# 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 4.032073378562927*${_u_distance}
variable latticeconst_converted equal 4.032073378562927*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.03207337856293
Lattice spacing in x,y,z = 4.03207 4.03207 4.03207
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.3207 40.3207 40.3207)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000472069 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_LiuLiuBorucki_1999_AlCu__MO_020851069572_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 65551.8995843062    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65551.8995843062/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 65551.8995843062/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 65551.8995843062/(1*1*${_u_distance})
variable      V0_metal equal 65551.8995843062/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 65551.8995843062*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 65551.8995843062 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.68732
  ghost atom cutoff = 7.68732
  binsize = 3.84366, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.68732
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13309.171   -13309.171   -13440.027   -13440.027       253.15       253.15      65551.9      65551.9     2132.173     2132.173 
    1000    -13172.48    -13172.48   -13312.312   -13312.312    270.51579    270.51579    66346.495    66346.495   -92.154468   -92.154468 
Loop time of 21.941 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.938 ns/day, 6.095 hours/ns, 45.577 timesteps/s
41.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.298     | 21.298     | 21.298     |   0.0 | 97.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098992   | 0.098992   | 0.098992   |   0.0 |  0.45
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.48382    | 0.48382    | 0.48382    |   0.0 |  2.21
Other   |            | 0.05976    |            |       |  0.27

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -13172.48    -13172.48   -13312.312   -13312.312    270.51579    270.51579    66346.495    66346.495   -92.154468   -92.154468 
    2000   -13180.191   -13180.191   -13309.519   -13309.519    250.19302    250.19302    66357.872    66357.872    -431.9287    -431.9287 
Loop time of 28.0525 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.080 ns/day, 7.792 hours/ns, 35.647 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    | 27.57      | 27.57      | 27.57      |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099296   | 0.099296   | 0.099296   |   0.0 |  0.35
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.36355    | 0.36355    | 0.36355    |   0.0 |  1.30
Other   |            | 0.01987    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  500974 ave 500974 max 500974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 500974
Ave neighs/atom = 125.243
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13180.191   -13180.191   -13309.519   -13309.519    250.19302    250.19302    66357.872    66357.872    -431.9287    -431.9287 
    3000    -13179.74    -13179.74   -13311.516   -13311.516    254.92924    254.92924    66300.143    66300.143    51.905045    51.905045 
Loop time of 28.0231 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.083 ns/day, 7.784 hours/ns, 35.685 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    | 27.219     | 27.219     | 27.219     |   0.0 | 97.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099295   | 0.099295   | 0.099295   |   0.0 |  0.35
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.62581    | 0.62581    | 0.62581    |   0.0 |  2.23
Other   |            | 0.07873    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  500434 ave 500434 max 500434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 500434
Ave neighs/atom = 125.109
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -13179.74    -13179.74   -13311.516   -13311.516    254.92924    254.92924    66300.143    66300.143    51.905045    51.905045 
    4000   -13176.537   -13176.537   -13307.241   -13307.241    252.85558    252.85558     66280.12     66280.12    768.11071    768.11071 
Loop time of 27.6691 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.123 ns/day, 7.686 hours/ns, 36.141 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    | 27.013     | 27.013     | 27.013     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071536   | 0.071536   | 0.071536   |   0.0 |  0.26
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.52434    | 0.52434    | 0.52434    |   0.0 |  1.90
Other   |            | 0.06016    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  501200 ave 501200 max 501200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 501200
Ave neighs/atom = 125.3
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13176.537   -13176.537   -13307.241   -13307.241    252.85558    252.85558     66280.12     66280.12    768.11071    768.11071 
    5000   -13181.381   -13181.381   -13311.208   -13311.208    251.16012    251.16012    66400.586    66400.586    -1000.303    -1000.303 
Loop time of 31.551 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.738 ns/day, 8.764 hours/ns, 31.695 timesteps/s
29.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.407     | 30.407     | 30.407     |   0.0 | 96.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.32011    | 0.32011    | 0.32011    |   0.0 |  1.01
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.80321    | 0.80321    | 0.80321    |   0.0 |  2.55
Other   |            | 0.02029    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  500434 ave 500434 max 500434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 500434
Ave neighs/atom = 125.109
