# 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 2.850243076682091*${_u_distance}
variable latticeconst_converted equal 2.850243076682091*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.85024307668209
Lattice spacing in x,y,z = 2.8502431 2.8502431 2.8502431
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.502431 28.502431 28.502431)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.502431 28.502431 28.502431)
  create_atoms CPU = 0.004 seconds

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions Fe
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_MahataMukhopadhyayAsleZaeem_2022_AlFe__MO_304347095149_000
pair_coeff * * Fe
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23155.0486762528    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23155.0486762528/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23155.0486762528/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23155.0486762528/(1*1*${_u_distance})
variable      V0_metal equal 23155.0486762528/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23155.0486762528*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23155.0486762528 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_304347095149_000#item-citation

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8494.5948   -8494.5948   -8580.6777   -8580.6777       333.15       333.15    23155.049    23155.049    3970.9123    3970.9123 
    1000   -8404.6173   -8404.6173   -8491.0995   -8491.0995    334.69475    334.69475    23447.853    23447.853   -2863.3457   -2863.3457 
Loop time of 254.338 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.340 ns/day, 70.650 hours/ns, 3.932 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 253.76     | 253.76     | 253.76     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10603    | 0.10603    | 0.10603    |   0.0 |  0.04
Output  | 0.00020531 | 0.00020531 | 0.00020531 |   0.0 |  0.00
Modify  | 0.40989    | 0.40989    | 0.40989    |   0.0 |  0.16
Other   |            | 0.06557    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      128000.0 ave      128000 max      128000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 128000
Ave neighs/atom = 64.000000
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
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8404.6173   -8404.6173   -8491.0995   -8491.0995    334.69475    334.69475    23447.853    23447.853   -2863.3457   -2863.3457 
    2000   -8404.5841   -8404.5841   -8489.4572   -8489.4572    328.46797    328.46797     23391.46     23391.46    1181.9857    1181.9857 
Loop time of 232.455 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.372 ns/day, 64.571 hours/ns, 4.302 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 231.94     | 231.94     | 231.94     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098532   | 0.098532   | 0.098532   |   0.0 |  0.04
Output  | 0.00023458 | 0.00023458 | 0.00023458 |   0.0 |  0.00
Modify  | 0.35535    | 0.35535    | 0.35535    |   0.0 |  0.15
Other   |            | 0.06115    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      132566.0 ave      132566 max      132566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132566
Ave neighs/atom = 66.283000
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
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8404.5841   -8404.5841   -8489.4572   -8489.4572    328.46797    328.46797     23391.46     23391.46    1181.9857    1181.9857 
    3000   -8405.7096   -8405.7096   -8493.7505   -8493.7505    340.72725    340.72725    23402.882    23402.882   -13.091497   -13.091497 
Loop time of 223.078 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.387 ns/day, 61.966 hours/ns, 4.483 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 222.59     | 222.59     | 222.59     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09583    | 0.09583    | 0.09583    |   0.0 |  0.04
Output  | 0.00019263 | 0.00019263 | 0.00019263 |   0.0 |  0.00
Modify  | 0.33422    | 0.33422    | 0.33422    |   0.0 |  0.15
Other   |            | 0.05964    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      132880.0 ave      132880 max      132880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132880
Ave neighs/atom = 66.440000
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
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8405.7096   -8405.7096   -8493.7505   -8493.7505    340.72725    340.72725    23402.882    23402.882   -13.091497   -13.091497 
    4000   -8403.9396   -8403.9396   -8490.2418   -8490.2418    333.99844    333.99844    23427.975    23427.975   -1204.3938   -1204.3938 
Loop time of 245.742 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.352 ns/day, 68.262 hours/ns, 4.069 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 245.19     | 245.19     | 245.19     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10296    | 0.10296    | 0.10296    |   0.0 |  0.04
Output  | 0.0001913  | 0.0001913  | 0.0001913  |   0.0 |  0.00
Modify  | 0.38561    | 0.38561    | 0.38561    |   0.0 |  0.16
Other   |            | 0.0638     |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      131992.0 ave      131992 max      131992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131992
Ave neighs/atom = 65.996000
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
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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8403.9396   -8403.9396   -8490.2418   -8490.2418    333.99844    333.99844    23427.975    23427.975   -1204.3938   -1204.3938 
