# 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 = 0.0305111 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 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 = 7.18
  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   -17643.104   -17643.104   -17794.636   -17794.636       293.15       293.15    43705.991    43705.991    3703.1889    3703.1889 
    1000   -17488.446   -17488.446    -17643.26    -17643.26    299.49715    299.49715    44803.311    44803.311    -1054.474    -1054.474 
Loop time of 27.0336 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.196 ns/day, 7.509 hours/ns, 36.991 timesteps/s
38.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.443     | 26.443     | 26.443     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.091738   | 0.091738   | 0.091738   |   0.0 |  0.34
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.47822    | 0.47822    | 0.47822    |   0.0 |  1.77
Other   |            | 0.02083    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8195 ave 8195 max 8195 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  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   -17488.446   -17488.446    -17643.26    -17643.26    299.49715    299.49715    44803.311    44803.311    -1054.474    -1054.474 
    2000   -17496.667   -17496.667   -17649.521   -17649.521    295.70684    295.70684    44754.751    44754.751   -277.01683   -277.01683 
Loop time of 29.3056 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.948 ns/day, 8.140 hours/ns, 34.123 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.706     | 28.706     | 28.706     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070349   | 0.070349   | 0.070349   |   0.0 |  0.24
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.48812    | 0.48812    | 0.48812    |   0.0 |  1.67
Other   |            | 0.04081    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7881 ave 7881 max 7881 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:  555192 ave 555192 max 555192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555192
Ave neighs/atom = 138.798
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   -17496.667   -17496.667   -17649.521   -17649.521    295.70684    295.70684    44754.751    44754.751   -277.01683   -277.01683 
    3000   -17497.969   -17497.969   -17645.706   -17645.706    285.80743    285.80743    44736.778    44736.778    1153.5533    1153.5533 
Loop time of 28.3702 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.045 ns/day, 7.881 hours/ns, 35.248 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    | 27.699     | 27.699     | 27.699     |   0.0 | 97.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11064    | 0.11064    | 0.11064    |   0.0 |  0.39
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.49943    | 0.49943    | 0.49943    |   0.0 |  1.76
Other   |            | 0.06074    |            |       |  0.21

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7955 ave 7955 max 7955 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:  555812 ave 555812 max 555812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555812
Ave neighs/atom = 138.953
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   -17497.969   -17497.969   -17645.706   -17645.706    285.80743    285.80743    44736.778    44736.778    1153.5533    1153.5533 
    4000   -17492.695   -17492.695   -17644.245   -17644.245    293.18342    293.18342     44784.26     44784.26   -574.25717   -574.25717 
Loop time of 27.682 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.121 ns/day, 7.689 hours/ns, 36.125 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.135     | 27.135     | 27.135     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11121    | 0.11121    | 0.11121    |   0.0 |  0.40
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.39527    | 0.39527    | 0.39527    |   0.0 |  1.43
Other   |            | 0.04096    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7870 ave 7870 max 7870 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:  555658 ave 555658 max 555658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555658
Ave neighs/atom = 138.915
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   -17492.695   -17492.695   -17644.245   -17644.245    293.18342    293.18342     44784.26     44784.26   -574.25717   -574.25717 
    5000   -17499.818   -17499.818   -17649.865   -17649.865    290.27622    290.27622    44739.385    44739.385    133.70388    133.70388 
Loop time of 28.7876 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.001 ns/day, 7.997 hours/ns, 34.737 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.159     | 28.159     | 28.159     |   0.0 | 97.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.171      | 0.171      | 0.171      |   0.0 |  0.59
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.35716    | 0.35716    | 0.35716    |   0.0 |  1.24
Other   |            | 0.1009     |            |       |  0.35

