# 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 3.520000994205475*${_u_distance}
variable latticeconst_converted equal 3.520000994205475*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52000099420547
Lattice spacing in x,y,z = 3.52 3.52 3.52
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2 35.2 35.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000459909 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_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005
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 43614.2449558208    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2449558208/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2449558208/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2449558208/(1*1*${_u_distance})
variable      V0_metal equal 43614.2449558208/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2449558208*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2449558208 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 = 7.6
  ghost atom cutoff = 7.6
  binsize = 3.8, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17649.514   -17649.514   -17801.046   -17801.046       293.15       293.15    43614.245    43614.245    3710.9873    3710.9873 
    1000   -17483.759   -17483.759   -17638.137   -17638.137    298.65459    298.65459    44222.948    44222.948    2142.7524    2142.7524 
Loop time of 36.9489 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.338 ns/day, 10.264 hours/ns, 27.064 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.396     | 36.396     | 36.396     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13262    | 0.13262    | 0.13262    |   0.0 |  0.36
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.37899    | 0.37899    | 0.37899    |   0.0 |  1.03
Other   |            | 0.04128    |            |       |  0.11

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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17483.759   -17483.759   -17638.137   -17638.137    298.65459    298.65459    44222.948    44222.948    2142.7524    2142.7524 
    2000    -17497.03    -17497.03   -17650.296   -17650.296    296.50272    296.50272    44227.452    44227.452    230.65471    230.65471 
Loop time of 37.8665 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.282 ns/day, 10.518 hours/ns, 26.409 timesteps/s
35.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.986     | 36.986     | 36.986     |   0.0 | 97.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21044    | 0.21044    | 0.21044    |   0.0 |  0.56
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.56654    | 0.56654    | 0.56654    |   0.0 |  1.50
Other   |            | 0.1035     |            |       |  0.27

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:  683190 ave 683190 max 683190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 683190
Ave neighs/atom = 170.798
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -17497.03    -17497.03   -17650.296   -17650.296    296.50272    296.50272    44227.452    44227.452    230.65471    230.65471 
    3000   -17491.234   -17491.234   -17646.947   -17646.947    301.23685    301.23685    44260.078    44260.078   -545.00955   -545.00955 
Loop time of 36.9375 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.339 ns/day, 10.260 hours/ns, 27.073 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.224     | 36.224     | 36.224     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11264    | 0.11264    | 0.11264    |   0.0 |  0.30
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.51895    | 0.51895    | 0.51895    |   0.0 |  1.40
Other   |            | 0.08142    |            |       |  0.22

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:  685044 ave 685044 max 685044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685044
Ave neighs/atom = 171.261
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17491.234   -17491.234   -17646.947   -17646.947    301.23685    301.23685    44260.078    44260.078   -545.00955   -545.00955 
    4000   -17493.485   -17493.485    -17643.94    -17643.94    291.06648    291.06648    44223.045    44223.045    1230.8134    1230.8134 
Loop time of 36.5983 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.361 ns/day, 10.166 hours/ns, 27.324 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    | 35.969     | 35.969     | 35.969     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1391     | 0.1391     | 0.1391     |   0.0 |  0.38
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.45034    | 0.45034    | 0.45034    |   0.0 |  1.23
Other   |            | 0.04       |            |       |  0.11

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:  684252 ave 684252 max 684252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684252
Ave neighs/atom = 171.063
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) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17493.485   -17493.485    -17643.94    -17643.94    291.06648    291.06648    44223.045    44223.045    1230.8134    1230.8134 
    5000   -17493.838   -17493.838   -17644.751   -17644.751    291.95267    291.95267    44221.342    44221.342    1171.9836    1171.9836 
Loop time of 37.6952 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.292 ns/day, 10.471 hours/ns, 26.529 timesteps/s
35.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.06      | 37.06      | 37.06      |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17331    | 0.17331    | 0.17331    |   0.0 |  0.46
Output  | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 |   0.0 |  0.00
Modify  | 0.37978    | 0.37978    | 0.37978    |   0.0 |  1.01
Other   |            | 0.0816     |            |       |  0.22

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:  684398 ave 684398 max 684398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684398
Ave neighs/atom = 171.1
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 = 294.328557009762, Press = 327.751121609696
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17493.838   -17493.838   -17644.751   -17644.751    291.95267    291.95267    44221.342    44221.342    1171.9836    1171.9836 
    6000   -17492.416   -17492.416   -17643.584   -17643.584    292.44497    292.44497     44202.29     44202.29     2118.772     2118.772 
Loop time of 37.3577 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.313 ns/day, 10.377 hours/ns, 26.768 timesteps/s
36.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.668     | 36.668     | 36.668     |   0.0 | 98.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17322    | 0.17322    | 0.17322    |   0.0 |  0.46
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.41431    | 0.41431    | 0.41431    |   0.0 |  1.11
Other   |            | 0.102      |            |       |  0.27