    5000   -8406.5248   -8406.5248   -8492.1663   -8492.1663    331.44137    331.44137    23382.399    23382.399     1661.027     1661.027 
Loop time of 258.755 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.334 ns/day, 71.876 hours/ns, 3.865 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.16     | 258.16     | 258.16     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10833    | 0.10833    | 0.10833    |   0.0 |  0.04
Output  | 0.00015384 | 0.00015384 | 0.00015384 |   0.0 |  0.00
Modify  | 0.42039    | 0.42039    | 0.42039    |   0.0 |  0.16
Other   |            | 0.06569    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      132178.0 ave      132178 max      132178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132178
Ave neighs/atom = 66.089000
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 = 331.437942199528, Press = -455.056477565087
next a
jump SELF 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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8406.5248   -8406.5248   -8492.1663   -8492.1663    331.44137    331.44137    23382.399    23382.399     1661.027     1661.027 
    6000     -8404.84     -8404.84   -8490.3908   -8490.3908    331.09042    331.09042    23427.284    23427.284   -1228.9822   -1228.9822 
Loop time of 260.616 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.332 ns/day, 72.393 hours/ns, 3.837 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 260        | 260        | 260        |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10764    | 0.10764    | 0.10764    |   0.0 |  0.04
Output  | 0.00015491 | 0.00015491 | 0.00015491 |   0.0 |  0.00
Modify  | 0.43887    | 0.43887    | 0.43887    |   0.0 |  0.17
Other   |            | 0.06576    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      132652.0 ave      132652 max      132652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132652
Ave neighs/atom = 66.326000
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 = 332.320990600758, Press = -50.3707354853384
next a
jump SELF 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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000     -8404.84     -8404.84   -8490.3908   -8490.3908    331.09042    331.09042    23427.284    23427.284   -1228.9822   -1228.9822 
    7000   -8405.5054   -8405.5054   -8492.1812   -8492.1812    335.44418    335.44418    23394.454    23394.454    918.25869    918.25869 
Loop time of 241.036 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.358 ns/day, 66.954 hours/ns, 4.149 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.48     | 240.48     | 240.48     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10182    | 0.10182    | 0.10182    |   0.0 |  0.04
Output  | 0.00015479 | 0.00015479 | 0.00015479 |   0.0 |  0.00
Modify  | 0.39181    | 0.39181    | 0.39181    |   0.0 |  0.16
Other   |            | 0.06179    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      132490.0 ave      132490 max      132490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132490
Ave neighs/atom = 66.245000
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 = 332.347020196721, Press = -2.55451260529746
next a
jump SELF 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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8405.5054   -8405.5054   -8492.1812   -8492.1812    335.44418    335.44418    23394.454    23394.454    918.25869    918.25869 
    8000   -8406.3029   -8406.3029   -8490.1164   -8490.1164    324.36719    324.36719     23421.97     23421.97   -953.62419   -953.62419 
Loop time of 230.947 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.374 ns/day, 64.152 hours/ns, 4.330 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 230.42     | 230.42     | 230.42     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098394   | 0.098394   | 0.098394   |   0.0 |  0.04
Output  | 0.00015397 | 0.00015397 | 0.00015397 |   0.0 |  0.00
Modify  | 0.37092    | 0.37092    | 0.37092    |   0.0 |  0.16
Other   |            | 0.05992    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      132190.0 ave      132190 max      132190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132190
Ave neighs/atom = 66.095000
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 = 333.513695962737, Press = -39.9337210131754
next a
jump SELF 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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -8406.3029   -8406.3029   -8490.1164   -8490.1164    324.36719    324.36719     23421.97     23421.97   -953.62419   -953.62419 
    9000   -8403.7009   -8403.7009   -8491.0336   -8491.0336    337.98641    337.98641    23411.325    23411.325   -186.36487   -186.36487 
Loop time of 257.781 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.335 ns/day, 71.606 hours/ns, 3.879 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 257.17     | 257.17     | 257.17     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10874    | 0.10874    | 0.10874    |   0.0 |  0.04
Output  | 0.00015598 | 0.00015598 | 0.00015598 |   0.0 |  0.00
Modify  | 0.43947    | 0.43947    | 0.43947    |   0.0 |  0.17
Other   |            | 0.06531    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      132386.0 ave      132386 max      132386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132386
Ave neighs/atom = 66.193000
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 = 333.636029052273, Press = 20.412459358751
next a
