# 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 3.869337007403374*${_u_distance}
variable latticeconst_converted equal 3.869337007403374*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.86933700740337
Lattice spacing in x,y,z = 3.86934 3.86934 3.86934
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (38.6934 38.6934 38.6934)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0204871 secs

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000
pair_coeff    * * Al
mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 57930.8193815293    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 57930.8193815293/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 57930.8193815293/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 57930.8193815293/(1*1*${_u_distance})
variable      V0_metal equal 57930.8193815293/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 57930.8193815293*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 57930.8193815293 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 8.19533
  ghost atom cutoff = 8.19533
  binsize = 4.09766, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.19533
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -12684.198   -12684.198   -12825.392   -12825.392       273.15       273.15    57930.819    57930.819    2603.2746    2603.2746 
    1000   -12535.021   -12535.021   -12680.283   -12680.283    281.01875    281.01875     58814.99     58814.99   -689.89563   -689.89563 
Loop time of 50.7517 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.702 ns/day, 14.098 hours/ns, 19.704 timesteps/s
25.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 49.755     | 49.755     | 49.755     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20415    | 0.20415    | 0.20415    |   0.0 |  0.40
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.60344    | 0.60344    | 0.60344    |   0.0 |  1.19
Other   |            | 0.1888     |            |       |  0.37

