# 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 2.866007231175899*${_u_distance}
variable latticeconst_converted equal 2.866007231175899*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.8660072311759
Lattice spacing in x,y,z = 2.86601 2.86601 2.86601
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (28.6601 28.6601 28.6601)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000309944 secs

variable mass_converted equal 51.9961*${_u_mass}
variable mass_converted equal 51.9961*1

# specify which KIM Model to use
pair_style hybrid/overlay eam/alloy eam/fs
pair_coeff * * eam/alloy ./SM_237089298463_000-files/b'FeCr_d.eam.alloy' Cr
pair_coeff * * eam/fs ./SM_237089298463_000-files/b'FeCr_s.eam.fs' Cr
mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23541.3760861316    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23541.3760861316/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23541.3760861316/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23541.3760861316/(1*1*${_u_distance})
variable      V0_metal equal 23541.3760861316/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23541.3760861316*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23541.3760861316 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 7.3
  ghost atom cutoff = 7.3
  binsize = 3.65, bins = 8 8 8
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair eam/alloy, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
  (2) pair eam/fs, perpetual, copy from (1)
      attributes: half, newton on
      pair build: copy
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8121.5563   -8121.5563   -8202.4715   -8202.4715       313.15       313.15    23541.376    23541.376    3671.2671    3671.2671 
    1000   -8040.7388   -8040.7388   -8123.2414   -8123.2414     319.2936     319.2936    23625.701    23625.701   -2009.2724   -2009.2724 
Loop time of 31.5945 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.735 ns/day, 8.776 hours/ns, 31.651 timesteps/s
27.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.239     | 31.239     | 31.239     |   0.0 | 98.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1552     | 0.1552     | 0.1552     |   0.0 |  0.49
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.18699    | 0.18699    | 0.18699    |   0.0 |  0.59
Other   |            | 0.01329    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5471 ave 5471 max 5471 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136000 ave 136000 max 136000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136000
Ave neighs/atom = 68
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8040.7388   -8040.7388   -8123.2414   -8123.2414     319.2936     319.2936    23625.701    23625.701   -2009.2724   -2009.2724 
    2000   -8037.7891   -8037.7891   -8123.6764   -8123.6764    332.39257    332.39257    23638.835    23638.835   -2657.6139   -2657.6139 
Loop time of 38.7827 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.228 ns/day, 10.773 hours/ns, 25.785 timesteps/s
23.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 38.25      | 38.25      | 38.25      |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30134    | 0.30134    | 0.30134    |   0.0 |  0.78
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.21739    | 0.21739    | 0.21739    |   0.0 |  0.56
Other   |            | 0.0136     |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5449 ave 5449 max 5449 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    137132 ave 137132 max 137132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137132
Ave neighs/atom = 68.566
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8037.7891   -8037.7891   -8123.6764   -8123.6764    332.39257    332.39257    23638.835    23638.835   -2657.6139   -2657.6139 
    3000   -8042.4577   -8042.4577   -8115.8559   -8115.8559    284.05868    284.05868    23558.973    23558.973      3928.88      3928.88 
Loop time of 37.0857 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.330 ns/day, 10.302 hours/ns, 26.965 timesteps/s
23.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.5       | 36.5       | 36.5       |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17528    | 0.17528    | 0.17528    |   0.0 |  0.47
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.36654    | 0.36654    | 0.36654    |   0.0 |  0.99
Other   |            | 0.04344    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5436 ave 5436 max 5436 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136927 ave 136927 max 136927 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136927
Ave neighs/atom = 68.4635
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8042.4577   -8042.4577   -8115.8559   -8115.8559    284.05868    284.05868    23558.973    23558.973      3928.88      3928.88 
    4000   -8037.8761   -8037.8761   -8119.4834   -8119.4834    315.82883    315.82883    23631.195    23631.195   -2153.3758   -2153.3758 
Loop time of 36.9626 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.337 ns/day, 10.267 hours/ns, 27.054 timesteps/s
24.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.478     | 36.478     | 36.478     |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1257     | 0.1257     | 0.1257     |   0.0 |  0.34
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.31597    | 0.31597    | 0.31597    |   0.0 |  0.85
Other   |            | 0.04339    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5431 ave 5431 max 5431 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    137621 ave 137621 max 137621 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137621
Ave neighs/atom = 68.8105
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) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8037.8761   -8037.8761   -8119.4834   -8119.4834    315.82883    315.82883    23631.195    23631.195   -2153.3758   -2153.3758 
    5000   -8041.7969   -8041.7969     -8121.26     -8121.26    307.53046    307.53046    23591.504    23591.504    1447.7622    1447.7622 
Loop time of 36.1159 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.392 ns/day, 10.032 hours/ns, 27.689 timesteps/s
24.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.463     | 35.463     | 35.463     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29536    | 0.29536    | 0.29536    |   0.0 |  0.82
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.31426    | 0.31426    | 0.31426    |   0.0 |  0.87
Other   |            | 0.04321    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5439 ave 5439 max 5439 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    137300 ave 137300 max 137300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137300
Ave neighs/atom = 68.65
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 = 303.789888374176, Press = 708.153314518643
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8041.7969   -8041.7969     -8121.26     -8121.26    307.53046    307.53046    23591.504    23591.504    1447.7622    1447.7622 
    6000   -8040.0301   -8040.0301   -8121.2932   -8121.2932    314.49674    314.49674    23602.256    23602.256    610.14107    610.14107 
Loop time of 35.8969 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.407 ns/day, 9.971 hours/ns, 27.858 timesteps/s
25.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.248     | 35.248     | 35.248     |   0.0 | 98.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12537    | 0.12537    | 0.12537    |   0.0 |  0.35
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.45047    | 0.45047    | 0.45047    |   0.0 |  1.25
Other   |            | 0.0732     |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5449 ave 5449 max 5449 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    137288 ave 137288 max 137288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137288
Ave neighs/atom = 68.644
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 = 312.602180642959, Press = -28.379716466792
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8040.0301   -8040.0301   -8121.2932   -8121.2932    314.49674    314.49674    23602.256    23602.256    610.14107    610.14107 
    7000   -8040.4201   -8040.4201   -8127.6623   -8127.6623    337.63638    337.63638    23629.431    23629.431   -1848.5981   -1848.5981 
Loop time of 34.221 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.525 ns/day, 9.506 hours/ns, 29.222 timesteps/s
26.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.628     | 33.628     | 33.628     |   0.0 | 98.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20445    | 0.20445    | 0.20445    |   0.0 |  0.60
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.29594    | 0.29594    | 0.29594    |   0.0 |  0.86
Other   |            | 0.09285    |            |       |  0.27

