# 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 5.430999979376793*${_u_distance}
variable latticeconst_converted equal 5.430999979376793*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43099997937679
Lattice spacing in x,y,z = 5.431 5.431 5.431
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.31 54.31 54.31)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000832081 secs

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_656517352485_000-files/b'library.meam' Al Si Mg Cu Fe ./SM_656517352485_000-files/b'AlSiMgCuFe.meam' Si
Reading potential file ./SM_656517352485_000-files/b'library.meam' with DATE: 2012-06-29
Reading potential file ./SM_656517352485_000-files/b'AlSiMgCuFe.meam' with DATE: 2012-06-29
mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160191.476166108    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.476166108/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.476166108/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.476166108/(1*1*${_u_distance})
variable      V0_metal equal 160191.476166108/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160191.476166108*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160191.476166108 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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36736.897   -36736.897       -37040       -37040       293.15       293.15    160191.48    160191.48     2021.019     2021.019 
    1000   -36401.329   -36401.329   -36714.343   -36714.343    302.73472    302.73472    162000.38    162000.38    862.29889    862.29889 
Loop time of 88.6471 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.975 ns/day, 24.624 hours/ns, 11.281 timesteps/s
45.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.655     | 87.655     | 87.655     |   0.0 | 98.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17902    | 0.17902    | 0.17902    |   0.0 |  0.20
Output  | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 |   0.0 |  0.00
Modify  | 0.68238    | 0.68238    | 0.68238    |   0.0 |  0.77
Other   |            | 0.1303     |            |       |  0.15

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    280000 ave 280000 max 280000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 70
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) = 26.84 | 26.84 | 26.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36401.329   -36401.329   -36714.343   -36714.343    302.73472    302.73472    162000.38    162000.38    862.29889    862.29889 
    2000   -36434.158   -36434.158   -36746.207   -36746.207    301.80301    301.80301    161995.52    161995.52    9.3833344    9.3833344 
Loop time of 89.1206 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.969 ns/day, 24.756 hours/ns, 11.221 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    | 88.283     | 88.283     | 88.283     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23089    | 0.23089    | 0.23089    |   0.0 |  0.26
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.56634    | 0.56634    | 0.56634    |   0.0 |  0.64
Other   |            | 0.04069    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289220 ave 289220 max 289220 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  578440 ave 578440 max 578440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578440
Ave neighs/atom = 72.305
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) = 26.84 | 26.84 | 26.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36434.158   -36434.158   -36746.207   -36746.207    301.80301    301.80301    161995.52    161995.52    9.3833344    9.3833344 
    3000    -36415.58    -36415.58    -36726.31    -36726.31    300.52625    300.52625    162083.28    162083.28    27.150119    27.150119 
Loop time of 91.519 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.944 ns/day, 25.422 hours/ns, 10.927 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    | 90.585     | 90.585     | 90.585     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12965    | 0.12965    | 0.12965    |   0.0 |  0.14
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.7036     | 0.7036     | 0.7036     |   0.0 |  0.77
Other   |            | 0.1009     |            |       |  0.11