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
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) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -12535.021   -12535.021   -12680.283   -12680.283    281.01875    281.01875     58814.99     58814.99   -689.89563   -689.89563 
    2000   -12543.822   -12543.822   -12684.779   -12684.779    272.69219    272.69219    58751.716    58751.716    318.62941    318.62941 
Loop time of 53.5742 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.613 ns/day, 14.882 hours/ns, 18.666 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.798     | 52.798     | 52.798     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20203    | 0.20203    | 0.20203    |   0.0 |  0.38
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.49253    | 0.49253    | 0.49253    |   0.0 |  0.92
Other   |            | 0.08125    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  603642 ave 603642 max 603642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 603642
Ave neighs/atom = 150.911
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -12543.822   -12543.822   -12684.779   -12684.779    272.69219    272.69219    58751.716    58751.716    318.62941    318.62941 
    3000   -12543.501   -12543.501   -12682.599   -12682.599    269.09458    269.09458    58764.596    58764.596    204.59362    204.59362 
Loop time of 53.1455 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.626 ns/day, 14.763 hours/ns, 18.816 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.431     | 52.431     | 52.431     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11147    | 0.11147    | 0.11147    |   0.0 |  0.21
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.58101    | 0.58101    | 0.58101    |   0.0 |  1.09
Other   |            | 0.0215     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  605060 ave 605060 max 605060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 605060
Ave neighs/atom = 151.265
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) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -12543.501   -12543.501   -12682.599   -12682.599    269.09458    269.09458    58764.596    58764.596    204.59362    204.59362 
    4000    -12540.47    -12540.47   -12681.747   -12681.747    273.30948    273.30948    58772.019    58772.019    117.92868    117.92868 
Loop time of 53.5595 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.613 ns/day, 14.878 hours/ns, 18.671 timesteps/s
25.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.363     | 52.363     | 52.363     |   0.0 | 97.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23243    | 0.23243    | 0.23243    |   0.0 |  0.43
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.85318    | 0.85318    | 0.85318    |   0.0 |  1.59
Other   |            | 0.1112     |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  605196 ave 605196 max 605196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 605196
Ave neighs/atom = 151.299
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 = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -12540.47    -12540.47   -12681.747   -12681.747    273.30948    273.30948    58772.019    58772.019    117.92868    117.92868 
    5000   -12544.957   -12544.957   -12686.363   -12686.363     273.5606     273.5606    58738.101    58738.101    470.03703    470.03703 
Loop time of 53.0767 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.628 ns/day, 14.744 hours/ns, 18.841 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    | 52.261     | 52.261     | 52.261     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14178    | 0.14178    | 0.14178    |   0.0 |  0.27
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.56215    | 0.56215    | 0.56215    |   0.0 |  1.06
Other   |            | 0.1112     |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  604844 ave 604844 max 604844 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 604844
Ave neighs/atom = 151.211
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 = 270.834470574923, Press = -272.139175472795
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -12544.957   -12544.957   -12686.363   -12686.363     273.5606     273.5606    58738.101    58738.101    470.03703    470.03703 
    6000   -12538.687   -12538.687    -12681.37    -12681.37    276.02876    276.02876    58822.751    58822.751   -1090.7222   -1090.7222 
Loop time of 51.3621 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.682 ns/day, 14.267 hours/ns, 19.470 timesteps/s
26.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.321     | 50.321     | 50.321     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16228    | 0.16228    | 0.16228    |   0.0 |  0.32
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.82763    | 0.82763    | 0.82763    |   0.0 |  1.61
Other   |            | 0.05127    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  604868 ave 604868 max 604868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 604868
Ave neighs/atom = 151.217
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 = 272.719684545513, Press = -25.4083297115389
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -12538.687   -12538.687    -12681.37    -12681.37    276.02876    276.02876    58822.751    58822.751   -1090.7222   -1090.7222 
    7000   -12545.037   -12545.037   -12684.198   -12684.198    269.21691    269.21691     58715.08     58715.08    1261.7684    1261.7684 
Loop time of 51.9358 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.664 ns/day, 14.427 hours/ns, 19.255 timesteps/s
25.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.115     | 51.115     | 51.115     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19298    | 0.19298    | 0.19298    |   0.0 |  0.37
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.57705    | 0.57705    | 0.57705    |   0.0 |  1.11
Other   |            | 0.05111    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  603614 ave 603614 max 603614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 603614
Ave neighs/atom = 150.904
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 = 272.956418106727, Press = 20.1763030543616
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -12545.037   -12545.037   -12684.198   -12684.198    269.21691    269.21691     58715.08     58715.08    1261.7684    1261.7684 
    8000   -12541.412   -12541.412   -12684.314   -12684.314    276.45319    276.45319    58732.693    58732.693    912.39302    912.39302 
Loop time of 53.1988 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.624 ns/day, 14.777 hours/ns, 18.797 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.187     | 52.187     | 52.187     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13219    | 0.13219    | 0.13219    |   0.0 |  0.25
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.79806    | 0.79806    | 0.79806    |   0.0 |  1.50
Other   |            | 0.08146    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  606010 ave 606010 max 606010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 606010
Ave neighs/atom = 151.502
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 = 273.0818928349, Press = -17.1930570362435
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -12541.412   -12541.412   -12684.314   -12684.314    276.45319    276.45319    58732.693    58732.693    912.39302    912.39302 
    9000   -12538.906   -12538.906    -12680.48    -12680.48    273.88356    273.88356    58821.656    58821.656   -1002.0767   -1002.0767 
Loop time of 52.3786 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.650 ns/day, 14.550 hours/ns, 19.092 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.429     | 51.429     | 51.429     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17212    | 0.17212    | 0.17212    |   0.0 |  0.33
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.66646    | 0.66646    | 0.66646    |   0.0 |  1.27
Other   |            | 0.1112     |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  605246 ave 605246 max 605246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 605246
Ave neighs/atom = 151.311
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 = 273.205759216437, Press = -5.18785165988139
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -12538.906   -12538.906    -12680.48    -12680.48    273.88356    273.88356    58821.656    58821.656   -1002.0767   -1002.0767 
   10000   -12543.464   -12543.464   -12684.043   -12684.043    271.96136    271.96136    58744.267    58744.267    573.15635    573.15635 
Loop time of 52.966 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.631 ns/day, 14.713 hours/ns, 18.880 timesteps/s
25.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 52.104     | 52.104     | 52.104     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20238    | 0.20238    | 0.20238    |   0.0 |  0.38
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.57777    | 0.57777    | 0.57777    |   0.0 |  1.09
Other   |            | 0.08132    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  603650 ave 603650 max 603650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 603650
Ave neighs/atom = 150.912
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 = 273.237524871527, Press = 1.19952482623648
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -12543.464   -12543.464   -12684.043   -12684.043    271.96136    271.96136    58744.267    58744.267    573.15635    573.15635 
   11000   -12543.544   -12543.544   -12684.536   -12684.536    272.75866    272.75866    58735.444    58735.444    724.16684    724.16684 
Loop time of 53.2864 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.621 ns/day, 14.802 hours/ns, 18.767 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    | 52.236     | 52.236     | 52.236     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20249    | 0.20249    | 0.20249    |   0.0 |  0.38
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.70673    | 0.70673    | 0.70673    |   0.0 |  1.33
Other   |            | 0.1411     |            |       |  0.26

