# 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 = 0.000474215 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_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_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 30.8288 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.803 ns/day, 8.564 hours/ns, 32.437 timesteps/s
42.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.116     | 30.116     | 30.116     |   0.0 | 97.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13344    | 0.13344    | 0.13344    |   0.0 |  0.43
Output  | 0.020083   | 0.020083   | 0.020083   |   0.0 |  0.07
Modify  | 0.49778    | 0.49778    | 0.49778    |   0.0 |  1.61
Other   |            | 0.06139    |            |       |  0.20

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 32.5714 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.653 ns/day, 9.048 hours/ns, 30.702 timesteps/s
40.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.973     | 31.973     | 31.973     |   0.0 | 98.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13281    | 0.13281    | 0.13281    |   0.0 |  0.41
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40393    | 0.40393    | 0.40393    |   0.0 |  1.24
Other   |            | 0.06128    |            |       |  0.19

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 31.3618 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.755 ns/day, 8.712 hours/ns, 31.886 timesteps/s
42.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.95      | 30.95      | 30.95      |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11224    | 0.11224    | 0.11224    |   0.0 |  0.36
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 0.27796    | 0.27796    | 0.27796    |   0.0 |  0.89
Other   |            | 0.02113    |            |       |  0.07

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 31.7455 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.722 ns/day, 8.818 hours/ns, 31.501 timesteps/s
42.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.255     | 31.255     | 31.255     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11227    | 0.11227    | 0.11227    |   0.0 |  0.35
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.3369     | 0.3369     | 0.3369     |   0.0 |  1.06
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:  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 32.4271 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.664 ns/day, 9.008 hours/ns, 30.838 timesteps/s
41.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.795     | 31.795     | 31.795     |   0.0 | 98.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18259    | 0.18259    | 0.18259    |   0.0 |  0.56
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.38798    | 0.38798    | 0.38798    |   0.0 |  1.20
Other   |            | 0.0612     |            |       |  0.19

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 = 294.328557009756, Press = 327.751121611481
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 32.9091 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.625 ns/day, 9.141 hours/ns, 30.387 timesteps/s
40.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.361     | 32.361     | 32.361     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11287    | 0.11287    | 0.11287    |   0.0 |  0.34
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.39401    | 0.39401    | 0.39401    |   0.0 |  1.20
Other   |            | 0.04143    |            |       |  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:  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 = 292.650774267795, Press = 50.8511281654817
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 32.8185 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.633 ns/day, 9.116 hours/ns, 30.471 timesteps/s
40.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.202     | 32.202     | 32.202     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14232    | 0.14232    | 0.14232    |   0.0 |  0.43
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39286    | 0.39286    | 0.39286    |   0.0 |  1.20
Other   |            | 0.08114    |            |       |  0.25

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 = 293.200797898641, Press = 20.4402030498556
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 37.154 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.325 ns/day, 10.321 hours/ns, 26.915 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    | 36.437     | 36.437     | 36.437     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13243    | 0.13243    | 0.13243    |   0.0 |  0.36
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.52292    | 0.52292    | 0.52292    |   0.0 |  1.41
Other   |            | 0.06139    |            |       |  0.17

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 = 292.799955053353, Press = 9.63282297543979
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 39.2391 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.202 ns/day, 10.900 hours/ns, 25.485 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.424     | 38.424     | 38.424     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16316    | 0.16316    | 0.16316    |   0.0 |  0.42
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.57025    | 0.57025    | 0.57025    |   0.0 |  1.45
Other   |            | 0.08138    |            |       |  0.21

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 = 293.209444417776, Press = 3.97079894149768
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 38.7744 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.228 ns/day, 10.771 hours/ns, 25.790 timesteps/s
35.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.026     | 38.026     | 38.026     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17104    | 0.17104    | 0.17104    |   0.0 |  0.44
Output  | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 |   0.0 |  0.00
Modify  | 0.49555    | 0.49555    | 0.49555    |   0.0 |  1.28
Other   |            | 0.0814     |            |       |  0.21