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7980 ave 7980 max 7980 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:  555482 ave 555482 max 555482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555482
Ave neighs/atom = 138.87
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 = 290.776644582308, Press = -220.042063368496
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   -17499.818   -17499.818   -17649.865   -17649.865    290.27622    290.27622    44739.385    44739.385    133.70388    133.70388 
    6000   -17492.765   -17492.765   -17646.519   -17646.519    297.44717    297.44717    44778.193    44778.193   -763.80001   -763.80001 
Loop time of 28.2399 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.059 ns/day, 7.844 hours/ns, 35.411 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    | 27.494     | 27.494     | 27.494     |   0.0 | 97.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15071    | 0.15071    | 0.15071    |   0.0 |  0.53
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.53383    | 0.53383    | 0.53383    |   0.0 |  1.89
Other   |            | 0.06094    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7944 ave 7944 max 7944 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:  555810 ave 555810 max 555810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555810
Ave neighs/atom = 138.952
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 = 292.965570937906, Press = -11.3427387185243
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   -17492.765   -17492.765   -17646.519   -17646.519    297.44717    297.44717    44778.193    44778.193   -763.80001   -763.80001 
    7000   -17498.019   -17498.019   -17651.387   -17651.387     296.7011     296.7011    44778.766    44778.766   -1768.2898   -1768.2898 
Loop time of 28.4926 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.032 ns/day, 7.915 hours/ns, 35.097 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.897     | 27.897     | 27.897     |   0.0 | 97.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1312     | 0.1312     | 0.1312     |   0.0 |  0.46
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.4233     | 0.4233     | 0.4233     |   0.0 |  1.49
Other   |            | 0.04086    |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7944 ave 7944 max 7944 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:  555560 ave 555560 max 555560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555560
Ave neighs/atom = 138.89
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 = 292.925458697617, Press = -24.4070420317673
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   -17498.019   -17498.019   -17651.387   -17651.387     296.7011     296.7011    44778.766    44778.766   -1768.2898   -1768.2898 
    8000   -17496.361   -17496.361   -17649.455   -17649.455    296.17002    296.17002     44678.63     44678.63    2962.7442    2962.7442 
Loop time of 29.0562 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.974 ns/day, 8.071 hours/ns, 34.416 timesteps/s
37.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.462     | 28.462     | 28.462     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15095    | 0.15095    | 0.15095    |   0.0 |  0.52
Output  | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 |   0.0 |  0.00
Modify  | 0.36222    | 0.36222    | 0.36222    |   0.0 |  1.25
Other   |            | 0.08093    |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7936 ave 7936 max 7936 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:  555652 ave 555652 max 555652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555652
Ave neighs/atom = 138.913
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 = 293.143949688745, Press = -6.28490039900123
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   -17496.361   -17496.361   -17649.455   -17649.455    296.17002    296.17002     44678.63     44678.63    2962.7442    2962.7442 
    9000   -17496.129   -17496.129   -17646.289   -17646.289    290.49468    290.49468    44786.218    44786.218   -1103.5888   -1103.5888 
Loop time of 27.6602 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.124 ns/day, 7.683 hours/ns, 36.153 timesteps/s
39.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 27.216     | 27.216     | 27.216     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.111      | 0.111      | 0.111      |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.27243    | 0.27243    | 0.27243    |   0.0 |  0.98
Other   |            | 0.06092    |            |       |  0.22

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:  556020 ave 556020 max 556020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 556020
Ave neighs/atom = 139.005
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 = 292.994046078551, Press = 13.4601812874702
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   -17496.129   -17496.129   -17646.289   -17646.289    290.49468    290.49468    44786.218    44786.218   -1103.5888   -1103.5888 
   10000   -17496.229   -17496.229   -17650.504   -17650.504     298.4568     298.4568    44793.869    44793.869   -2285.2112   -2285.2112 
Loop time of 26.9998 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.200 ns/day, 7.500 hours/ns, 37.037 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.373     | 26.373     | 26.373     |   0.0 | 97.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1411     | 0.1411     | 0.1411     |   0.0 |  0.52
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.40473    | 0.40473    | 0.40473    |   0.0 |  1.50
Other   |            | 0.08126    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7914 ave 7914 max 7914 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:  555264 ave 555264 max 555264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555264
Ave neighs/atom = 138.816
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 = 293.123475191628, Press = -6.94910242048256
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   -17496.229   -17496.229   -17650.504   -17650.504     298.4568     298.4568    44793.869    44793.869   -2285.2112   -2285.2112 
   11000   -17494.299   -17494.299   -17647.242   -17647.242    295.87816    295.87816    44744.735    44744.735    647.78293    647.78293 
Loop time of 26.6979 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.236 ns/day, 7.416 hours/ns, 37.456 timesteps/s
40.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 26.126     | 26.126     | 26.126     |   0.0 | 97.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10789    | 0.10789    | 0.10789    |   0.0 |  0.40
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.3829     | 0.3829     | 0.3829     |   0.0 |  1.43
Other   |            | 0.08089    |            |       |  0.30

