# 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 = 0.0007658 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 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
  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   -36778.255   -36778.255       -37040       -37040       253.15       253.15    160191.48    160191.48    1745.2534    1745.2534 
    1000     -36489.8     -36489.8   -36757.298   -36757.298    258.71415    258.71415    161989.96    161989.96   -648.86272   -648.86272 
Loop time of 88.5552 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.976 ns/day, 24.599 hours/ns, 11.292 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.581     | 87.581     | 87.581     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10878    | 0.10878    | 0.10878    |   0.0 |  0.12
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.78593    | 0.78593    | 0.78593    |   0.0 |  0.89
Other   |            | 0.07977    |            |       |  0.09

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) = 26.82 | 26.82 | 26.82 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000     -36489.8     -36489.8   -36757.298   -36757.298    258.71415    258.71415    161989.96    161989.96   -648.86272   -648.86272 
    2000   -36517.826   -36517.826    -36780.08    -36780.08    253.64263    253.64263    161745.11    161745.11    165.28462    165.28462 
Loop time of 90.368 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.956 ns/day, 25.102 hours/ns, 11.066 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.316     | 89.316     | 89.316     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1704     | 0.1704     | 0.1704     |   0.0 |  0.19
Output  | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 |   0.0 |  0.00
Modify  | 0.761      | 0.761      | 0.761      |   0.0 |  0.84
Other   |            | 0.121      |            |       |  0.13

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:    288165 ave 288165 max 288165 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  576330 ave 576330 max 576330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576330
Ave neighs/atom = 72.0413
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) = 26.82 | 26.82 | 26.82 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36517.826   -36517.826    -36780.08    -36780.08    253.64263    253.64263    161745.11    161745.11    165.28462    165.28462 
    3000   -36502.358   -36502.358   -36773.216   -36773.216    261.96433    261.96433    161845.64    161845.64   -243.98045   -243.98045 
Loop time of 90.3209 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.957 ns/day, 25.089 hours/ns, 11.072 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 89.471     | 89.471     | 89.471     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18991    | 0.18991    | 0.18991    |   0.0 |  0.21
Output  | 9.799e-05  | 9.799e-05  | 9.799e-05  |   0.0 |  0.00
Modify  | 0.57938    | 0.57938    | 0.57938    |   0.0 |  0.64
Other   |            | 0.08004    |            |       |  0.09

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:    288295 ave 288295 max 288295 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  576590 ave 576590 max 576590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576590
Ave neighs/atom = 72.0738
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) = 26.82 | 26.82 | 26.82 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36502.358   -36502.358   -36773.216   -36773.216    261.96433    261.96433    161845.64    161845.64   -243.98045   -243.98045 
    4000   -36511.953   -36511.953    -36778.76    -36778.76      258.046      258.046    161768.69    161768.69    13.185429    13.185429 
Loop time of 86.5535 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.998 ns/day, 24.043 hours/ns, 11.554 timesteps/s
49.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 85.722     | 85.722     | 85.722     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10732    | 0.10732    | 0.10732    |   0.0 |  0.12
Output  | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 |   0.0 |  0.00
Modify  | 0.66391    | 0.66391    | 0.66391    |   0.0 |  0.77
Other   |            | 0.05977    |            |       |  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:    288345 ave 288345 max 288345 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  576690 ave 576690 max 576690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576690
Ave neighs/atom = 72.0863
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) = 26.83 | 26.83 | 26.83 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36511.953   -36511.953    -36778.76    -36778.76      258.046      258.046    161768.69    161768.69    13.185429    13.185429 
    5000     -36508.8     -36508.8   -36768.512   -36768.512    251.18322    251.18322    161805.14    161805.14    29.539244    29.539244 
Loop time of 85.0072 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.016 ns/day, 23.613 hours/ns, 11.764 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    | 84.033     | 84.033     | 84.033     |   0.0 | 98.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23063    | 0.23063    | 0.23063    |   0.0 |  0.27
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.68461    | 0.68461    | 0.68461    |   0.0 |  0.81
Other   |            | 0.0593     |            |       |  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:    288871 ave 288871 max 288871 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  577742 ave 577742 max 577742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577742
Ave neighs/atom = 72.2177
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 = 254.918000102771, Press = 124.963216066336
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 
    5000     -36508.8     -36508.8   -36768.512   -36768.512    251.18322    251.18322    161805.14    161805.14    29.539244    29.539244 
    6000   -36508.119   -36508.119   -36760.475   -36760.475    244.06889    244.06889    161802.44    161802.44    194.75499    194.75499 
Loop time of 84.8579 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.018 ns/day, 23.572 hours/ns, 11.784 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    | 83.972     | 83.972     | 83.972     |   0.0 | 98.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23783    | 0.23783    | 0.23783    |   0.0 |  0.28
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.60975    | 0.60975    | 0.60975    |   0.0 |  0.72
Other   |            | 0.03869    |            |       |  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:    289201 ave 289201 max 289201 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  578402 ave 578402 max 578402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578402
Ave neighs/atom = 72.3003
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 = 252.809897905019, Press = -10.3089300532886
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 
    6000   -36508.119   -36508.119   -36760.475   -36760.475    244.06889    244.06889    161802.44    161802.44    194.75499    194.75499 
    7000   -36512.723   -36512.723     -36770.4     -36770.4    249.21564    249.21564    161785.38    161785.38    59.155115    59.155115 
Loop time of 84.8366 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.018 ns/day, 23.566 hours/ns, 11.787 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    | 83.882     | 83.882     | 83.882     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14753    | 0.14753    | 0.14753    |   0.0 |  0.17
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.7081     | 0.7081     | 0.7081     |   0.0 |  0.83
Other   |            | 0.09897    |            |       |  0.12