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:  684340 ave 684340 max 684340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684340
Ave neighs/atom = 171.085
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 = 292.650774267797, Press = 50.851128164217
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17492.416   -17492.416   -17643.584   -17643.584    292.44497    292.44497     44202.29     44202.29     2118.772     2118.772 
    7000   -17495.207   -17495.207   -17646.155   -17646.155    292.01951    292.01951    44195.628    44195.628    2022.1486    2022.1486 
Loop time of 35.8969 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.407 ns/day, 9.971 hours/ns, 27.858 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    | 35.331     | 35.331     | 35.331     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14842    | 0.14842    | 0.14842    |   0.0 |  0.41
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.39652    | 0.39652    | 0.39652    |   0.0 |  1.10
Other   |            | 0.02125    |            |       |  0.06

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:  684612 ave 684612 max 684612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684612
Ave neighs/atom = 171.153
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 = 293.200797898642, Press = 20.4402030490539
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17495.207   -17495.207   -17646.155   -17646.155    292.01951    292.01951    44195.628    44195.628    2022.1486    2022.1486 
    8000   -17493.518   -17493.518   -17646.544   -17646.544    296.03843    296.03843    44223.605    44223.605    890.32804    890.32804 
Loop time of 35.9149 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.406 ns/day, 9.976 hours/ns, 27.844 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    | 35.309     | 35.309     | 35.309     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15239    | 0.15239    | 0.15239    |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41212    | 0.41212    | 0.41212    |   0.0 |  1.15
Other   |            | 0.04122    |            |       |  0.11

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:  684660 ave 684660 max 684660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684660
Ave neighs/atom = 171.165
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 = 292.799955053355, Press = 9.63282297443205
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17493.518   -17493.518   -17646.544   -17646.544    296.03843    296.03843    44223.605    44223.605    890.32804    890.32804 
    9000   -17491.497   -17491.497   -17644.435   -17644.435    295.87023    295.87023    44234.017    44234.017    769.87262    769.87262 
Loop time of 34.9656 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.471 ns/day, 9.713 hours/ns, 28.600 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    | 34.286     | 34.286     | 34.286     |   0.0 | 98.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17279    | 0.17279    | 0.17279    |   0.0 |  0.49
Output  | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 |   0.0 |  0.00
Modify  | 0.42546    | 0.42546    | 0.42546    |   0.0 |  1.22
Other   |            | 0.0813     |            |       |  0.23

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:  684310 ave 684310 max 684310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684310
Ave neighs/atom = 171.077
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 = 293.20944441778, Press = 3.97079894068398
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17491.497   -17491.497   -17644.435   -17644.435    295.87023    295.87023    44234.017    44234.017    769.87262    769.87262 
   10000     -17491.9     -17491.9   -17642.318   -17642.318    290.99215    290.99215    44242.998    44242.998    674.34737    674.34737 
Loop time of 34.436 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.509 ns/day, 9.566 hours/ns, 29.039 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    | 33.748     | 33.748     | 33.748     |   0.0 | 98.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15292    | 0.15292    | 0.15292    |   0.0 |  0.44
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.49328    | 0.49328    | 0.49328    |   0.0 |  1.43
Other   |            | 0.04137    |            |       |  0.12

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:  684026 ave 684026 max 684026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684026
Ave neighs/atom = 171.006
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 = 293.00280268474, Press = 0.549628515129347
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000     -17491.9     -17491.9   -17642.318   -17642.318    290.99215    290.99215    44242.998    44242.998    674.34737    674.34737 
   11000   -17496.795   -17496.795   -17647.558   -17647.558    291.66212    291.66212     44231.34     44231.34     379.9763     379.9763 
Loop time of 34.7981 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.483 ns/day, 9.666 hours/ns, 28.737 timesteps/s
38.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.334     | 34.334     | 34.334     |   0.0 | 98.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072758   | 0.072758   | 0.072758   |   0.0 |  0.21
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.37017    | 0.37017    | 0.37017    |   0.0 |  1.06
Other   |            | 0.02129    |            |       |  0.06

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:  683802 ave 683802 max 683802 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 683802
Ave neighs/atom = 170.951
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 = 293.007970799739, Press = 0.359526580276085
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17496.795   -17496.795   -17647.558   -17647.558    291.66212    291.66212     44231.34     44231.34     379.9763     379.9763 
   12000   -17494.214   -17494.214   -17645.525   -17645.525    292.72092    292.72092     44224.04     44224.04    977.90004    977.90004 
Loop time of 32.4921 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.659 ns/day, 9.026 hours/ns, 30.777 timesteps/s
41.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.879     | 31.879     | 31.879     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11284    | 0.11284    | 0.11284    |   0.0 |  0.35
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.45837    | 0.45837    | 0.45837    |   0.0 |  1.41
Other   |            | 0.04138    |            |       |  0.13

