# 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 3.0398999601602563*${_u_distance}
variable latticeconst_converted equal 3.0398999601602563*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.03989996016026
Lattice spacing in x,y,z = 3.0399 3.0399 3.0399
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (30.399 30.399 30.399)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.00028491 secs

variable mass_converted equal 50.9415*${_u_mass}
variable mass_converted equal 50.9415*1

# specify which KIM Model to use
pair_style    kim EAM_MagneticCubic_DerletNguyenDudarev_2007_V__MO_683890323730_002
WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089)
pair_coeff    * * V
mass          1 ${mass_converted}
mass          1 50.9415

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 28091.6905067229    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 28091.6905067229/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 28091.6905067229/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 28091.6905067229/(1*1*${_u_distance})
variable      V0_metal equal 28091.6905067229/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 28091.6905067229*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 28091.6905067229 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 6.1
  ghost atom cutoff = 6.1
  binsize = 3.05, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.1
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -10549.421   -10549.421       -10620       -10620       273.15       273.15    28091.691    28091.691    2683.6243    2683.6243 
    1000   -10488.583   -10488.583   -10560.005   -10560.005    276.40994    276.40994    28117.689    28117.689    3585.9221    3585.9221 
Loop time of 8.90715 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.700 ns/day, 2.474 hours/ns, 112.269 timesteps/s
33.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.5888     | 8.5888     | 8.5888     |   0.0 | 96.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10452    | 0.10452    | 0.10452    |   0.0 |  1.17
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.20278    | 0.20278    | 0.20278    |   0.0 |  2.28
Other   |            | 0.01105    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    4119 ave 4119 max 4119 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:  128000 ave 128000 max 128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64
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) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -10488.583   -10488.583   -10560.005   -10560.005    276.40994    276.40994    28117.689    28117.689    3585.9221    3585.9221 
    2000    -10481.78    -10481.78   -10555.088   -10555.088    283.70916    283.70916    28183.652    28183.652     -1859.78     -1859.78 
Loop time of 8.98161 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.620 ns/day, 2.495 hours/ns, 111.339 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.5323     | 8.5323     | 8.5323     |   0.0 | 95.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10243    | 0.10243    | 0.10243    |   0.0 |  1.14
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.33604    | 0.33604    | 0.33604    |   0.0 |  3.74
Other   |            | 0.0108     |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3646 ave 3646 max 3646 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:  123170 ave 123170 max 123170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 123170
Ave neighs/atom = 61.585
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) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -10481.78    -10481.78   -10555.088   -10555.088    283.70916    283.70916    28183.652    28183.652     -1859.78     -1859.78 
    3000    -10487.71    -10487.71    -10555.67    -10555.67    263.00938    263.00938    28167.085    28167.085   -1006.8247   -1006.8247 
Loop time of 9.18362 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.408 ns/day, 2.551 hours/ns, 108.890 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8871     | 8.8871     | 8.8871     |   0.0 | 96.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08168    | 0.08168    | 0.08168    |   0.0 |  0.89
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.20425    | 0.20425    | 0.20425    |   0.0 |  2.22
Other   |            | 0.01052    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3585 ave 3585 max 3585 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:  122654 ave 122654 max 122654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122654
Ave neighs/atom = 61.327
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) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -10487.71    -10487.71    -10555.67    -10555.67    263.00938    263.00938    28167.085    28167.085   -1006.8247   -1006.8247 
    4000   -10483.464   -10483.464   -10556.988   -10556.988    284.54577    284.54577    28125.885    28125.885    3209.9227    3209.9227 
Loop time of 9.14687 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.446 ns/day, 2.541 hours/ns, 109.327 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.7698     | 8.7698     | 8.7698     |   0.0 | 95.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061752   | 0.061752   | 0.061752   |   0.0 |  0.68
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.30467    | 0.30467    | 0.30467    |   0.0 |  3.33
Other   |            | 0.01059    |            |       |  0.12

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3620 ave 3620 max 3620 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:  122820 ave 122820 max 122820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122820
Ave neighs/atom = 61.41
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) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -10483.464   -10483.464   -10556.988   -10556.988    284.54577    284.54577    28125.885    28125.885    3209.9227    3209.9227 
    5000   -10483.161   -10483.161   -10553.222   -10553.222    271.14328    271.14328    28164.567    28164.567   -926.57156   -926.57156 
Loop time of 9.19843 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.393 ns/day, 2.555 hours/ns, 108.714 timesteps/s
33.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.7016     | 8.7016     | 8.7016     |   0.0 | 94.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082118   | 0.082118   | 0.082118   |   0.0 |  0.89
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.32385    | 0.32385    | 0.32385    |   0.0 |  3.52
Other   |            | 0.09079    |            |       |  0.99

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3641 ave 3641 max 3641 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:  123020 ave 123020 max 123020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 123020
Ave neighs/atom = 61.51
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 = 272.788952858911, Press = 255.846717877455
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -10483.161   -10483.161   -10553.222   -10553.222    271.14328    271.14328    28164.567    28164.567   -926.57156   -926.57156 
    6000   -10486.167   -10486.167   -10556.119   -10556.119    270.72265    270.72265    28142.843    28142.843    1667.4368    1667.4368 
Loop time of 9.16169 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.431 ns/day, 2.545 hours/ns, 109.150 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.8534     | 8.8534     | 8.8534     |   0.0 | 96.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021594   | 0.021594   | 0.021594   |   0.0 |  0.24
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.27616    | 0.27616    | 0.27616    |   0.0 |  3.01
Other   |            | 0.01049    |            |       |  0.11