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5442 ave 5442 max 5442 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    137113 ave 137113 max 137113 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137113
Ave neighs/atom = 68.5565
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 = 311.192855182857, Press = 26.0051650800565
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8040.4201   -8040.4201   -8127.6623   -8127.6623    337.63638    337.63638    23629.431    23629.431   -1848.5981   -1848.5981 
    8000   -8041.2238   -8041.2238   -8123.6878   -8123.6878    319.14406    319.14406    23551.293    23551.293    4862.1299    4862.1299 
Loop time of 34.0419 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.538 ns/day, 9.456 hours/ns, 29.376 timesteps/s
26.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.463     | 33.463     | 33.463     |   0.0 | 98.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08521    | 0.08521    | 0.08521    |   0.0 |  0.25
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.48011    | 0.48011    | 0.48011    |   0.0 |  1.41
Other   |            | 0.01335    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5456 ave 5456 max 5456 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    136867 ave 136867 max 136867 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 136867
Ave neighs/atom = 68.4335
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 = 311.643735699094, Press = 3.8993960289913
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8041.2238   -8041.2238   -8123.6878   -8123.6878    319.14406    319.14406    23551.293    23551.293    4862.1299    4862.1299 
    9000   -8037.2537   -8037.2537   -8119.5824   -8119.5824     318.6205     318.6205    23641.733    23641.733   -2934.5491   -2934.5491 
Loop time of 37.2159 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.322 ns/day, 10.338 hours/ns, 26.870 timesteps/s
24.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.593     | 36.593     | 36.593     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066369   | 0.066369   | 0.066369   |   0.0 |  0.18
Output  | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 |   0.0 |  0.00
Modify  | 0.49281    | 0.49281    | 0.49281    |   0.0 |  1.32
Other   |            | 0.06364    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5451 ave 5451 max 5451 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    137326 ave 137326 max 137326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137326
Ave neighs/atom = 68.663
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 = 312.037048902407, Press = -13.2642392581801
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8037.2537   -8037.2537   -8119.5824   -8119.5824     318.6205     318.6205    23641.733    23641.733   -2934.5491   -2934.5491 
   10000   -8041.1221   -8041.1221   -8117.8861   -8117.8861    297.08446    297.08446    23609.412    23609.412   -325.49071   -325.49071 
Loop time of 37.5042 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.304 ns/day, 10.418 hours/ns, 26.664 timesteps/s
24.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.853     | 36.853     | 36.853     |   0.0 | 98.26
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17654    | 0.17654    | 0.17654    |   0.0 |  0.47
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.391      | 0.391      | 0.391      |   0.0 |  1.04
Other   |            | 0.08353    |            |       |  0.22

