# 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 4.03203821182251*${_u_distance}
variable latticeconst_converted equal 4.03203821182251*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.03203821182251
Lattice spacing in x,y,z = 4.03204 4.03204 4.03204
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.3204 40.3204 40.3204)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000485897 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_LiuAdams_1998_AlMg__MO_019873715786_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 65550.1844172088    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65550.1844172088/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65550.1844172088/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65550.1844172088/(1*1*${_u_distance})
variable      V0_metal equal 65550.1844172088/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65550.1844172088*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65550.1844172088 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 = 8.68
  ghost atom cutoff = 8.68
  binsize = 4.34, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.68
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13288.332   -13288.332   -13439.864   -13439.864       293.15       293.15    65550.184    65550.184    2469.1585    2469.1585 
    1000   -13131.527   -13131.527     -13283.7     -13283.7    294.39022    294.39022    66571.243    66571.243   -301.01246   -301.01246 
Loop time of 30.3836 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.844 ns/day, 8.440 hours/ns, 32.913 timesteps/s
42.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.87      | 29.87      | 29.87      |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071342   | 0.071342   | 0.071342   |   0.0 |  0.23
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.34093    | 0.34093    | 0.34093    |   0.0 |  1.12
Other   |            | 0.1012     |            |       |  0.33

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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13131.527   -13131.527     -13283.7     -13283.7    294.39022    294.39022    66571.243    66571.243   -301.01246   -301.01246 
    2000   -13139.226   -13139.226   -13292.254   -13292.254    296.04237    296.04237    66554.153    66554.153   -570.25587   -570.25587 
Loop time of 31.3291 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.758 ns/day, 8.703 hours/ns, 31.919 timesteps/s
42.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.836     | 30.836     | 30.836     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091597   | 0.091597   | 0.091597   |   0.0 |  0.29
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.34023    | 0.34023    | 0.34023    |   0.0 |  1.09
Other   |            | 0.0611     |            |       |  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:  665194 ave 665194 max 665194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 665194
Ave neighs/atom = 166.298
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13139.226   -13139.226   -13292.254   -13292.254    296.04237    296.04237    66554.153    66554.153   -570.25587   -570.25587 
    3000   -13139.796   -13139.796   -13290.948   -13290.948    292.41398    292.41398    66502.124    66502.124    362.47308    362.47308 
Loop time of 30.5847 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.825 ns/day, 8.496 hours/ns, 32.696 timesteps/s
43.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.931     | 29.931     | 29.931     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12966    | 0.12966    | 0.12966    |   0.0 |  0.42
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.4226     | 0.4226     | 0.4226     |   0.0 |  1.38
Other   |            | 0.101      |            |       |  0.33

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:  666388 ave 666388 max 666388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666388
Ave neighs/atom = 166.597
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13139.796   -13139.796   -13290.948   -13290.948    292.41398    292.41398    66502.124    66502.124    362.47308    362.47308 
    4000   -13135.187   -13135.187   -13287.784   -13287.784    295.20876    295.20876    66554.533    66554.533   -107.73102   -107.73102 
Loop time of 28.985 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.981 ns/day, 8.051 hours/ns, 34.501 timesteps/s
46.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.392     | 28.392     | 28.392     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18154    | 0.18154    | 0.18154    |   0.0 |  0.63
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.33042    | 0.33042    | 0.33042    |   0.0 |  1.14
Other   |            | 0.08085    |            |       |  0.28

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:  667224 ave 667224 max 667224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667224
Ave neighs/atom = 166.806
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13135.187   -13135.187   -13287.784   -13287.784    295.20876    295.20876    66554.533    66554.533   -107.73102   -107.73102 
    5000   -13142.348   -13142.348    -13292.63    -13292.63    290.73092    290.73092    66574.396    66574.396   -894.50579   -894.50579 
Loop time of 27.8405 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.103 ns/day, 7.733 hours/ns, 35.919 timesteps/s
48.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.384     | 27.384     | 27.384     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13109    | 0.13109    | 0.13109    |   0.0 |  0.47
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30412    | 0.30412    | 0.30412    |   0.0 |  1.09
Other   |            | 0.02088    |            |       |  0.07

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:  666218 ave 666218 max 666218 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666218
Ave neighs/atom = 166.554
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 = 289.874551662631, Press = -212.054765934117
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13142.348   -13142.348    -13292.63    -13292.63    290.73092    290.73092    66574.396    66574.396   -894.50579   -894.50579 
    6000   -13135.339   -13135.339   -13286.933   -13286.933    293.26882    293.26882    66455.159    66455.159    1286.3731    1286.3731 
Loop time of 28.7406 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.006 ns/day, 7.983 hours/ns, 34.794 timesteps/s
46.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.191     | 28.191     | 28.191     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15006    | 0.15006    | 0.15006    |   0.0 |  0.52
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35841    | 0.35841    | 0.35841    |   0.0 |  1.25
Other   |            | 0.04107    |            |       |  0.14