jump SELF 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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8403.7009   -8403.7009   -8491.0336   -8491.0336    337.98641    337.98641    23411.325    23411.325   -186.36487   -186.36487 
   10000   -8407.3089   -8407.3089   -8494.3883   -8494.3883    337.00593    337.00593    23382.139    23382.139    1334.9312    1334.9312 
Loop time of 258.894 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.334 ns/day, 71.915 hours/ns, 3.863 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.28     | 258.28     | 258.28     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10988    | 0.10988    | 0.10988    |   0.0 |  0.04
Output  | 0.00015438 | 0.00015438 | 0.00015438 |   0.0 |  0.00
Modify  | 0.44101    | 0.44101    | 0.44101    |   0.0 |  0.17
Other   |            | 0.06633    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      132360.0 ave      132360 max      132360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132360
Ave neighs/atom = 66.180000
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 = 333.82062094722, Press = -18.616339237558
next a
jump SELF 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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8407.3089   -8407.3089   -8494.3883   -8494.3883    337.00593    337.00593    23382.139    23382.139    1334.9312    1334.9312 
   11000   -8402.6494   -8402.6494   -8490.1376   -8490.1376    338.58844    338.58844    23438.631    23438.631   -2076.1579   -2076.1579 
Loop time of 258.076 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.335 ns/day, 71.688 hours/ns, 3.875 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 257.47     | 257.47     | 257.47     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10864    | 0.10864    | 0.10864    |   0.0 |  0.04
Output  | 0.00015509 | 0.00015509 | 0.00015509 |   0.0 |  0.00
Modify  | 0.43666    | 0.43666    | 0.43666    |   0.0 |  0.17
Other   |            | 0.06567    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      132278.0 ave      132278 max      132278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132278
Ave neighs/atom = 66.139000
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 = 333.904590084203, Press = -3.16109686383526
next a
jump SELF 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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8402.6494   -8402.6494   -8490.1376   -8490.1376    338.58844    338.58844    23438.631    23438.631   -2076.1579   -2076.1579 
   12000   -8404.7108   -8404.7108   -8491.4114   -8491.4114    335.54022    335.54022    23380.672    23380.672    1883.3449    1883.3449 
Loop time of 259.341 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.333 ns/day, 72.039 hours/ns, 3.856 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.73     | 258.73     | 258.73     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10884    | 0.10884    | 0.10884    |   0.0 |  0.04
Output  | 0.00021535 | 0.00021535 | 0.00021535 |   0.0 |  0.00
Modify  | 0.43677    | 0.43677    | 0.43677    |   0.0 |  0.17
Other   |            | 0.06675    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      132150.0 ave      132150 max      132150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132150
Ave neighs/atom = 66.075000
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 = 333.833024440618, Press = -3.0066654403274
next a
jump SELF 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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8404.7108   -8404.7108   -8491.4114   -8491.4114    335.54022    335.54022    23380.672    23380.672    1883.3449    1883.3449 
   13000   -8404.6873   -8404.6873   -8491.0024   -8491.0024    334.04832    334.04832    23428.267    23428.267   -1462.7832   -1462.7832 
Loop time of 258.831 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.334 ns/day, 71.898 hours/ns, 3.864 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.22     | 258.22     | 258.22     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10878    | 0.10878    | 0.10878    |   0.0 |  0.04
Output  | 0.00015312 | 0.00015312 | 0.00015312 |   0.0 |  0.00
Modify  | 0.43735    | 0.43735    | 0.43735    |   0.0 |  0.17
Other   |            | 0.06642    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      132488.0 ave      132488 max      132488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132488
Ave neighs/atom = 66.244000
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 = 333.68840049146, Press = -10.4031223678281
next a
jump SELF 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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8404.6873   -8404.6873   -8491.0024   -8491.0024    334.04832    334.04832    23428.267    23428.267   -1462.7832   -1462.7832 
   14000    -8403.058    -8403.058   -8492.1694   -8492.1694    344.87063    344.87063    23405.922    23405.922   -16.696628   -16.696628 
Loop time of 254.899 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.339 ns/day, 70.805 hours/ns, 3.923 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 254.3      | 254.3      | 254.3      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10732    | 0.10732    | 0.10732    |   0.0 |  0.04
Output  | 0.00015139 | 0.00015139 | 0.00015139 |   0.0 |  0.00
Modify  | 0.4313     | 0.4313     | 0.4313     |   0.0 |  0.17
Other   |            | 0.06514    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      132278.0 ave      132278 max      132278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132278
