 max 276366 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276366
Ave neighs/atom = 138.183
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 = 253.379687771262, Press = -3.86866040213991
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8108.7621   -8108.7621   -8176.5834   -8176.5834    262.47557    262.47557    23343.551    23343.551     77.99976     77.99976 
   14000   -8112.2137   -8112.2137   -8178.2643   -8178.2643    255.62256    255.62256     23340.05     23340.05   -68.476688   -68.476688 
Loop time of 24.8625 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.475 ns/day, 6.906 hours/ns, 40.221 timesteps/s
24.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.352     | 24.352     | 24.352     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.096415   | 0.096415   | 0.096415   |   0.0 |  0.39
Output  | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 |   0.0 |  0.00
Modify  | 0.37059    | 0.37059    | 0.37059    |   0.0 |  1.49
Other   |            | 0.04383    |            |       |  0.18

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5452 ave 5452 max 5452 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:  276322 ave 276322 max 276322 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276322
Ave neighs/atom = 138.161
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 = 253.370042374925, Press = 1.66916423178004
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8112.2137   -8112.2137   -8178.2643   -8178.2643    255.62256    255.62256     23340.05     23340.05   -68.476688   -68.476688 
   15000   -8111.2689   -8111.2689   -8175.9989   -8175.9989    250.51163    250.51163    23371.226    23371.226   -1544.1091   -1544.1091 
Loop time of 25.7749 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.352 ns/day, 7.160 hours/ns, 38.797 timesteps/s
24.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.353     | 25.353     | 25.353     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12635    | 0.12635    | 0.12635    |   0.0 |  0.49
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.24156    | 0.24156    | 0.24156    |   0.0 |  0.94
Other   |            | 0.05346    |            |       |  0.21

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5469 ave 5469 max 5469 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:  276428 ave 276428 max 276428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276428
Ave neighs/atom = 138.214
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 = 253.294555401163, Press = -3.17548140769304
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8111.2689   -8111.2689   -8175.9989   -8175.9989    250.51163    250.51163    23371.226    23371.226   -1544.1091   -1544.1091 
   16000   -8110.5227   -8110.5227   -8176.1474   -8176.1474    253.97427    253.97427    23326.349    23326.349    1216.5561    1216.5561 
Loop time of 25.2326 on 1 procs for 1000 steps with 2000 atoms

Performance: 3.424 ns/day, 7.009 hours/ns, 39.631 timesteps/s
24.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.734     | 24.734     | 24.734     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035447   | 0.035447   | 0.035447   |   0.0 |  0.14
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.45016    | 0.45016    | 0.45016    |   0.0 |  1.78
Other   |            | 0.0132     |            |       |  0.05

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5449 ave 5449 max 5449 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:  276174 ave 276174 max 276174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 276174
Ave neighs/atom = 138.087
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
23342.9391048902

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0