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3609 ave 3609 max 3609 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:  122838 ave 122838 max 122838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122838
Ave neighs/atom = 61.419
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 = 274.353166127288, Press = 2.02194478335795
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -10486.167   -10486.167   -10556.119   -10556.119    270.72265    270.72265    28142.843    28142.843    1667.4368    1667.4368 
    7000   -10479.676   -10479.676    -10551.86    -10551.86    279.36063    279.36063     28140.56     28140.56    1398.9388    1398.9388 
Loop time of 9.21871 on 1 procs for 1000 steps with 2000 atoms

Performance: 9.372 ns/day, 2.561 hours/ns, 108.475 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.9045     | 8.9045     | 8.9045     |   0.0 | 96.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021617   | 0.021617   | 0.021617   |   0.0 |  0.23
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.22182    | 0.22182    | 0.22182    |   0.0 |  2.41
Other   |            | 0.07075    |            |       |  0.77

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3595 ave 3595 max 3595 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:  122928 ave 122928 max 122928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122928
Ave neighs/atom = 61.464
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 = 274.813362204576, Press = 6.77818513623683
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -10479.676   -10479.676    -10551.86    -10551.86    279.36063    279.36063     28140.56     28140.56    1398.9388    1398.9388 
    8000    -10486.23    -10486.23    -10556.41    -10556.41    271.60333    271.60333    28183.121    28183.121   -1672.5719   -1672.5719 
Loop time of 8.52624 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.133 ns/day, 2.368 hours/ns, 117.285 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 8.2647     | 8.2647     | 8.2647     |   0.0 | 96.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041916   | 0.041916   | 0.041916   |   0.0 |  0.49
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.15896    | 0.15896    | 0.15896    |   0.0 |  1.86
Other   |            | 0.06068    |            |       |  0.71

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3620 ave 3620 max 3620 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:  122884 ave 122884 max 122884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122884
Ave neighs/atom = 61.442
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 = 274.561501434544, Press = -9.48800873582495
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -10486.23    -10486.23    -10556.41    -10556.41    271.60333    271.60333    28183.121    28183.121   -1672.5719   -1672.5719 
    9000   -10488.175   -10488.175   -10557.005   -10557.005    266.37779    266.37779     28143.82     28143.82    1747.2597    1747.2597 
Loop time of 8.26794 on 1 procs for 1000 steps with 2000 atoms

Performance: 10.450 ns/day, 2.297 hours/ns, 120.949 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.8899     | 7.8899     | 7.8899     |   0.0 | 95.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.061679   | 0.061679   | 0.061679   |   0.0 |  0.75
Output  | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 |   0.0 |  0.00
Modify  | 0.247      | 0.247      | 0.247      |   0.0 |  2.99
Other   |            | 0.06936    |            |       |  0.84

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3573 ave 3573 max 3573 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:  122742 ave 122742 max 122742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122742
Ave neighs/atom = 61.371
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 = 274.121976963297, Press = -15.1921049857446
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -10488.175   -10488.175   -10557.005   -10557.005    266.37779    266.37779     28143.82     28143.82    1747.2597    1747.2597 
   10000   -10484.688   -10484.688   -10555.483   -10555.483    273.98431    273.98431    28161.585    28161.585    -522.9708    -522.9708 
Loop time of 9.69247 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.914 ns/day, 2.692 hours/ns, 103.173 timesteps/s
31.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.2841     | 9.2841     | 9.2841     |   0.0 | 95.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.031863   | 0.031863   | 0.031863   |   0.0 |  0.33
Output  | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 |   0.0 |  0.00
Modify  | 0.32358    | 0.32358    | 0.32358    |   0.0 |  3.34
Other   |            | 0.05296    |            |       |  0.55

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3602 ave 3602 max 3602 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:  123006 ave 123006 max 123006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 123006
Ave neighs/atom = 61.503
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 = 273.419810870564, Press = 5.01773564229151
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 3.754 | 3.754 | 3.754 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -10484.688   -10484.688   -10555.483   -10555.483    273.98431    273.98431    28161.585    28161.585    -522.9708    -522.9708 
   11000   -10487.506   -10487.506   -10555.636   -10555.636     263.6718     263.6718    28188.311    28188.311   -2401.5022   -2401.5022 
Loop time of 9.90831 on 1 procs for 1000 steps with 2000 atoms

Performance: 8.720 ns/day, 2.752 hours/ns, 100.925 timesteps/s
31.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 9.5963     | 9.5963     | 9.5963     |   0.0 | 96.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042695   | 0.042695   | 0.042695   |   0.0 |  0.43
Output  | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 |   0.0 |  0.00
Modify  | 0.21889    | 0.21889    | 0.21889    |   0.0 |  2.21
Other   |            | 0.05037    |            |       |  0.51

Nlocal:    2000 ave 2000 max 2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    3634 ave 3634 max 3634 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:  122890 ave 122890 max 122890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 122890
Ave neighs/atom = 61.445
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
28159.925077052

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0