# 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 3.5224674642086033*${_u_distance}
variable latticeconst_converted equal 3.5224674642086033*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.5224674642086
Lattice spacing in x,y,z = 3.52247 3.52247 3.52247
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2247 35.2247 35.2247)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000356913 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_BonnyCastinTerentyev_2013_FeNiCr__MO_763197941039_000
pair_coeff    * * Ni
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43705.9909139024    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43705.9909139024/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43705.9909139024/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43705.9909139024/(1*1*${_u_distance})
variable      V0_metal equal 43705.9909139024/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43705.9909139024*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43705.9909139024 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 = 7.18
  ghost atom cutoff = 7.18
  binsize = 3.59, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.18
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0    -17663.78    -17663.78   -17794.636   -17794.636       253.15       253.15    43705.991    43705.991    3197.8832    3197.8832 
    1000   -17530.509   -17530.509   -17664.379   -17664.379    258.98069    258.98069     44669.02     44669.02   -332.58896   -332.58896 
Loop time of 27.0574 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.193 ns/day, 7.516 hours/ns, 36.959 timesteps/s
38.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.527     | 26.527     | 26.527     |   0.0 | 98.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1321     | 0.1321     | 0.1321     |   0.0 |  0.49
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.31751    | 0.31751    | 0.31751    |   0.0 |  1.17
Other   |            | 0.08104    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17530.509   -17530.509   -17664.379   -17664.379    258.98069    258.98069     44669.02     44669.02   -332.58896   -332.58896 
    2000   -17537.392   -17537.392   -17669.301   -17669.301     255.1863     255.1863    44660.421    44660.421   -1069.2447   -1069.2447 
Loop time of 28.7403 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.006 ns/day, 7.983 hours/ns, 34.794 timesteps/s
38.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.976     | 27.976     | 27.976     |   0.0 | 97.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21415    | 0.21415    | 0.21415    |   0.0 |  0.75
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.50854    | 0.50854    | 0.50854    |   0.0 |  1.77
Other   |            | 0.04114    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7983 ave 7983 max 7983 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:  556184 ave 556184 max 556184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556184
Ave neighs/atom = 139.046
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17537.392   -17537.392   -17669.301   -17669.301     255.1863     255.1863    44660.421    44660.421   -1069.2447   -1069.2447 
    3000   -17538.754   -17538.754   -17667.941   -17667.941    249.91974    249.91974    44637.213    44637.213    142.28537    142.28537 
Loop time of 29.4715 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.932 ns/day, 8.187 hours/ns, 33.931 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.924     | 28.924     | 28.924     |   0.0 | 98.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13097    | 0.13097    | 0.13097    |   0.0 |  0.44
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.3954     | 0.3954     | 0.3954     |   0.0 |  1.34
Other   |            | 0.02099    |            |       |  0.07

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8010 ave 8010 max 8010 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:  556554 ave 556554 max 556554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556554
Ave neighs/atom = 139.138
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17538.754   -17538.754   -17667.941   -17667.941    249.91974    249.91974    44637.213    44637.213    142.28537    142.28537 
    4000   -17534.009   -17534.009   -17665.824   -17665.824    255.00397    255.00397    44632.001    44632.001    919.01771    919.01771 
Loop time of 28.8083 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.999 ns/day, 8.002 hours/ns, 34.712 timesteps/s
37.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.276     | 28.276     | 28.276     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073246   | 0.073246   | 0.073246   |   0.0 |  0.25
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.38798    | 0.38798    | 0.38798    |   0.0 |  1.35
Other   |            | 0.0712     |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7992 ave 7992 max 7992 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:  556554 ave 556554 max 556554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556554
Ave neighs/atom = 139.138
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17534.009   -17534.009   -17665.824   -17665.824    255.00397    255.00397    44632.001    44632.001    919.01771    919.01771 
    5000   -17540.102   -17540.102   -17667.708   -17667.708    246.86239    246.86239    44647.346    44647.346   -211.06421   -211.06421 
Loop time of 27.1822 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.179 ns/day, 7.551 hours/ns, 36.789 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.631     | 26.631     | 26.631     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15787    | 0.15787    | 0.15787    |   0.0 |  0.58
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.35277    | 0.35277    | 0.35277    |   0.0 |  1.30
Other   |            | 0.04084    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8073 ave 8073 max 8073 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:  556490 ave 556490 max 556490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556490
Ave neighs/atom = 139.123
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 = 251.349663237121, Press = -8.44918436413591
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17540.102   -17540.102   -17667.708   -17667.708    246.86239    246.86239    44647.346    44647.346   -211.06421   -211.06421 
    6000    -17534.44    -17534.44   -17665.083   -17665.083    252.73686    252.73686     44659.26     44659.26   -166.42214   -166.42214 
Loop time of 29.3361 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.945 ns/day, 8.149 hours/ns, 34.088 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.59      | 28.59      | 28.59      |   0.0 | 97.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20178    | 0.20178    | 0.20178    |   0.0 |  0.69
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.48338    | 0.48338    | 0.48338    |   0.0 |  1.65
Other   |            | 0.06118    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7997 ave 7997 max 7997 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:  556482 ave 556482 max 556482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556482
Ave neighs/atom = 139.12
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 = 252.986085711092, Press = 3.23446565673543
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -17534.44    -17534.44   -17665.083   -17665.083    252.73686    252.73686     44659.26     44659.26   -166.42214   -166.42214 
    7000    -17539.47    -17539.47   -17668.025   -17668.025    248.69895    248.69895    44654.785    44654.785   -615.56722   -615.56722 
Loop time of 28.9868 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.981 ns/day, 8.052 hours/ns, 34.499 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.468     | 28.468     | 28.468     |   0.0 | 98.21
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11163    | 0.11163    | 0.11163    |   0.0 |  0.39
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.32661    | 0.32661    | 0.32661    |   0.0 |  1.13
Other   |            | 0.08096    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8026 ave 8026 max 8026 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:  556276 ave 556276 max 556276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556276
Ave neighs/atom = 139.069
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 = 252.942410439662, Press = 22.5672488823618
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -17539.47    -17539.47   -17668.025   -17668.025    248.69895    248.69895    44654.785    44654.785   -615.56722   -615.56722 
    8000   -17537.524   -17537.524   -17668.625   -17668.625    253.62397    253.62397    44615.808    44615.808     979.6099     979.6099 
Loop time of 27.9314 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.093 ns/day, 7.759 hours/ns, 35.802 timesteps/s
39.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.256     | 27.256     | 27.256     |   0.0 | 97.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11178    | 0.11178    | 0.11178    |   0.0 |  0.40
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.46217    | 0.46217    | 0.46217    |   0.0 |  1.65
Other   |            | 0.1009     |            |       |  0.36

