# 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 4.050199627876282*${_u_distance}
variable latticeconst_converted equal 4.050199627876282*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.05019962787628
Lattice spacing in x,y,z = 4.0502 4.0502 4.0502
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.502 40.502 40.502)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000503063 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_ZhouWadleyJohnson_2001NISTretabulation_Al__MO_060567868558_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 66439.9486729232    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66439.9486729232/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66439.9486729232/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66439.9486729232/(1*1*${_u_distance})
variable      V0_metal equal 66439.9486729232/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66439.9486729232*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66439.9486729232 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 = 8.40393
  ghost atom cutoff = 8.40393
  binsize = 4.20196, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.40393
      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   -14168.477   -14168.477   -14320.009   -14320.009       293.15       293.15    66439.949    66439.949    2436.0607    2436.0607 
    1000   -13977.561   -13977.561   -14131.356   -14131.356    297.52757    297.52757    69902.862    69902.862   -121.41108   -121.41108 
Loop time of 25.389 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.403 ns/day, 7.052 hours/ns, 39.387 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    | 24.709     | 24.709     | 24.709     |   0.0 | 97.32
Neigh   | 0.1135     | 0.1135     | 0.1135     |   0.0 |  0.45
Comm    | 0.13474    | 0.13474    | 0.13474    |   0.0 |  0.53
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.40719    | 0.40719    | 0.40719    |   0.0 |  1.60
Other   |            | 0.02411    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7867 ave 7867 max 7867 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:  562650 ave 562650 max 562650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562650
Ave neighs/atom = 140.662
Neighbor list builds = 3
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) = 5.48 | 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 
    1000   -13977.561   -13977.561   -14131.356   -14131.356    297.52757    297.52757    69902.862    69902.862   -121.41108   -121.41108 
    2000   -13992.077   -13992.077   -14143.914   -14143.914    293.73903    293.73903     69688.57     69688.57   -308.89274   -308.89274 
Loop time of 25.7902 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.350 ns/day, 7.164 hours/ns, 38.774 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.052     | 25.052     | 25.052     |   0.0 | 97.14
Neigh   | 0.31746    | 0.31746    | 0.31746    |   0.0 |  1.23
Comm    | 0.093192   | 0.093192   | 0.093192   |   0.0 |  0.36
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.26686    | 0.26686    | 0.26686    |   0.0 |  1.03
Other   |            | 0.06058    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7863 ave 7863 max 7863 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:  562290 ave 562290 max 562290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562290
Ave neighs/atom = 140.572
Neighbor list builds = 7
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) = 5.48 | 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 
    2000   -13992.077   -13992.077   -14143.914   -14143.914    293.73903    293.73903     69688.57     69688.57   -308.89274   -308.89274 
    3000   -13990.345   -13990.345   -14140.272   -14140.272     290.0454     290.0454    69759.397    69759.397   -377.47529   -377.47529 
Loop time of 26.0222 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.320 ns/day, 7.228 hours/ns, 38.429 timesteps/s
47.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.101     | 25.101     | 25.101     |   0.0 | 96.46
Neigh   | 0.34157    | 0.34157    | 0.34157    |   0.0 |  1.31
Comm    | 0.072674   | 0.072674   | 0.072674   |   0.0 |  0.28
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.44666    | 0.44666    | 0.44666    |   0.0 |  1.72
Other   |            | 0.06042    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7890 ave 7890 max 7890 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:  561644 ave 561644 max 561644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561644
Ave neighs/atom = 140.411
Neighbor list builds = 8
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) = 5.48 | 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 
    3000   -13990.345   -13990.345   -14140.272   -14140.272     290.0454     290.0454    69759.397    69759.397   -377.47529   -377.47529 