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:  684212 ave 684212 max 684212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684212
Ave neighs/atom = 171.053
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 = 292.983416721919, Press = -7.08173702272153
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17494.214   -17494.214   -17645.525   -17645.525    292.72092    292.72092     44224.04     44224.04    977.90004    977.90004 
   13000   -17494.222   -17494.222   -17645.569   -17645.569    292.79124    292.79124    44215.235    44215.235    1329.4646    1329.4646 
Loop time of 34.3423 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.516 ns/day, 9.540 hours/ns, 29.119 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    | 33.785     | 33.785     | 33.785     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13277    | 0.13277    | 0.13277    |   0.0 |  0.39
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.38302    | 0.38302    | 0.38302    |   0.0 |  1.12
Other   |            | 0.04132    |            |       |  0.12

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:  684392 ave 684392 max 684392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684392
Ave neighs/atom = 171.098
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 = 292.802473627775, Press = -5.42875868433063
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17494.222   -17494.222   -17645.569   -17645.569    292.79124    292.79124    44215.235    44215.235    1329.4646    1329.4646 
   14000   -17498.333   -17498.333   -17646.314   -17646.314     286.2795     286.2795    44214.833    44214.833    1183.2966    1183.2966 
Loop time of 33.5823 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.573 ns/day, 9.328 hours/ns, 29.778 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    | 32.988     | 32.988     | 32.988     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13277    | 0.13277    | 0.13277    |   0.0 |  0.40
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.43993    | 0.43993    | 0.43993    |   0.0 |  1.31
Other   |            | 0.02123    |            |       |  0.06

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:  684576 ave 684576 max 684576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684576
Ave neighs/atom = 171.144
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 = 292.906308292053, Press = -4.0613887470164
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17498.333   -17498.333   -17646.314   -17646.314     286.2795     286.2795    44214.833    44214.833    1183.2966    1183.2966 
   15000   -17492.492   -17492.492   -17644.498   -17644.498    294.06577    294.06577    44242.011    44242.011    411.61089    411.61089 
Loop time of 33.7594 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.559 ns/day, 9.378 hours/ns, 29.621 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.122     | 33.122     | 33.122     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13294    | 0.13294    | 0.13294    |   0.0 |  0.39
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44342    | 0.44342    | 0.44342    |   0.0 |  1.31
Other   |            | 0.06136    |            |       |  0.18

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:  684650 ave 684650 max 684650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684650
Ave neighs/atom = 171.162
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 = 292.780280772902, Press = -1.49243182005484
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17492.492   -17492.492   -17644.498   -17644.498    294.06577    294.06577    44242.011    44242.011    411.61089    411.61089 
   16000   -17493.333   -17493.333   -17642.807   -17642.807    289.16768    289.16768    44236.791    44236.791    812.97168    812.97168 
Loop time of 35.2904 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.448 ns/day, 9.803 hours/ns, 28.336 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    | 34.705     | 34.705     | 34.705     |   0.0 | 98.34
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18311    | 0.18311    | 0.18311    |   0.0 |  0.52
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36372    | 0.36372    | 0.36372    |   0.0 |  1.03
Other   |            | 0.03881    |            |       |  0.11

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:  683792 ave 683792 max 683792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 683792
Ave neighs/atom = 170.948
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 = 292.944455519579, Press = -0.44697677174223
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17493.333   -17493.333   -17642.807   -17642.807    289.16768    289.16768    44236.791    44236.791    812.97168    812.97168 
   17000   -17490.819   -17490.819    -17645.08    -17645.08    298.42871    298.42871    44231.431    44231.431    803.05255    803.05255 
Loop time of 33.2983 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.595 ns/day, 9.250 hours/ns, 30.032 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    | 32.752     | 32.752     | 32.752     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092934   | 0.092934   | 0.092934   |   0.0 |  0.28
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.43226    | 0.43226    | 0.43226    |   0.0 |  1.30
Other   |            | 0.02138    |            |       |  0.06

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:  684100 ave 684100 max 684100 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684100
Ave neighs/atom = 171.025
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 = 292.966696105175, Press = 0.209294625456739
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17490.819   -17490.819    -17645.08    -17645.08    298.42871    298.42871    44231.431    44231.431    803.05255    803.05255 
   18000   -17497.141   -17497.141   -17645.246   -17645.246    286.51821    286.51821    44207.298    44207.298    1616.0769    1616.0769 
Loop time of 32.2339 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.680 ns/day, 8.954 hours/ns, 31.023 timesteps/s
41.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.647     | 31.647     | 31.647     |   0.0 | 98.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092778   | 0.092778   | 0.092778   |   0.0 |  0.29
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.42293    | 0.42293    | 0.42293    |   0.0 |  1.31
Other   |            | 0.07148    |            |       |  0.22

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:  683724 ave 683724 max 683724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 683724
Ave neighs/atom = 170.931
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
44250.5488405981

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0