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 = 251.769547744108, Press = 292.296942491187
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13181.381   -13181.381   -13311.208   -13311.208    251.16012    251.16012    66400.586    66400.586    -1000.303    -1000.303 
    6000    -13176.63    -13176.63   -13310.618   -13310.618    259.20994    259.20994    66331.402    66331.402   -136.80043   -136.80043 
Loop time of 29.9473 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.885 ns/day, 8.319 hours/ns, 33.392 timesteps/s
31.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.376     | 29.376     | 29.376     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079841   | 0.079841   | 0.079841   |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.47069    | 0.47069    | 0.47069    |   0.0 |  1.57
Other   |            | 0.02031    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  499370 ave 499370 max 499370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499370
Ave neighs/atom = 124.843
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.10491187351, Press = -2.28437098892946
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -13176.63    -13176.63   -13310.618   -13310.618    259.20994    259.20994    66331.402    66331.402   -136.80043   -136.80043 
    7000   -13180.049   -13180.049   -13310.238   -13310.238    251.85964    251.85964    66286.313    66286.313    398.16051    398.16051 
Loop time of 30.7085 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.814 ns/day, 8.530 hours/ns, 32.564 timesteps/s
30.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.129     | 30.129     | 30.129     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0591     | 0.0591     | 0.0591     |   0.0 |  0.19
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.48001    | 0.48001    | 0.48001    |   0.0 |  1.56
Other   |            | 0.04011    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  500350 ave 500350 max 500350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 500350
Ave neighs/atom = 125.088
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.996444587178, Press = 13.4506599508777
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13180.049   -13180.049   -13310.238   -13310.238    251.85964    251.85964    66286.313    66286.313    398.16051    398.16051 
    8000   -13178.975   -13178.975   -13311.097   -13311.097    255.59916    255.59916    66345.217    66345.217   -380.95842   -380.95842 
Loop time of 31.2921 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.761 ns/day, 8.692 hours/ns, 31.957 timesteps/s
29.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.379     | 30.379     | 30.379     |   0.0 | 97.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21227    | 0.21227    | 0.21227    |   0.0 |  0.68
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.65061    | 0.65061    | 0.65061    |   0.0 |  2.08
Other   |            | 0.05033    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  500976 ave 500976 max 500976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 500976
Ave neighs/atom = 125.244
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.943068866244, Press = 7.13320645688321
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13178.975   -13178.975   -13311.097   -13311.097    255.59916    255.59916    66345.217    66345.217   -380.95842   -380.95842 
    9000   -13178.116   -13178.116   -13309.188   -13309.188    253.56743    253.56743    66348.709    66348.709   -177.64181   -177.64181 
Loop time of 33.9766 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.543 ns/day, 9.438 hours/ns, 29.432 timesteps/s
27.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.126     | 33.126     | 33.126     |   0.0 | 97.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061745   | 0.061745   | 0.061745   |   0.0 |  0.18
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.71047    | 0.71047    | 0.71047    |   0.0 |  2.09
Other   |            | 0.07822    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  500238 ave 500238 max 500238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 500238
Ave neighs/atom = 125.059
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.999890074964, Press = -1.43848218005852
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13178.116   -13178.116   -13309.188   -13309.188    253.56743    253.56743    66348.709    66348.709   -177.64181   -177.64181 
   10000   -13177.655   -13177.655   -13307.879   -13307.879    251.92755    251.92755    66181.293    66181.293    1814.4899    1814.4899 
Loop time of 33.9547 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.545 ns/day, 9.432 hours/ns, 29.451 timesteps/s
27.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.154     | 33.154     | 33.154     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18985    | 0.18985    | 0.18985    |   0.0 |  0.56
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.5904     | 0.5904     | 0.5904     |   0.0 |  1.74
Other   |            | 0.01992    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  500272 ave 500272 max 500272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 500272
Ave neighs/atom = 125.068
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.419013552911, Press = 4.19430710143362
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13177.655   -13177.655   -13307.879   -13307.879    251.92755    251.92755    66181.293    66181.293    1814.4899    1814.4899 
   11000   -13176.741   -13176.741   -13309.472   -13309.472    256.77755    256.77755    66341.798    66341.798   -147.84244   -147.84244 
Loop time of 32.6528 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.646 ns/day, 9.070 hours/ns, 30.625 timesteps/s
