# 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 3.302531123161316*${_u_distance}
variable latticeconst_converted equal 3.302531123161316*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.30253112316132
Lattice spacing in x,y,z = 3.30253 3.30253 3.30253
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.0253 33.0253 33.0253)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.00030899 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouWadleyJohnson_2001_CuTa__MO_547744193826_000
pair_coeff    * * 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 36019.7552350823    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36019.7552350823/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36019.7552350823/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36019.7552350823/(1*1*${_u_distance})
variable      V0_metal equal 36019.7552350823/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36019.7552350823*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36019.7552350823 Angstroms^3

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.39534
  ghost atom cutoff = 8.39534
  binsize = 4.19767, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.39534
      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   -16104.256   -16104.256   -16180.003   -16180.003       293.15       293.15    36019.755    36019.755    2246.1737    2246.1737 
    1000   -16027.704   -16027.704   -16101.938   -16101.938    287.29433    287.29433    36135.179    36135.179    214.47992    214.47992 
Loop time of 8.57011 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.082 ns/day, 2.381 hours/ns, 116.685 timesteps/s
60.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.251      | 8.251      | 8.251      |   0.0 | 96.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081464   | 0.081464   | 0.081464   |   0.0 |  0.95
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.20595    | 0.20595    | 0.20595    |   0.0 |  2.40
Other   |            | 0.0317     |            |       |  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   -16027.704   -16027.704   -16101.938   -16101.938    287.29433    287.29433    36135.179    36135.179    214.47992    214.47992 
    2000   -16025.113   -16025.113    -16104.25    -16104.25     306.2705     306.2705    36216.275    36216.275   -3660.6927   -3660.6927 
Loop time of 8.88053 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.729 ns/day, 2.467 hours/ns, 112.606 timesteps/s
61.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.6734     | 8.6734     | 8.6734     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031526   | 0.031526   | 0.031526   |   0.0 |  0.36
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.14411    | 0.14411    | 0.14411    |   0.0 |  1.62
Other   |            | 0.03148    |            |       |  0.35

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5440 ave 5440 max 5440 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:  273218 ave 273218 max 273218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273218
Ave neighs/atom = 136.609
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   -16025.113   -16025.113    -16104.25    -16104.25     306.2705     306.2705    36216.275    36216.275   -3660.6927   -3660.6927 
    3000   -16028.505   -16028.505   -16111.752   -16111.752    322.17592    322.17592    36187.761    36187.761   -2516.4973   -2516.4973 
Loop time of 11.5627 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.472 ns/day, 3.212 hours/ns, 86.485 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.317     | 11.317     | 11.317     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091718   | 0.091718   | 0.091718   |   0.0 |  0.79
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.12249    | 0.12249    | 0.12249    |   0.0 |  1.06
Other   |            | 0.03144    |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5444 ave 5444 max 5444 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:  272788 ave 272788 max 272788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272788
Ave neighs/atom = 136.394
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   -16028.505   -16028.505   -16111.752   -16111.752    322.17592    322.17592    36187.761    36187.761   -2516.4973   -2516.4973 
    4000   -16025.714   -16025.714   -16102.192   -16102.192    295.97787    295.97787    36158.348    36158.348   -464.67571   -464.67571 
Loop time of 11.3451 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.616 ns/day, 3.151 hours/ns, 88.144 timesteps/s
47.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.131     | 11.131     | 11.131     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031353   | 0.031353   | 0.031353   |   0.0 |  0.28
Output  | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 |   0.0 |  0.00
Modify  | 0.15149    | 0.15149    | 0.15149    |   0.0 |  1.34
Other   |            | 0.03138    |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5431 ave 5431 max 5431 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:  272684 ave 272684 max 272684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272684
Ave neighs/atom = 136.342
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   -16025.714   -16025.714   -16102.192   -16102.192    295.97787    295.97787    36158.348    36158.348   -464.67571   -464.67571 
    5000   -16029.643   -16029.643   -16102.429   -16102.429    281.69014    281.69014     36170.67     36170.67   -1650.0398   -1650.0398 
Loop time of 10.7501 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.037 ns/day, 2.986 hours/ns, 93.022 timesteps/s
51.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.494     | 10.494     | 10.494     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10199    | 0.10199    | 0.10199    |   0.0 |  0.95
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.12271    | 0.12271    | 0.12271    |   0.0 |  1.14
Other   |            | 0.03162    |            |       |  0.29