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8600 ave 8600 max 8600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    288594 ave 288594 max 288594 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  577188 ave 577188 max 577188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577188
Ave neighs/atom = 72.1485
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) = 26.84 | 26.84 | 26.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -36415.58    -36415.58    -36726.31    -36726.31    300.52625    300.52625    162083.28    162083.28    27.150119    27.150119 
    4000   -36427.836   -36427.836   -36727.519   -36727.519    289.84275    289.84275    162072.15    162072.15   -83.741573   -83.741573 
Loop time of 86.1009 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.003 ns/day, 23.917 hours/ns, 11.614 timesteps/s
49.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.346     | 85.346     | 85.346     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08985    | 0.08985    | 0.08985    |   0.0 |  0.10
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.56405    | 0.56405    | 0.56405    |   0.0 |  0.66
Other   |            | 0.101      |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8599 ave 8599 max 8599 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    288827 ave 288827 max 288827 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  577654 ave 577654 max 577654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577654
Ave neighs/atom = 72.2067
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) = 26.84 | 26.84 | 26.84 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36427.836   -36427.836   -36727.519   -36727.519    289.84275    289.84275    162072.15    162072.15   -83.741573   -83.741573 
    5000   -36422.879   -36422.879   -36720.102   -36720.102     287.4628     287.4628     162092.2     162092.2   -26.763095   -26.763095 
Loop time of 85.9392 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.005 ns/day, 23.872 hours/ns, 11.636 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.2       | 85.2       | 85.2       |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1119     | 0.1119     | 0.1119     |   0.0 |  0.13
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.56625    | 0.56625    | 0.56625    |   0.0 |  0.66
Other   |            | 0.06138    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8598 ave 8598 max 8598 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289219 ave 289219 max 289219 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  578438 ave 578438 max 578438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578438
Ave neighs/atom = 72.3047
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 = 295.529013338909, Press = 54.7630470324106
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36422.879   -36422.879   -36720.102   -36720.102     287.4628     287.4628     162092.2     162092.2   -26.763095   -26.763095 
    6000   -36423.442   -36423.442   -36724.898   -36724.898    291.55701    291.55701    162122.71    162122.71    -306.1389    -306.1389 
Loop time of 85.6814 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.008 ns/day, 23.800 hours/ns, 11.671 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.788     | 84.788     | 84.788     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15087    | 0.15087    | 0.15087    |   0.0 |  0.18
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.62121    | 0.62121    | 0.62121    |   0.0 |  0.73
Other   |            | 0.1213     |            |       |  0.14

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289837 ave 289837 max 289837 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  579674 ave 579674 max 579674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579674
Ave neighs/atom = 72.4592
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 = 292.948882989811, Press = 11.7705472358369
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36423.442   -36423.442   -36724.898   -36724.898    291.55701    291.55701    162122.71    162122.71    -306.1389    -306.1389 
    7000   -36426.738   -36426.738   -36726.908   -36726.908    290.31298    290.31298    162186.42    162186.42   -727.17816   -727.17816 
Loop time of 86.1038 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.003 ns/day, 23.918 hours/ns, 11.614 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.111     | 85.111     | 85.111     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093187   | 0.093187   | 0.093187   |   0.0 |  0.11
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.77708    | 0.77708    | 0.77708    |   0.0 |  0.90
Other   |            | 0.1229     |            |       |  0.14

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8598 ave 8598 max 8598 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289356 ave 289356 max 289356 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  578712 ave 578712 max 578712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578712
Ave neighs/atom = 72.339
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 = 293.295245445501, Press = 9.37596671362196
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36426.738   -36426.738   -36726.908   -36726.908    290.31298    290.31298    162186.42    162186.42   -727.17816   -727.17816 
    8000   -36420.867   -36420.867   -36726.727   -36726.727     295.8172     295.8172    162249.18    162249.18   -1061.7042   -1061.7042 
Loop time of 85.869 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.006 ns/day, 23.852 hours/ns, 11.646 timesteps/s
49.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.945     | 84.945     | 84.945     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19115    | 0.19115    | 0.19115    |   0.0 |  0.22
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.69218    | 0.69218    | 0.69218    |   0.0 |  0.81
Other   |            | 0.04059    |            |       |  0.05