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8014 ave 8014 max 8014 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:  556470 ave 556470 max 556470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556470
Ave neighs/atom = 139.118
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 = 253.085460020218, Press = 11.0548427405998
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17537.524   -17537.524   -17668.625   -17668.625    253.62397    253.62397    44615.808    44615.808     979.6099     979.6099 
    9000   -17535.816   -17535.816   -17668.352   -17668.352    256.39924    256.39924    44601.562    44601.562    1720.1075    1720.1075 
Loop time of 28.6007 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.021 ns/day, 7.945 hours/ns, 34.964 timesteps/s
37.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.098     | 28.098     | 28.098     |   0.0 | 98.24
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080709   | 0.080709   | 0.080709   |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32096    | 0.32096    | 0.32096    |   0.0 |  1.12
Other   |            | 0.101      |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8028 ave 8028 max 8028 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:  556710 ave 556710 max 556710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556710
Ave neighs/atom = 139.178
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 = 252.967060766735, Press = -2.09458022762069
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17535.816   -17535.816   -17668.352   -17668.352    256.39924    256.39924    44601.562    44601.562    1720.1075    1720.1075 
   10000   -17540.216   -17540.216   -17668.276   -17668.276    247.74137    247.74137    44634.294    44634.294    200.67156    200.67156 
Loop time of 27.2726 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.168 ns/day, 7.576 hours/ns, 36.667 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.718     | 26.718     | 26.718     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1113     | 0.1113     | 0.1113     |   0.0 |  0.41
Output  | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 |   0.0 |  0.00
Modify  | 0.40248    | 0.40248    | 0.40248    |   0.0 |  1.48
Other   |            | 0.04092    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8031 ave 8031 max 8031 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:  556706 ave 556706 max 556706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556706
Ave neighs/atom = 139.177
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 = 253.006397070499, Press = -5.82954521813898
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17540.216   -17540.216   -17668.276   -17668.276    247.74137    247.74137    44634.294    44634.294    200.67156    200.67156 
   11000   -17537.029   -17537.029   -17668.458   -17668.458    254.25908    254.25908    44682.819    44682.819    -2023.569    -2023.569 
Loop time of 27.7164 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.117 ns/day, 7.699 hours/ns, 36.080 timesteps/s
39.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.961     | 26.961     | 26.961     |   0.0 | 97.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21229    | 0.21229    | 0.21229    |   0.0 |  0.77
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.48256    | 0.48256    | 0.48256    |   0.0 |  1.74
Other   |            | 0.06096    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8055 ave 8055 max 8055 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:  556596 ave 556596 max 556596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556596
Ave neighs/atom = 139.149
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 = 253.054160281112, Press = 0.893869895972448
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17537.029   -17537.029   -17668.458   -17668.458    254.25908    254.25908    44682.819    44682.819    -2023.569    -2023.569 
   12000   -17539.447   -17539.447   -17669.275   -17669.275    251.16002    251.16002    44620.552    44620.552    559.53319    559.53319 
Loop time of 27.4351 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.149 ns/day, 7.621 hours/ns, 36.450 timesteps/s
39.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.88      | 26.88      | 26.88      |   0.0 | 97.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19146    | 0.19146    | 0.19146    |   0.0 |  0.70
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.34253    | 0.34253    | 0.34253    |   0.0 |  1.25
Other   |            | 0.02087    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8006 ave 8006 max 8006 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:  556336 ave 556336 max 556336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556336
Ave neighs/atom = 139.084
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 = 253.070258503604, Press = 4.47852061236893
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17539.447   -17539.447   -17669.275   -17669.275    251.16002    251.16002    44620.552    44620.552    559.53319    559.53319 
   13000   -17541.052   -17541.052   -17671.767   -17671.767    252.87571    252.87571    44596.596    44596.596    1199.5603    1199.5603 
Loop time of 27.1678 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.180 ns/day, 7.547 hours/ns, 36.808 timesteps/s
40.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.55      | 26.55      | 26.55      |   0.0 | 97.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12021    | 0.12021    | 0.12021    |   0.0 |  0.44
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.44654    | 0.44654    | 0.44654    |   0.0 |  1.64
Other   |            | 0.05094    |            |       |  0.19

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8006 ave 8006 max 8006 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:  556626 ave 556626 max 556626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556626
Ave neighs/atom = 139.156
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
44641.1237910737

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0