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:  666254 ave 666254 max 666254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666254
Ave neighs/atom = 166.564
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 = 292.955953561079, Press = -19.0026393545488
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13135.339   -13135.339   -13286.933   -13286.933    293.26882    293.26882    66455.159    66455.159    1286.3731    1286.3731 
    7000   -13140.678   -13140.678    -13291.64    -13291.64    292.04652    292.04652    66555.375    66555.375   -510.13323   -510.13323 
Loop time of 23.3728 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.697 ns/day, 6.492 hours/ns, 42.785 timesteps/s
58.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.939     | 22.939     | 22.939     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095681   | 0.095681   | 0.095681   |   0.0 |  0.41
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.27696    | 0.27696    | 0.27696    |   0.0 |  1.18
Other   |            | 0.06125    |            |       |  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:  667904 ave 667904 max 667904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667904
Ave neighs/atom = 166.976
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 = 292.891559061046, Press = 21.9363266140247
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13140.678   -13140.678    -13291.64    -13291.64    292.04652    292.04652    66555.375    66555.375   -510.13323   -510.13323 
    8000   -13138.317   -13138.317    -13290.01    -13290.01    293.45976    293.45976    66576.743    66576.743   -547.05986   -547.05986 
Loop time of 22.209 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.890 ns/day, 6.169 hours/ns, 45.027 timesteps/s
60.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.851     | 21.851     | 21.851     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051284   | 0.051284   | 0.051284   |   0.0 |  0.23
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.26587    | 0.26587    | 0.26587    |   0.0 |  1.20
Other   |            | 0.0409     |            |       |  0.18

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:  666594 ave 666594 max 666594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666594
Ave neighs/atom = 166.649
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 = 292.929797875112, Press = -7.58379421599925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13138.317   -13138.317    -13290.01    -13290.01    293.45976    293.45976    66576.743    66576.743   -547.05986   -547.05986 
    9000   -13142.075   -13142.075   -13293.256   -13293.256    292.47026    292.47026    66481.264    66481.264    420.75259    420.75259 
Loop time of 25.7385 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.357 ns/day, 7.150 hours/ns, 38.852 timesteps/s
52.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.337     | 25.337     | 25.337     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092719   | 0.092719   | 0.092719   |   0.0 |  0.36
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.28697    | 0.28697    | 0.28697    |   0.0 |  1.11
Other   |            | 0.02127    |            |       |  0.08

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:  665580 ave 665580 max 665580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 665580
Ave neighs/atom = 166.395
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 = 292.985313716445, Press = -2.88879274272607
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13142.075   -13142.075   -13293.256   -13293.256    292.47026    292.47026    66481.264    66481.264    420.75259    420.75259 
   10000   -13135.736   -13135.736   -13285.944   -13285.944    290.58909    290.58909    66563.807    66563.807    -214.9185    -214.9185 
Loop time of 20.8393 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.146 ns/day, 5.789 hours/ns, 47.986 timesteps/s
64.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.431     | 20.431     | 20.431     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051239   | 0.051239   | 0.051239   |   0.0 |  0.25
Output  | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 |   0.0 |  0.00
Modify  | 0.29556    | 0.29556    | 0.29556    |   0.0 |  1.42
Other   |            | 0.06149    |            |       |  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:  667670 ave 667670 max 667670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667670
Ave neighs/atom = 166.917
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 = 292.9550771989, Press = 2.6525874812834
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13135.736   -13135.736   -13285.944   -13285.944    290.58909    290.58909    66563.807    66563.807    -214.9185    -214.9185 
   11000   -13139.954   -13139.954   -13287.147   -13287.147    284.75492    284.75492    66561.681    66561.681   -319.65578   -319.65578 
Loop time of 21.7943 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.964 ns/day, 6.054 hours/ns, 45.884 timesteps/s
61.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.325     | 21.325     | 21.325     |   0.0 | 97.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11122    | 0.11122    | 0.11122    |   0.0 |  0.51
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.33713    | 0.33713    | 0.33713    |   0.0 |  1.55
Other   |            | 0.02091    |            |       |  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:  665930 ave 665930 max 665930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 665930
Ave neighs/atom = 166.482
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 = 293.038315743019, Press = -5.44342999214846
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13139.954   -13139.954   -13287.147   -13287.147    284.75492    284.75492    66561.681    66561.681   -319.65578   -319.65578 
   12000   -13136.612   -13136.612    -13290.34    -13290.34    297.39867    297.39867    66388.983    66388.983    2013.3875    2013.3875 
Loop time of 32.4959 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.659 ns/day, 9.027 hours/ns, 30.773 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.069     | 32.069     | 32.069     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.089802   | 0.089802   | 0.089802   |   0.0 |  0.28
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.2961     | 0.2961     | 0.2961     |   0.0 |  0.91
Other   |            | 0.04132    |            |       |  0.13