    4000   -13987.934   -13987.934   -14139.759   -14139.759    293.71434    293.71434    69679.817    69679.817    594.25087    594.25087 
Loop time of 23.8676 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.620 ns/day, 6.630 hours/ns, 41.898 timesteps/s
51.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.213     | 23.213     | 23.213     |   0.0 | 97.26
Neigh   | 0.25478    | 0.25478    | 0.25478    |   0.0 |  1.07
Comm    | 0.092951   | 0.092951   | 0.092951   |   0.0 |  0.39
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.28621    | 0.28621    | 0.28621    |   0.0 |  1.20
Other   |            | 0.02033    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7864 ave 7864 max 7864 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:  561952 ave 561952 max 561952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561952
Ave neighs/atom = 140.488
Neighbor list builds = 8
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) = 5.48 | 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 
    4000   -13987.934   -13987.934   -14139.759   -14139.759    293.71434    293.71434    69679.817    69679.817    594.25087    594.25087 
    5000   -13993.062   -13993.062   -14145.577   -14145.577    295.05082    295.05082    69594.907    69594.907    309.87659    309.87659 
Loop time of 29.3056 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.948 ns/day, 8.140 hours/ns, 34.123 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.449     | 28.449     | 28.449     |   0.0 | 97.08
Neigh   | 0.2838     | 0.2838     | 0.2838     |   0.0 |  0.97
Comm    | 0.09219    | 0.09219    | 0.09219    |   0.0 |  0.31
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41953    | 0.41953    | 0.41953    |   0.0 |  1.43
Other   |            | 0.06086    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7940 ave 7940 max 7940 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:  561990 ave 561990 max 561990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561990
Ave neighs/atom = 140.498
Neighbor list builds = 7
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 = 289.870871788566, Press = 277.87413594127
next a
jump SELF top
variable a loop 2000
run 1000
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 
    5000   -13993.062   -13993.062   -14145.577   -14145.577    295.05082    295.05082    69594.907    69594.907    309.87659    309.87659 
    6000    -13986.57    -13986.57   -14140.035   -14140.035     296.8879     296.8879    69749.895    69749.895    -47.25569    -47.25569 
Loop time of 31.8652 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.711 ns/day, 8.851 hours/ns, 31.382 timesteps/s
38.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.865     | 30.865     | 30.865     |   0.0 | 96.86
Neigh   | 0.35198    | 0.35198    | 0.35198    |   0.0 |  1.10
Comm    | 0.13401    | 0.13401    | 0.13401    |   0.0 |  0.42
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.49344    | 0.49344    | 0.49344    |   0.0 |  1.55
Other   |            | 0.02081    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7900 ave 7900 max 7900 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:  562250 ave 562250 max 562250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562250
Ave neighs/atom = 140.562
Neighbor list builds = 7
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 = 293.013568928825, Press = 12.7891214679628
next a
jump SELF top
variable a loop 2000
run 1000
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 
    6000    -13986.57    -13986.57   -14140.035   -14140.035     296.8879     296.8879    69749.895    69749.895    -47.25569    -47.25569 
    7000    -13993.34    -13993.34   -14144.501   -14144.501     292.4295     292.4295    69593.143    69593.143    448.42497    448.42497 
Loop time of 31.3809 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.753 ns/day, 8.717 hours/ns, 31.867 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.541     | 30.541     | 30.541     |   0.0 | 97.32
Neigh   | 0.35551    | 0.35551    | 0.35551    |   0.0 |  1.13
Comm    | 0.13976    | 0.13976    | 0.13976    |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30318    | 0.30318    | 0.30318    |   0.0 |  0.97
Other   |            | 0.04155    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7852 ave 7852 max 7852 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:  561600 ave 561600 max 561600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561600
Ave neighs/atom = 140.4
Neighbor list builds = 8
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 = 293.156109414618, Press = -5.76281093278901
next a
jump SELF top
variable a loop 2000
run 1000
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 
    7000    -13993.34    -13993.34   -14144.501   -14144.501     292.4295     292.4295    69593.143    69593.143    448.42497    448.42497 