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:    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 = 253.229647603181, Press = 14.5540481758812
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 
    7000   -36512.723   -36512.723     -36770.4     -36770.4    249.21564    249.21564    161785.38    161785.38    59.155115    59.155115 
    8000   -36506.148   -36506.148   -36765.075   -36765.075    250.42521    250.42521    161807.49    161807.49    105.05703    105.05703 
Loop time of 85.2134 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.014 ns/day, 23.670 hours/ns, 11.735 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    | 84.359     | 84.359     | 84.359     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16769    | 0.16769    | 0.16769    |   0.0 |  0.20
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.58846    | 0.58846    | 0.58846    |   0.0 |  0.69
Other   |            | 0.09847    |            |       |  0.12

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:    289327 ave 289327 max 289327 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  578654 ave 578654 max 578654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578654
Ave neighs/atom = 72.3317
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 = 253.078922859452, Press = -4.40243715912476
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 
    8000   -36506.148   -36506.148   -36765.075   -36765.075    250.42521    250.42521    161807.49    161807.49    105.05703    105.05703 
    9000   -36513.987   -36513.987   -36762.564   -36762.564    240.41453    240.41453    161747.81    161747.81    419.05845    419.05845 
Loop time of 85.1982 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.014 ns/day, 23.666 hours/ns, 11.737 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    | 84.342     | 84.342     | 84.342     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08882    | 0.08882    | 0.08882    |   0.0 |  0.10
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.68828    | 0.68828    | 0.68828    |   0.0 |  0.81
Other   |            | 0.07926    |            |       |  0.09

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:    289013 ave 289013 max 289013 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  578026 ave 578026 max 578026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578026
Ave neighs/atom = 72.2532
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 = 253.146838740794, Press = 3.84036939264223
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.85 | 26.85 | 26.85 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36513.987   -36513.987   -36762.564   -36762.564    240.41453    240.41453    161747.81    161747.81    419.05845    419.05845 
   10000   -36506.526   -36506.526   -36770.309   -36770.309    255.12025    255.12025    161869.49    161869.49   -378.10718   -378.10718 
Loop time of 85.6301 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.009 ns/day, 23.786 hours/ns, 11.678 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    | 84.909     | 84.909     | 84.909     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14851    | 0.14851    | 0.14851    |   0.0 |  0.17
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.51127    | 0.51127    | 0.51127    |   0.0 |  0.60
Other   |            | 0.06122    |            |       |  0.07

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:    289520 ave 289520 max 289520 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  579040 ave 579040 max 579040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579040
Ave neighs/atom = 72.38
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 = 253.15965170268, Press = -1.02935099077714
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.85 | 26.85 | 26.85 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36506.526   -36506.526   -36770.309   -36770.309    255.12025    255.12025    161869.49    161869.49   -378.10718   -378.10718 
   11000   -36508.849   -36508.849   -36775.233   -36775.233    257.63652    257.63652    161756.91    161756.91    243.62874    243.62874 
Loop time of 84.8696 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.018 ns/day, 23.575 hours/ns, 11.783 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    | 83.981     | 83.981     | 83.981     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10785    | 0.10785    | 0.10785    |   0.0 |  0.13
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.70202    | 0.70202    | 0.70202    |   0.0 |  0.83
Other   |            | 0.07917    |            |       |  0.09

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:    288676 ave 288676 max 288676 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  577352 ave 577352 max 577352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 577352
Ave neighs/atom = 72.169
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 = 253.121002258367, Press = 1.57429992653253
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.85 | 26.85 | 26.85 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36508.849   -36508.849   -36775.233   -36775.233    257.63652    257.63652    161756.91    161756.91    243.62874    243.62874 
   12000   -36516.348   -36516.348   -36780.919   -36780.919    255.88243    255.88243    161839.85    161839.85   -453.20247   -453.20247 
Loop time of 85.1862 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.014 ns/day, 23.663 hours/ns, 11.739 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    | 84.248     | 84.248     | 84.248     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14812    | 0.14812    | 0.14812    |   0.0 |  0.17
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.70981    | 0.70981    | 0.70981    |   0.0 |  0.83
Other   |            | 0.07987    |            |       |  0.09