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5441 ave 5441 max 5441 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:  272956 ave 272956 max 272956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272956
Ave neighs/atom = 136.478
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 291.564651578859, Press = 66.7408680718888
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   -16029.643   -16029.643   -16102.429   -16102.429    281.69014    281.69014     36170.67     36170.67   -1650.0398   -1650.0398 
    6000   -16025.232   -16025.232   -16103.398   -16103.398    302.50835    302.50835    36173.418    36173.418   -1594.1495   -1594.1495 
Loop time of 11.881 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.272 ns/day, 3.300 hours/ns, 84.168 timesteps/s
46.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.612     | 11.612     | 11.612     |   0.0 | 97.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051918   | 0.051918   | 0.051918   |   0.0 |  0.44
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.20543    | 0.20543    | 0.20543    |   0.0 |  1.73
Other   |            | 0.01166    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5433 ave 5433 max 5433 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:  273012 ave 273012 max 273012 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273012
Ave neighs/atom = 136.506
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.770414760434, Press = 40.5763141568202
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   -16025.232   -16025.232   -16103.398   -16103.398    302.50835    302.50835    36173.418    36173.418   -1594.1495   -1594.1495 
    7000   -16023.352   -16023.352   -16102.827   -16102.827    307.57855    307.57855    36174.736    36174.736   -1173.2736   -1173.2736 
Loop time of 10.8317 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.977 ns/day, 3.009 hours/ns, 92.322 timesteps/s
51.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.462     | 10.462     | 10.462     |   0.0 | 96.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13198    | 0.13198    | 0.13198    |   0.0 |  1.22
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.18604    | 0.18604    | 0.18604    |   0.0 |  1.72
Other   |            | 0.05175    |            |       |  0.48

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5438 ave 5438 max 5438 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:  272930 ave 272930 max 272930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272930
Ave neighs/atom = 136.465
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 294.319530366524, Press = 16.7847793063087
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   -16023.352   -16023.352   -16102.827   -16102.827    307.57855    307.57855    36174.736    36174.736   -1173.2736   -1173.2736 
    8000    -16028.59    -16028.59   -16102.637   -16102.637    286.56964    286.56964    36171.174    36171.174   -1487.6652   -1487.6652 
Loop time of 11.2816 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.658 ns/day, 3.134 hours/ns, 88.640 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.923     | 10.923     | 10.923     |   0.0 | 96.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081644   | 0.081644   | 0.081644   |   0.0 |  0.72
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.22513    | 0.22513    | 0.22513    |   0.0 |  2.00
Other   |            | 0.05162    |            |       |  0.46

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:  272964 ave 272964 max 272964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272964
Ave neighs/atom = 136.482
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 = 294.417161366304, Press = 11.8974697492923
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    -16028.59    -16028.59   -16102.637   -16102.637    286.56964    286.56964    36171.174    36171.174   -1487.6652   -1487.6652 
    9000   -16027.392   -16027.392   -16103.472   -16103.472    294.43674    294.43674    36162.933    36162.933   -719.05967   -719.05967 
Loop time of 11.375 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.596 ns/day, 3.160 hours/ns, 87.912 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.092     | 11.092     | 11.092     |   0.0 | 97.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06465    | 0.06465    | 0.06465    |   0.0 |  0.57
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.1655     | 0.1655     | 0.1655     |   0.0 |  1.45
Other   |            | 0.05304    |            |       |  0.47