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  605126 ave 605126 max 605126 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 605126
Ave neighs/atom = 151.281
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 = 273.365642599023, Press = -6.68670710053562
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -12543.544   -12543.544   -12684.536   -12684.536    272.75866    272.75866    58735.444    58735.444    724.16684    724.16684 
   12000   -12538.732   -12538.732    -12679.85    -12679.85    273.00114    273.00114    58827.116    58827.116   -1120.1311   -1120.1311 
Loop time of 52.7381 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.638 ns/day, 14.649 hours/ns, 18.962 timesteps/s
25.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 51.747     | 51.747     | 51.747     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2723     | 0.2723     | 0.2723     |   0.0 |  0.52
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.63728    | 0.63728    | 0.63728    |   0.0 |  1.21
Other   |            | 0.08146    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  605488 ave 605488 max 605488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 605488
Ave neighs/atom = 151.372
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 = 273.33869898388, Press = -2.64420889127411
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -12538.732   -12538.732    -12679.85    -12679.85    273.00114    273.00114    58827.116    58827.116   -1120.1311   -1120.1311 
   13000   -12543.632   -12543.632   -12683.608   -12683.608    270.79218    270.79218    58727.909    58727.909    955.04342    955.04342 
Loop time of 51.6148 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.674 ns/day, 14.337 hours/ns, 19.374 timesteps/s
25.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 50.425     | 50.425     | 50.425     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22206    | 0.22206    | 0.22206    |   0.0 |  0.43
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.88676    | 0.88676    | 0.88676    |   0.0 |  1.72
Other   |            | 0.08121    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  604004 ave 604004 max 604004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 604004
Ave neighs/atom = 151.001
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 = 273.530903880554, Press = 0.901204838892942
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -12543.632   -12543.632   -12683.608   -12683.608    270.79218    270.79218    58727.909    58727.909    955.04342    955.04342 
   14000    -12539.87    -12539.87   -12680.749   -12680.749    272.54006    272.54006     58772.87     58772.87    241.93752    241.93752 
Loop time of 46.7162 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.849 ns/day, 12.977 hours/ns, 21.406 timesteps/s
28.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.604     | 45.604     | 45.604     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2423     | 0.2423     | 0.2423     |   0.0 |  0.52
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.77811    | 0.77811    | 0.77811    |   0.0 |  1.67
Other   |            | 0.09141    |            |       |  0.20

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  606176 ave 606176 max 606176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 606176
Ave neighs/atom = 151.544
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 = 273.526000786844, Press = -5.01983145094996
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -12539.87    -12539.87   -12680.749   -12680.749    272.54006    272.54006     58772.87     58772.87    241.93752    241.93752 
   15000   -12541.977   -12541.977   -12682.609   -12682.609    272.06201    272.06201    58804.742    58804.742   -801.04188   -801.04188 
Loop time of 40.5053 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.133 ns/day, 11.251 hours/ns, 24.688 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.695     | 39.695     | 39.695     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15165    | 0.15165    | 0.15165    |   0.0 |  0.37
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.5372     | 0.5372     | 0.5372     |   0.0 |  1.33
Other   |            | 0.1216     |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  605114 ave 605114 max 605114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 605114
Ave neighs/atom = 151.279
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 = 273.397095930297, Press = -0.550866052653366
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -12541.977   -12541.977   -12682.609   -12682.609    272.06201    272.06201    58804.742    58804.742   -801.04188   -801.04188 
   16000   -12544.923   -12544.923   -12684.856   -12684.856    270.70818    270.70818    58716.319    58716.319    1205.2433    1205.2433 
Loop time of 37.8292 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.284 ns/day, 10.508 hours/ns, 26.435 timesteps/s
35.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.09      | 37.09      | 37.09      |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1716     | 0.1716     | 0.1716     |   0.0 |  0.45
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.50686    | 0.50686    | 0.50686    |   0.0 |  1.34
Other   |            | 0.06116    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  603880 ave 603880 max 603880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 603880
Ave neighs/atom = 150.97
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 = 273.35676870192, Press = -0.492917059221959
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -12544.923   -12544.923   -12684.856   -12684.856    270.70818    270.70818    58716.319    58716.319    1205.2433    1205.2433 
   17000   -12540.451   -12540.451   -12679.615   -12679.615    269.22253    269.22253    58788.099    58788.099   -70.884867   -70.884867 
Loop time of 37.042 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.332 ns/day, 10.289 hours/ns, 26.996 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.432     | 36.432     | 36.432     |   0.0 | 98.35
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13224    | 0.13224    | 0.13224    |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.4367     | 0.4367     | 0.4367     |   0.0 |  1.18
Other   |            | 0.04113    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  605756 ave 605756 max 605756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 605756
Ave neighs/atom = 151.439
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 = 273.196603824694, Press = -4.78022367305421
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -12540.451   -12540.451   -12679.615   -12679.615    269.22253    269.22253    58788.099    58788.099   -70.884867   -70.884867 
   18000   -12546.118   -12546.118   -12686.306   -12686.306    271.20281    271.20281    58806.121    58806.121   -1370.5536   -1370.5536 
Loop time of 34.8876 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.477 ns/day, 9.691 hours/ns, 28.663 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    | 34.357     | 34.357     | 34.357     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14306    | 0.14306    | 0.14306    |   0.0 |  0.41
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3461     | 0.3461     | 0.3461     |   0.0 |  0.99
Other   |            | 0.04106    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 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:  604806 ave 604806 max 604806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 604806
Ave neighs/atom = 151.202
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
58769.4273515544

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0