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8600 ave 8600 max 8600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    288862 ave 288862 max 288862 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  577724 ave 577724 max 577724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577724
Ave neighs/atom = 72.2155
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 = 293.117117184325, Press = 5.15408654960396
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36420.867   -36420.867   -36726.727   -36726.727     295.8172     295.8172    162249.18    162249.18   -1061.7042   -1061.7042 
    9000   -36428.636   -36428.636   -36735.069   -36735.069    296.37105    296.37105    162169.81    162169.81   -788.52636   -788.52636 
Loop time of 85.7766 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.007 ns/day, 23.827 hours/ns, 11.658 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.92      | 84.92      | 84.92      |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17115    | 0.17115    | 0.17115    |   0.0 |  0.20
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.62488    | 0.62488    | 0.62488    |   0.0 |  0.73
Other   |            | 0.0609     |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8594 ave 8594 max 8594 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    288948 ave 288948 max 288948 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  577896 ave 577896 max 577896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577896
Ave neighs/atom = 72.237
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 = 293.17112075046, Press = 1.33903593804455
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36428.636   -36428.636   -36735.069   -36735.069    296.37105    296.37105    162169.81    162169.81   -788.52636   -788.52636 
   10000   -36420.043   -36420.043   -36727.933   -36727.933    297.77984    297.77984    162120.59    162120.59   -304.78165   -304.78165 
Loop time of 85.3691 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.012 ns/day, 23.714 hours/ns, 11.714 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.378     | 84.378     | 84.378     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19965    | 0.19965    | 0.19965    |   0.0 |  0.23
Output  | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 |   0.0 |  0.00
Modify  | 0.71186    | 0.71186    | 0.71186    |   0.0 |  0.83
Other   |            | 0.07999    |            |       |  0.09

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8599 ave 8599 max 8599 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    288424 ave 288424 max 288424 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  576848 ave 576848 max 576848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576848
Ave neighs/atom = 72.106
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 = 293.154520071862, Press = 0.845441033945879
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36420.043   -36420.043   -36727.933   -36727.933    297.77984    297.77984    162120.59    162120.59   -304.78165   -304.78165 
   11000   -36426.004   -36426.004   -36722.547   -36722.547    286.80602    286.80602    162108.37    162108.37   -188.20832   -188.20832 
Loop time of 86.2162 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.002 ns/day, 23.949 hours/ns, 11.599 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.43      | 85.43      | 85.43      |   0.0 | 99.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19217    | 0.19217    | 0.19217    |   0.0 |  0.22
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.53265    | 0.53265    | 0.53265    |   0.0 |  0.62
Other   |            | 0.06133    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8597 ave 8597 max 8597 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289087 ave 289087 max 289087 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  578174 ave 578174 max 578174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578174
Ave neighs/atom = 72.2717
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 = 293.107505990847, Press = 0.595653175342972
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36426.004   -36426.004   -36722.547   -36722.547    286.80602    286.80602    162108.37    162108.37   -188.20832   -188.20832 
   12000   -36426.902   -36426.902   -36725.235   -36725.235    288.53678    288.53678    162145.55    162145.55   -496.94347   -496.94347 
Loop time of 86.1479 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.003 ns/day, 23.930 hours/ns, 11.608 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.195     | 85.195     | 85.195     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11343    | 0.11343    | 0.11343    |   0.0 |  0.13
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.73727    | 0.73727    | 0.73727    |   0.0 |  0.86
Other   |            | 0.102      |            |       |  0.12

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8600 ave 8600 max 8600 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289670 ave 289670 max 289670 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  579340 ave 579340 max 579340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579340
Ave neighs/atom = 72.4175
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 = 293.154289999896, Press = 0.281439674736496
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.86 | 26.86 | 26.86 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36426.902   -36426.902   -36725.235   -36725.235    288.53678    288.53678    162145.55    162145.55   -496.94347   -496.94347 
   13000    -36421.25    -36421.25   -36723.813   -36723.813     292.6276     292.6276    162239.37    162239.37   -925.67805   -925.67805 
Loop time of 82.0867 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.053 ns/day, 22.802 hours/ns, 12.182 timesteps/s
52.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.134     | 81.134     | 81.134     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18007    | 0.18007    | 0.18007    |   0.0 |  0.22
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.7116     | 0.7116     | 0.7116     |   0.0 |  0.87
Other   |            | 0.06077    |            |       |  0.07

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8601 ave 8601 max 8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    289294 ave 289294 max 289294 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  578588 ave 578588 max 578588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578588
Ave neighs/atom = 72.3235
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
162066.586934932

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0