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5439 ave 5439 max 5439 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:  273016 ave 273016 max 273016 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273016
Ave neighs/atom = 136.508
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 = 294.478058782794, Press = 7.17983358313564
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   -16027.392   -16027.392   -16103.472   -16103.472    294.43674    294.43674    36162.933    36162.933   -719.05967   -719.05967 
   10000   -16030.742   -16030.742   -16105.049   -16105.049    287.57673    287.57673     36138.08     36138.08    142.82534    142.82534 
Loop time of 11.1764 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.731 ns/day, 3.105 hours/ns, 89.474 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.962     | 10.962     | 10.962     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031696   | 0.031696   | 0.031696   |   0.0 |  0.28
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.17099    | 0.17099    | 0.17099    |   0.0 |  1.53
Other   |            | 0.01163    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5425 ave 5425 max 5425 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:  273022 ave 273022 max 273022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273022
Ave neighs/atom = 136.511
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 = 294.098806034329, Press = 5.08539145466363
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   -16030.742   -16030.742   -16105.049   -16105.049    287.57673    287.57673     36138.08     36138.08    142.82534    142.82534 
   11000   -16028.868   -16028.868   -16101.925   -16101.925    282.73859    282.73859    36095.954    36095.954    2201.1005    2201.1005 
Loop time of 11.0396 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.826 ns/day, 3.067 hours/ns, 90.583 timesteps/s
49.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.797     | 10.797     | 10.797     |   0.0 | 97.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051489   | 0.051489   | 0.051489   |   0.0 |  0.47
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.17948    | 0.17948    | 0.17948    |   0.0 |  1.63
Other   |            | 0.0115     |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5432 ave 5432 max 5432 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:  273050 ave 273050 max 273050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273050
Ave neighs/atom = 136.525
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 = 293.58526417686, Press = 6.2507999577361
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   -16028.868   -16028.868   -16101.925   -16101.925    282.73859    282.73859    36095.954    36095.954    2201.1005    2201.1005 
   12000   -16031.214   -16031.214   -16105.668   -16105.668    288.14251    288.14251    36087.063    36087.063     2699.424     2699.424 
Loop time of 11.0998 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.784 ns/day, 3.083 hours/ns, 90.092 timesteps/s
49.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.857     | 10.857     | 10.857     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.033885   | 0.033885   | 0.033885   |   0.0 |  0.31
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.1967     | 0.1967     | 0.1967     |   0.0 |  1.77
Other   |            | 0.01181    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5445 ave 5445 max 5445 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:  273234 ave 273234 max 273234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273234
Ave neighs/atom = 136.617
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.407871981003, Press = -0.753157259662214
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   -16031.214   -16031.214   -16105.668   -16105.668    288.14251    288.14251    36087.063    36087.063     2699.424     2699.424 
   13000   -16025.656   -16025.656   -16101.035   -16101.035    291.72504    291.72504    36095.598    36095.598    2582.4321    2582.4321 
Loop time of 11.2305 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.693 ns/day, 3.120 hours/ns, 89.043 timesteps/s
49.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11         | 11         | 11         |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071891   | 0.071891   | 0.071891   |   0.0 |  0.64
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.127      | 0.127      | 0.127      |   0.0 |  1.13
Other   |            | 0.03163    |            |       |  0.28

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5438 ave 5438 max 5438 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:  273184 ave 273184 max 273184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273184
Ave neighs/atom = 136.592
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.402051745565, Press = 3.54864996308574
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   -16025.656   -16025.656   -16101.035   -16101.035    291.72504    291.72504    36095.598    36095.598    2582.4321    2582.4321 
   14000   -16028.698   -16028.698    -16105.34    -16105.34    296.61341    296.61341    36102.375    36102.375    1904.7616    1904.7616 
Loop time of 10.8742 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.945 ns/day, 3.021 hours/ns, 91.961 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.624     | 10.624     | 10.624     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070002   | 0.070002   | 0.070002   |   0.0 |  0.64
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.14471    | 0.14471    | 0.14471    |   0.0 |  1.33
Other   |            | 0.03591    |            |       |  0.33