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7904 ave 7904 max 7904 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:  555590 ave 555590 max 555590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555590
Ave neighs/atom = 138.898
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 = 293.068896782479, Press = -2.44368201969131
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   -17494.299   -17494.299   -17647.242   -17647.242    295.87816    295.87816    44744.735    44744.735    647.78293    647.78293 
   12000    -17496.38    -17496.38   -17646.381   -17646.381    290.18818    290.18818    44752.762    44752.762    325.59218    325.59218 
Loop time of 27.4793 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.144 ns/day, 7.633 hours/ns, 36.391 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    | 26.944     | 26.944     | 26.944     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11081    | 0.11081    | 0.11081    |   0.0 |  0.40
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36387    | 0.36387    | 0.36387    |   0.0 |  1.32
Other   |            | 0.06084    |            |       |  0.22

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7933 ave 7933 max 7933 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:  555586 ave 555586 max 555586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555586
Ave neighs/atom = 138.897
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 = 293.234924439754, Press = -0.795661527958149
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    -17496.38    -17496.38   -17646.381   -17646.381    290.18818    290.18818    44752.762    44752.762    325.59218    325.59218 
   13000   -17492.701   -17492.701   -17647.076   -17647.076    298.64845    298.64845    44779.267    44779.267   -918.57372   -918.57372 
Loop time of 26.9886 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.201 ns/day, 7.497 hours/ns, 37.053 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    | 26.345     | 26.345     | 26.345     |   0.0 | 97.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090358   | 0.090358   | 0.090358   |   0.0 |  0.33
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.49215    | 0.49215    | 0.49215    |   0.0 |  1.82
Other   |            | 0.06098    |            |       |  0.23

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7893 ave 7893 max 7893 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:  555558 ave 555558 max 555558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555558
Ave neighs/atom = 138.889
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 = 293.249388780938, Press = -1.67117922201727
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 
   13000   -17492.701   -17492.701   -17647.076   -17647.076    298.64845    298.64845    44779.267    44779.267   -918.57372   -918.57372 
   14000   -17497.015   -17497.015   -17647.769   -17647.769     291.6441     291.6441    44736.711    44736.711     857.6396     857.6396 
Loop time of 23.9284 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.611 ns/day, 6.647 hours/ns, 41.791 timesteps/s
45.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.353     | 23.353     | 23.353     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.090796   | 0.090796   | 0.090796   |   0.0 |  0.38
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.42326    | 0.42326    | 0.42326    |   0.0 |  1.77
Other   |            | 0.06098    |            |       |  0.25

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7945 ave 7945 max 7945 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:  555454 ave 555454 max 555454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555454
Ave neighs/atom = 138.863
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 = 293.118727868821, Press = -3.09109758340009
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 
   14000   -17497.015   -17497.015   -17647.769   -17647.769     291.6441     291.6441    44736.711    44736.711     857.6396     857.6396 
   15000   -17500.142   -17500.142   -17648.219   -17648.219    286.46579    286.46579    44775.062    44775.062   -1071.6256   -1071.6256 
Loop time of 24.9843 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.458 ns/day, 6.940 hours/ns, 40.025 timesteps/s
43.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.4       | 24.4       | 24.4       |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15057    | 0.15057    | 0.15057    |   0.0 |  0.60
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.41283    | 0.41283    | 0.41283    |   0.0 |  1.65
Other   |            | 0.02083    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    7933 ave 7933 max 7933 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:  555720 ave 555720 max 555720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 555720
Ave neighs/atom = 138.93
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
44756.1250657152

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0