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5440 ave 5440 max 5440 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    137046 ave 137046 max 137046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137046
Ave neighs/atom = 68.523
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 = 312.82490719032, Press = 6.46514153776302
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8041.1221   -8041.1221   -8117.8861   -8117.8861    297.08446    297.08446    23609.412    23609.412   -325.49071   -325.49071 
   11000   -8039.4741   -8039.4741   -8125.6466   -8125.6466    333.49617    333.49617    23600.713    23600.713    870.32061    870.32061 
Loop time of 36.9443 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.339 ns/day, 10.262 hours/ns, 27.068 timesteps/s
24.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 36.291     | 36.291     | 36.291     |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095813   | 0.095813   | 0.095813   |   0.0 |  0.26
Output  | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 |   0.0 |  0.00
Modify  | 0.51338    | 0.51338    | 0.51338    |   0.0 |  1.39
Other   |            | 0.04373    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5445 ave 5445 max 5445 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    137294 ave 137294 max 137294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137294
Ave neighs/atom = 68.647
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 = 312.781185355214, Press = 2.39951457375369
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8039.4741   -8039.4741   -8125.6466   -8125.6466    333.49617    333.49617    23600.713    23600.713    870.32061    870.32061 
   12000   -8043.6836   -8043.6836   -8120.8636   -8120.8636    298.69478    298.69478    23608.879    23608.879   -455.38715   -455.38715 
Loop time of 35.1465 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.458 ns/day, 9.763 hours/ns, 28.452 timesteps/s
25.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.692     | 34.692     | 34.692     |   0.0 | 98.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13582    | 0.13582    | 0.13582    |   0.0 |  0.39
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.27461    | 0.27461    | 0.27461    |   0.0 |  0.78
Other   |            | 0.0444     |            |       |  0.13

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5455 ave 5455 max 5455 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    137059 ave 137059 max 137059 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137059
Ave neighs/atom = 68.5295
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 = 312.387543868607, Press = -3.23523060389986
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8043.6836   -8043.6836   -8120.8636   -8120.8636    298.69478    298.69478    23608.879    23608.879   -455.38715   -455.38715 
   13000   -8038.7787   -8038.7787   -8119.8184   -8119.8184    313.63208    313.63208    23630.583    23630.583   -2028.5884   -2028.5884 
Loop time of 34.46 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.507 ns/day, 9.572 hours/ns, 29.019 timesteps/s
26.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.97      | 33.97      | 33.97      |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13615    | 0.13615    | 0.13615    |   0.0 |  0.40
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.34089    | 0.34089    | 0.34089    |   0.0 |  0.99
Other   |            | 0.01293    |            |       |  0.04