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:  665832 ave 665832 max 665832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 665832
Ave neighs/atom = 166.458
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.157239366998, Press = 0.331949720123595
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13136.612   -13136.612    -13290.34    -13290.34    297.39867    297.39867    66388.983    66388.983    2013.3875    2013.3875 
   13000   -13133.156   -13133.156   -13284.994   -13284.994    293.74188    293.74188    66605.862    66605.862   -762.56393   -762.56393 
Loop time of 40.7168 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.122 ns/day, 11.310 hours/ns, 24.560 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.913     | 39.913     | 39.913     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2128     | 0.2128     | 0.2128     |   0.0 |  0.52
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.50915    | 0.50915    | 0.50915    |   0.0 |  1.25
Other   |            | 0.08147    |            |       |  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:  668998 ave 668998 max 668998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 668998
Ave neighs/atom = 167.25
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 = 293.110587248658, Press = 2.21998262346561
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13133.156   -13133.156   -13284.994   -13284.994    293.74188    293.74188    66605.862    66605.862   -762.56393   -762.56393 
   14000   -13139.707   -13139.707    -13291.34    -13291.34    293.34511    293.34511    66547.368    66547.368   -384.22317   -384.22317 
Loop time of 40.7322 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.121 ns/day, 11.314 hours/ns, 24.551 timesteps/s
33.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.028     | 40.028     | 40.028     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13294    | 0.13294    | 0.13294    |   0.0 |  0.33
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.5502     | 0.5502     | 0.5502     |   0.0 |  1.35
Other   |            | 0.02142    |            |       |  0.05

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:  664948 ave 664948 max 664948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 664948
Ave neighs/atom = 166.237
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.317402379091, Press = -4.03699271713226
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13139.707   -13139.707    -13291.34    -13291.34    293.34511    293.34511    66547.368    66547.368   -384.22317   -384.22317 
   15000    -13136.25    -13136.25   -13287.482   -13287.482    292.56887    292.56887    66465.324    66465.324    970.91539    970.91539 
Loop time of 46.4699 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.859 ns/day, 12.908 hours/ns, 21.519 timesteps/s
29.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.553     | 45.553     | 45.553     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21329    | 0.21329    | 0.21329    |   0.0 |  0.46
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.56175    | 0.56175    | 0.56175    |   0.0 |  1.21
Other   |            | 0.1418     |            |       |  0.31

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:  666656 ave 666656 max 666656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666656
Ave neighs/atom = 166.664
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 = 293.265931341817, Press = 1.31723144677818
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -13136.25    -13136.25   -13287.482   -13287.482    292.56887    292.56887    66465.324    66465.324    970.91539    970.91539 
   16000   -13140.761   -13140.761   -13290.758   -13290.758    290.17803    290.17803     66605.67     66605.67   -1086.8915   -1086.8915 
Loop time of 45.6285 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.894 ns/day, 12.675 hours/ns, 21.916 timesteps/s
29.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 44.884     | 44.884     | 44.884     |   0.0 | 98.37
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21262    | 0.21262    | 0.21262    |   0.0 |  0.47
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.47016    | 0.47016    | 0.47016    |   0.0 |  1.03
Other   |            | 0.06148    |            |       |  0.13

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:  667746 ave 667746 max 667746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667746
Ave neighs/atom = 166.936
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 = 293.089314860325, Press = 0.485487644551405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13140.761   -13140.761   -13290.758   -13290.758    290.17803    290.17803     66605.67     66605.67   -1086.8915   -1086.8915 
   17000   -13136.679   -13136.679    -13289.61    -13289.61     295.8559     295.8559    66560.949    66560.949   -328.37591   -328.37591 
Loop time of 46.5721 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.855 ns/day, 12.937 hours/ns, 21.472 timesteps/s
29.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.757     | 45.757     | 45.757     |   0.0 | 98.25
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12297    | 0.12297    | 0.12297    |   0.0 |  0.26
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.64045    | 0.64045    | 0.64045    |   0.0 |  1.38
Other   |            | 0.05181    |            |       |  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:  666098 ave 666098 max 666098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666098
Ave neighs/atom = 166.524
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 = 293.11227471011, Press = -1.86673121861491
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13136.679   -13136.679    -13289.61    -13289.61     295.8559     295.8559    66560.949    66560.949   -328.37591   -328.37591 
   18000   -13136.118   -13136.118   -13286.047   -13286.047    290.04773    290.04773    66516.769    66516.769    336.43874    336.43874 
Loop time of 49.4075 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.749 ns/day, 13.724 hours/ns, 20.240 timesteps/s
27.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 48.652     | 48.652     | 48.652     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13366    | 0.13366    | 0.13366    |   0.0 |  0.27
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.5999     | 0.5999     | 0.5999     |   0.0 |  1.21
Other   |            | 0.02153    |            |       |  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:  666538 ave 666538 max 666538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 666538
Ave neighs/atom = 166.635
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
66533.2274323409

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0