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:    288454 ave 288454 max 288454 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  576908 ave 576908 max 576908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576908
Ave neighs/atom = 72.1135
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 = 253.029801545712, Press = -0.238712896744909
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.85 | 26.85 | 26.85 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36516.348   -36516.348   -36780.919   -36780.919    255.88243    255.88243    161839.85    161839.85   -453.20247   -453.20247 
   13000   -36505.979   -36505.979   -36771.957   -36771.957    257.24388    257.24388     161719.2     161719.2    531.20298    531.20298 
Loop time of 84.6617 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.021 ns/day, 23.517 hours/ns, 11.812 timesteps/s
50.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 83.883     | 83.883     | 83.883     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08817    | 0.08817    | 0.08817    |   0.0 |  0.10
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.59034    | 0.59034    | 0.59034    |   0.0 |  0.70
Other   |            | 0.09995    |            |       |  0.12

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:    288091 ave 288091 max 288091 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  576182 ave 576182 max 576182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576182
Ave neighs/atom = 72.0228
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 = 252.946933109213, Press = 1.18432251341176
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.85 | 26.85 | 26.85 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36505.979   -36505.979   -36771.957   -36771.957    257.24388    257.24388     161719.2     161719.2    531.20298    531.20298 
   14000   -36509.161   -36509.161   -36774.614   -36774.614    256.73665    256.73665    162000.25    162000.25   -1248.8736   -1248.8736 
Loop time of 73.295 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.179 ns/day, 20.360 hours/ns, 13.643 timesteps/s
58.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 72.524     | 72.524     | 72.524     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16754    | 0.16754    | 0.16754    |   0.0 |  0.23
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.56365    | 0.56365    | 0.56365    |   0.0 |  0.77
Other   |            | 0.03949    |            |       |  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:    289046 ave 289046 max 289046 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  578092 ave 578092 max 578092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578092
Ave neighs/atom = 72.2615
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 = 252.992761014362, Press = -0.709860403254795
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.85 | 26.85 | 26.85 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36509.161   -36509.161   -36774.614   -36774.614    256.73665    256.73665    162000.25    162000.25   -1248.8736   -1248.8736 
   15000    -36509.05    -36509.05   -36771.613   -36771.613    253.94105    253.94105    161689.64    161689.64    662.40343    662.40343 
Loop time of 75.2 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.149 ns/day, 20.889 hours/ns, 13.298 timesteps/s
56.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.34      | 74.34      | 74.34      |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.087518   | 0.087518   | 0.087518   |   0.0 |  0.12
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.67235    | 0.67235    | 0.67235    |   0.0 |  0.89
Other   |            | 0.09963    |            |       |  0.13

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:    287917 ave 287917 max 287917 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  575834 ave 575834 max 575834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 575834
Ave neighs/atom = 71.9792
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 = 253.119164664295, Press = 0.667774094954785
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.85 | 26.85 | 26.85 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -36509.05    -36509.05   -36771.613   -36771.613    253.94105    253.94105    161689.64    161689.64    662.40343    662.40343 
   16000   -36507.191   -36507.191   -36774.219   -36774.219    258.25987    258.25987    161896.25    161896.25   -604.84685   -604.84685 
Loop time of 72.1565 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.197 ns/day, 20.043 hours/ns, 13.859 timesteps/s
59.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.291     | 71.291     | 71.291     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10599    | 0.10599    | 0.10599    |   0.0 |  0.15
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.71969    | 0.71969    | 0.71969    |   0.0 |  1.00
Other   |            | 0.0397     |            |       |  0.06

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:    289134 ave 289134 max 289134 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  578268 ave 578268 max 578268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 578268
Ave neighs/atom = 72.2835
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 = 253.128012891259, Press = 0.475930054070339
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 26.85 | 26.85 | 26.85 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36507.191   -36507.191   -36774.219   -36774.219    258.25987    258.25987    161896.25    161896.25   -604.84685   -604.84685 
   17000   -36504.809   -36504.809   -36765.117   -36765.117    251.76057    251.76057    161743.14    161743.14    501.71215    501.71215 
Loop time of 71.5939 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.207 ns/day, 19.887 hours/ns, 13.968 timesteps/s
59.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.855     | 70.855     | 70.855     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10874    | 0.10874    | 0.10874    |   0.0 |  0.15
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.56952    | 0.56952    | 0.56952    |   0.0 |  0.80
Other   |            | 0.06028    |            |       |  0.08

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:    288269 ave 288269 max 288269 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  576538 ave 576538 max 576538 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 576538
Ave neighs/atom = 72.0673
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
161804.891357231

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0