29.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.997     | 31.997     | 31.997     |   0.0 | 97.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09051    | 0.09051    | 0.09051    |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.52336    | 0.52336    | 0.52336    |   0.0 |  1.60
Other   |            | 0.04141    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  501928 ave 501928 max 501928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 501928
Ave neighs/atom = 125.482
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 = 253.366603405789, Press = 7.7966967430104
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13176.741   -13176.741   -13309.472   -13309.472    256.77755    256.77755    66341.798    66341.798   -147.84244   -147.84244 
   12000   -13182.193   -13182.193   -13311.487   -13311.487     250.1262     250.1262    66346.335    66346.335   -367.96451   -367.96451 
Loop time of 32.5859 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.651 ns/day, 9.052 hours/ns, 30.688 timesteps/s
28.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.963     | 31.963     | 31.963     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17049    | 0.17049    | 0.17049    |   0.0 |  0.52
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.35191    | 0.35191    | 0.35191    |   0.0 |  1.08
Other   |            | 0.1004     |            |       |  0.31

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  499850 ave 499850 max 499850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 499850
Ave neighs/atom = 124.963
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.094239606633, Press = 1.54027942383923
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13182.193   -13182.193   -13311.487   -13311.487     250.1262     250.1262    66346.335    66346.335   -367.96451   -367.96451 
   13000   -13176.738   -13176.738   -13310.079   -13310.079    257.95833    257.95833    66302.212    66302.212    348.24174    348.24174 
Loop time of 30.4527 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.837 ns/day, 8.459 hours/ns, 32.838 timesteps/s
30.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.62      | 29.62      | 29.62      |   0.0 | 97.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11946    | 0.11946    | 0.11946    |   0.0 |  0.39
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.64248    | 0.64248    | 0.64248    |   0.0 |  2.11
Other   |            | 0.07068    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  500758 ave 500758 max 500758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 500758
Ave neighs/atom = 125.189
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.066354311927, Press = 1.97549892091253
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13176.738   -13176.738   -13310.079   -13310.079    257.95833    257.95833    66302.212    66302.212    348.24174    348.24174 
   14000   -13178.318   -13178.318   -13310.528   -13310.528    255.76894    255.76894    66323.458    66323.458   -123.45806   -123.45806 
Loop time of 31.6165 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.733 ns/day, 8.782 hours/ns, 31.629 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    | 31.014     | 31.014     | 31.014     |   0.0 | 98.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.079479   | 0.079479   | 0.079479   |   0.0 |  0.25
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.46214    | 0.46214    | 0.46214    |   0.0 |  1.46
Other   |            | 0.06037    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  500788 ave 500788 max 500788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 500788
Ave neighs/atom = 125.197
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.04695387279, Press = 3.74244584263068
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13178.318   -13178.318   -13310.528   -13310.528    255.76894    255.76894    66323.458    66323.458   -123.45806   -123.45806 
   15000   -13184.543   -13184.543   -13312.562   -13312.562    247.66023    247.66023    66350.829    66350.829   -530.22652   -530.22652 
Loop time of 31.7966 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.717 ns/day, 8.832 hours/ns, 31.450 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    | 30.919     | 30.919     | 30.919     |   0.0 | 97.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16031    | 0.16031    | 0.16031    |   0.0 |  0.50
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.667      | 0.667      | 0.667      |   0.0 |  2.10
Other   |            | 0.0504     |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  500290 ave 500290 max 500290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 500290
Ave neighs/atom = 125.073
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.063182576121, Press = 1.43679033709569
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13184.543   -13184.543   -13312.562   -13312.562    247.66023    247.66023    66350.829    66350.829   -530.22652   -530.22652 
   16000   -13177.727   -13177.727   -13308.867   -13308.867    253.69851    253.69851    66319.218    66319.218    171.30838    171.30838 
Loop time of 30.91 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.795 ns/day, 8.586 hours/ns, 32.352 timesteps/s
30.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.13      | 30.13      | 30.13      |   0.0 | 97.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17758    | 0.17758    | 0.17758    |   0.0 |  0.57
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.56377    | 0.56377    | 0.56377    |   0.0 |  1.82
Other   |            | 0.03836    |            |       |  0.12

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  500348 ave 500348 max 500348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 500348
Ave neighs/atom = 125.087
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
66324.834792417

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0