    8000   -13986.289   -13986.289   -14138.551   -14138.551    294.56127    294.56127    69708.672    69708.672     221.2258     221.2258 
Loop time of 32.6081 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.650 ns/day, 9.058 hours/ns, 30.667 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.394     | 31.394     | 31.394     |   0.0 | 96.28
Neigh   | 0.44676    | 0.44676    | 0.44676    |   0.0 |  1.37
Comm    | 0.11363    | 0.11363    | 0.11363    |   0.0 |  0.35
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.55282    | 0.55282    | 0.55282    |   0.0 |  1.70
Other   |            | 0.1008     |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7840 ave 7840 max 7840 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:  561982 ave 561982 max 561982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561982
Ave neighs/atom = 140.495
Neighbor list builds = 8
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 = 293.033707924509, Press = 1.4467596279333
next a
jump SELF top
variable a loop 2000
run 1000
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 
    8000   -13986.289   -13986.289   -14138.551   -14138.551    294.56127    294.56127    69708.672    69708.672     221.2258     221.2258 
    9000   -13988.143   -13988.143   -14143.375   -14143.375    300.30777    300.30777    69573.495    69573.495    639.73592    639.73592 
Loop time of 30.469 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.836 ns/day, 8.464 hours/ns, 32.820 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.407     | 29.407     | 29.407     |   0.0 | 96.51
Neigh   | 0.33439    | 0.33439    | 0.33439    |   0.0 |  1.10
Comm    | 0.11686    | 0.11686    | 0.11686    |   0.0 |  0.38
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.5411     | 0.5411     | 0.5411     |   0.0 |  1.78
Other   |            | 0.06991    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7927 ave 7927 max 7927 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:  562406 ave 562406 max 562406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 562406
Ave neighs/atom = 140.601
Neighbor list builds = 8
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 = 293.255101558752, Press = 5.65573217712075
next a
jump SELF top
variable a loop 2000
run 1000
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 
    9000   -13988.143   -13988.143   -14143.375   -14143.375    300.30777    300.30777    69573.495    69573.495    639.73592    639.73592 
   10000   -13994.485   -13994.485   -14143.363   -14143.363    288.01346    288.01346    69700.418    69700.418   -204.98712   -204.98712 
Loop time of 32.079 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.693 ns/day, 8.911 hours/ns, 31.173 timesteps/s
38.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.969     | 30.969     | 30.969     |   0.0 | 96.54
Neigh   | 0.40011    | 0.40011    | 0.40011    |   0.0 |  1.25
Comm    | 0.22429    | 0.22429    | 0.22429    |   0.0 |  0.70
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.44506    | 0.44506    | 0.44506    |   0.0 |  1.39
Other   |            | 0.041      |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7875 ave 7875 max 7875 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:  561770 ave 561770 max 561770 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561770
Ave neighs/atom = 140.442
Neighbor list builds = 8
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 = 293.200298853785, Press = 1.15021560752517
next a
jump SELF top
variable a loop 2000
run 1000
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 
   10000   -13994.485   -13994.485   -14143.363   -14143.363    288.01346    288.01346    69700.418    69700.418   -204.98712   -204.98712 
   11000   -13990.133   -13990.133   -14141.585   -14141.585    292.99322    292.99322    69610.324    69610.324    796.53853    796.53853 
Loop time of 36.1814 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.388 ns/day, 10.050 hours/ns, 27.639 timesteps/s
34.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.152     | 35.152     | 35.152     |   0.0 | 97.15
Neigh   | 0.24879    | 0.24879    | 0.24879    |   0.0 |  0.69
Comm    | 0.19432    | 0.19432    | 0.19432    |   0.0 |  0.54
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.49428    | 0.49428    | 0.49428    |   0.0 |  1.37
Other   |            | 0.09204    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7865 ave 7865 max 7865 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:  561632 ave 561632 max 561632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 561632
Ave neighs/atom = 140.408
Neighbor list builds = 5
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
69699.0280718556

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0