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5432 ave 5432 max 5432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    137202 ave 137202 max 137202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137202
Ave neighs/atom = 68.601
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 = 312.401498868409, Press = 5.08226538126404
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8038.7787   -8038.7787   -8119.8184   -8119.8184    313.63208    313.63208    23630.583    23630.583   -2028.5884   -2028.5884 
   14000   -8037.8301   -8037.8301    -8116.744    -8116.744     305.4049     305.4049    23567.052    23567.052    3754.8305    3754.8305 
Loop time of 36.2147 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.386 ns/day, 10.060 hours/ns, 27.613 timesteps/s
24.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.685     | 35.685     | 35.685     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1861     | 0.1861     | 0.1861     |   0.0 |  0.51
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.2109     | 0.2109     | 0.2109     |   0.0 |  0.58
Other   |            | 0.1331     |            |       |  0.37

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5452 ave 5452 max 5452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    137132 ave 137132 max 137132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137132
Ave neighs/atom = 68.566
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 = 312.459733466544, Press = 2.73738706437657
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8037.8301   -8037.8301    -8116.744    -8116.744     305.4049     305.4049    23567.052    23567.052    3754.8305    3754.8305 
   15000   -8040.6137   -8040.6137   -8121.4026   -8121.4026    312.66143    312.66143    23634.744    23634.744   -2407.6483   -2407.6483 
Loop time of 37.5301 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.302 ns/day, 10.425 hours/ns, 26.645 timesteps/s
24.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.116     | 37.116     | 37.116     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17578    | 0.17578    | 0.17578    |   0.0 |  0.47
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.22514    | 0.22514    | 0.22514    |   0.0 |  0.60
Other   |            | 0.01311    |            |       |  0.03

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5453 ave 5453 max 5453 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    137436 ave 137436 max 137436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137436
Ave neighs/atom = 68.718
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 = 312.718937186504, Press = -6.1282752965124
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8040.6137   -8040.6137   -8121.4026   -8121.4026    312.66143    312.66143    23634.744    23634.744   -2407.6483   -2407.6483 
   16000   -8035.2754   -8035.2754   -8118.3681   -8118.3681    321.57721    321.57721    23610.373    23610.373    127.49556    127.49556 
Loop time of 33.4521 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.583 ns/day, 9.292 hours/ns, 29.893 timesteps/s
26.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.048     | 33.048     | 33.048     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.064596   | 0.064596   | 0.064596   |   0.0 |  0.19
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.27274    | 0.27274    | 0.27274    |   0.0 |  0.82
Other   |            | 0.06666    |            |       |  0.20

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5419 ave 5419 max 5419 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    137078 ave 137078 max 137078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137078
Ave neighs/atom = 68.539
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 = 312.868612969287, Press = 3.23448071693615
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8035.2754   -8035.2754   -8118.3681   -8118.3681    321.57721    321.57721    23610.373    23610.373    127.49556    127.49556 
   17000   -8040.1662   -8040.1662   -8122.6843   -8122.6843    319.35326    319.35326    23606.917    23606.917    108.29656    108.29656 
Loop time of 33.2699 on 1 procs for 1000 steps with 2000 atoms

Performance: 2.597 ns/day, 9.242 hours/ns, 30.057 timesteps/s
26.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.872     | 32.872     | 32.872     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11281    | 0.11281    | 0.11281    |   0.0 |  0.34
Output  | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 |   0.0 |  0.00
Modify  | 0.22667    | 0.22667    | 0.22667    |   0.0 |  0.68
Other   |            | 0.05805    |            |       |  0.17

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5443 ave 5443 max 5443 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    137174 ave 137174 max 137174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 137174
Ave neighs/atom = 68.587
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
23608.5438298263

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0