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 = 293.002802684729, Press = 0.549628516124863
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 37.2344 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.320 ns/day, 10.343 hours/ns, 26.857 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.638     | 36.638     | 36.638     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13291    | 0.13291    | 0.13291    |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.44256    | 0.44256    | 0.44256    |   0.0 |  1.19
Other   |            | 0.02105    |            |       |  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 = 293.007970803258, Press = 0.35952656604447
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    977.90006    977.90006 
Loop time of 37.719 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.291 ns/day, 10.477 hours/ns, 26.512 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.082     | 37.082     | 37.082     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098756   | 0.098756   | 0.098756   |   0.0 |  0.26
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.47655    | 0.47655    | 0.47655    |   0.0 |  1.26
Other   |            | 0.06146    |            |       |  0.16

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 = 292.983416731976, Press = -7.08173703788313
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    977.90006    977.90006 
   13000   -17494.222   -17494.222   -17645.569   -17645.569    292.79124    292.79124    44215.235    44215.235    1329.4646    1329.4646 
Loop time of 37.5168 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.303 ns/day, 10.421 hours/ns, 26.655 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.928     | 36.928     | 36.928     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13309    | 0.13309    | 0.13309    |   0.0 |  0.35
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.41392    | 0.41392    | 0.41392    |   0.0 |  1.10
Other   |            | 0.04134    |            |       |  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:  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 = 292.802473664517, Press = -5.42875895568056
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    1183.2972    1183.2972 
Loop time of 37.9184 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.279 ns/day, 10.533 hours/ns, 26.372 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.333     | 37.333     | 37.333     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11979    | 0.11979    | 0.11979    |   0.0 |  0.32
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40433    | 0.40433    | 0.40433    |   0.0 |  1.07
Other   |            | 0.06142    |            |       |  0.16

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 = 292.906308354042, Press = -4.06138869839476
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    1183.2972    1183.2972 
   15000   -17492.492   -17492.492   -17644.498   -17644.498    294.06577    294.06577    44242.011    44242.011    411.61113    411.61113 
Loop time of 37.79 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.286 ns/day, 10.497 hours/ns, 26.462 timesteps/s
35.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.222     | 37.222     | 37.222     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20328    | 0.20328    | 0.20328    |   0.0 |  0.54
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34319    | 0.34319    | 0.34319    |   0.0 |  0.91
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:  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 = 292.780280779838, Press = -1.49243104680831
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    411.61113    411.61113 
   16000   -17493.333   -17493.333   -17642.807   -17642.807    289.16766    289.16766    44236.791    44236.791    812.97287    812.97287 
Loop time of 36.2202 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.385 ns/day, 10.061 hours/ns, 27.609 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    | 35.642     | 35.642     | 35.642     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19317    | 0.19317    | 0.19317    |   0.0 |  0.53
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.32403    | 0.32403    | 0.32403    |   0.0 |  0.89
Other   |            | 0.06134    |            |       |  0.17

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 = 292.944455214108, Press = -0.446974859004234
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    289.16766    289.16766    44236.791    44236.791    812.97287    812.97287 
   17000   -17490.819   -17490.819    -17645.08    -17645.08    298.42871    298.42871    44231.431    44231.431    803.04602    803.04602 
Loop time of 35.4355 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.438 ns/day, 9.843 hours/ns, 28.220 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    | 34.687     | 34.687     | 34.687     |   0.0 | 97.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15302    | 0.15302    | 0.15302    |   0.0 |  0.43
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.56368    | 0.56368    | 0.56368    |   0.0 |  1.59
Other   |            | 0.03136    |            |       |  0.09

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 = 292.966697287515, Press = 0.209308123355981
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    803.04602    803.04602 
   18000   -17497.141   -17497.141   -17645.246   -17645.246    286.51823    286.51823    44207.299    44207.299    1616.0188    1616.0188 
Loop time of 36.2236 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.385 ns/day, 10.062 hours/ns, 27.606 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    | 35.533     | 35.533     | 35.533     |   0.0 | 98.09
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19319    | 0.19319    | 0.19319    |   0.0 |  0.53
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.36353    | 0.36353    | 0.36353    |   0.0 |  1.00
Other   |            | 0.1335     |            |       |  0.37

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
44250.5488346316

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0