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5447 ave 5447 max 5447 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:  273288 ave 273288 max 273288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273288
Ave neighs/atom = 136.644
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.387188274769, Press = 1.53723045426894
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   -16028.698   -16028.698    -16105.34    -16105.34    296.61341    296.61341    36102.375    36102.375    1904.7616    1904.7616 
   15000   -16026.551   -16026.551   -16103.797   -16103.797     298.9509     298.9509    36102.986    36102.986    2427.8535    2427.8535 
Loop time of 10.9535 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.888 ns/day, 3.043 hours/ns, 91.295 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.744     | 10.744     | 10.744     |   0.0 | 98.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031667   | 0.031667   | 0.031667   |   0.0 |  0.29
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.15623    | 0.15623    | 0.15623    |   0.0 |  1.43
Other   |            | 0.02187    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5432 ave 5432 max 5432 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:  273066 ave 273066 max 273066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273066
Ave neighs/atom = 136.533
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.234755523815, Press = 4.34806122992221
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   -16026.551   -16026.551   -16103.797   -16103.797     298.9509     298.9509    36102.986    36102.986    2427.8535    2427.8535 
   16000   -16028.475   -16028.475    -16105.37    -16105.37    297.59233    297.59233    36119.573    36119.573    1203.0448    1203.0448 
Loop time of 10.9222 on 1 procs for 1000 steps with 2000 atoms

Performance: 7.911 ns/day, 3.034 hours/ns, 91.557 timesteps/s
49.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 10.714     | 10.714     | 10.714     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071595   | 0.071595   | 0.071595   |   0.0 |  0.66
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.12534    | 0.12534    | 0.12534    |   0.0 |  1.15
Other   |            | 0.01143    |            |       |  0.10

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5425 ave 5425 max 5425 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:  273156 ave 273156 max 273156 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273156
Ave neighs/atom = 136.578
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.303654257519, Press = 1.28375254551214
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 
   16000   -16028.475   -16028.475    -16105.37    -16105.37    297.59233    297.59233    36119.573    36119.573    1203.0448    1203.0448 
   17000   -16025.905   -16025.905   -16105.258   -16105.258    307.10575    307.10575     36165.82     36165.82   -613.87502   -613.87502 
Loop time of 9.7105 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.898 ns/day, 2.697 hours/ns, 102.981 timesteps/s
55.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.5227     | 9.5227     | 9.5227     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031539   | 0.031539   | 0.031539   |   0.0 |  0.32
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.12478    | 0.12478    | 0.12478    |   0.0 |  1.29
Other   |            | 0.03149    |            |       |  0.32

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5445 ave 5445 max 5445 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:  273040 ave 273040 max 273040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 273040
Ave neighs/atom = 136.52
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.218705290196, Press = 1.75258524245921
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 
   17000   -16025.905   -16025.905   -16105.258   -16105.258    307.10575    307.10575     36165.82     36165.82   -613.87502   -613.87502 
   18000   -16028.461   -16028.461   -16102.561   -16102.561    286.77162    286.77162    36184.166    36184.166   -1964.3582   -1964.3582 
Loop time of 9.82491 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.794 ns/day, 2.729 hours/ns, 101.782 timesteps/s
55.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.6445     | 9.6445     | 9.6445     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044492   | 0.044492   | 0.044492   |   0.0 |  0.45
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12454    | 0.12454    | 0.12454    |   0.0 |  1.27
Other   |            | 0.01136    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5413 ave 5413 max 5413 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:  272946 ave 272946 max 272946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 272946
Ave neighs/atom = 136.473
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
36145.573650352

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0