Ave neighs/atom = 66.139000
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 = 333.955771556021, Press = 4.49833874831951
next a
jump SELF 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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -8403.058    -8403.058   -8492.1694   -8492.1694    344.87063    344.87063    23405.922    23405.922   -16.696628   -16.696628 
   15000   -8405.2649   -8405.2649   -8492.5372   -8492.5372    337.75271    337.75271    23377.718    23377.718    1914.9142    1914.9142 
Loop time of 235.516 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.367 ns/day, 65.421 hours/ns, 4.246 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 234.97     | 234.97     | 234.97     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10012    | 0.10012    | 0.10012    |   0.0 |  0.04
Output  | 0.0004628  | 0.0004628  | 0.0004628  |   0.0 |  0.00
Modify  | 0.38468    | 0.38468    | 0.38468    |   0.0 |  0.16
Other   |            | 0.06126    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      132558.0 ave      132558 max      132558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132558
Ave neighs/atom = 66.279000
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 = 333.911759728183, Press = -10.6851646564899
next a
jump SELF 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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8405.2649   -8405.2649   -8492.5372   -8492.5372    337.75271    337.75271    23377.718    23377.718    1914.9142    1914.9142 
   16000   -8406.7717   -8406.7717   -8491.9459   -8491.9459    329.63292    329.63292    23463.489    23463.489   -4117.5241   -4117.5241 
Loop time of 223.545 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.386 ns/day, 62.096 hours/ns, 4.473 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 223.04     | 223.04     | 223.04     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095058   | 0.095058   | 0.095058   |   0.0 |  0.04
Output  | 0.00015636 | 0.00015636 | 0.00015636 |   0.0 |  0.00
Modify  | 0.35374    | 0.35374    | 0.35374    |   0.0 |  0.16
Other   |            | 0.05903    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      132428.0 ave      132428 max      132428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132428
Ave neighs/atom = 66.214000
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 = 333.878810054114, Press = 0.320685879356866
next a
jump SELF 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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8406.7717   -8406.7717   -8491.9459   -8491.9459    329.63292    329.63292    23463.489    23463.489   -4117.5241   -4117.5241 
   17000   -8404.0756   -8404.0756   -8490.5801   -8490.5801    334.78139    334.78139    23382.746    23382.746     1827.485     1827.485 
Loop time of 223.419 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.387 ns/day, 62.061 hours/ns, 4.476 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 222.91     | 222.91     | 222.91     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095665   | 0.095665   | 0.095665   |   0.0 |  0.04
Output  | 0.00019    | 0.00019    | 0.00019    |   0.0 |  0.00
Modify  | 0.35415    | 0.35415    | 0.35415    |   0.0 |  0.16
Other   |            | 0.05893    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      131850.0 ave      131850 max      131850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131850
Ave neighs/atom = 65.925000
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 = 333.668698049916, Press = -0.0313233436046957
next a
jump SELF 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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8404.0756   -8404.0756   -8490.5801   -8490.5801    334.78139    334.78139    23382.746    23382.746     1827.485     1827.485 
   18000   -8408.1396   -8408.1396   -8493.5994   -8493.5994     330.7382     330.7382    23417.522    23417.522   -1134.6852   -1134.6852 
Loop time of 224.3 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.385 ns/day, 62.306 hours/ns, 4.458 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 223.79     | 223.79     | 223.79     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.095841   | 0.095841   | 0.095841   |   0.0 |  0.04
Output  | 0.00015527 | 0.00015527 | 0.00015527 |   0.0 |  0.00
Modify  | 0.35582    | 0.35582    | 0.35582    |   0.0 |  0.16
Other   |            | 0.05924    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      132696.0 ave      132696 max      132696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132696
Ave neighs/atom = 66.348000
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 = 333.470481084669, Press = -5.10490372705379
next a
jump SELF 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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8408.1396   -8408.1396   -8493.5994   -8493.5994     330.7382     330.7382    23417.522    23417.522   -1134.6852   -1134.6852 
   19000   -8403.3728   -8403.3728   -8489.1635   -8489.1635    332.01895    332.01895    23405.315    23405.315    280.11225    280.11225 
Loop time of 234.442 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.369 ns/day, 65.123 hours/ns, 4.265 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 233.9      | 233.9      | 233.9      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098924   | 0.098924   | 0.098924   |   0.0 |  0.04
Output  | 0.00025546 | 0.00025546 | 0.00025546 |   0.0 |  0.00
Modify  | 0.38001    | 0.38001    | 0.38001    |   0.0 |  0.16
Other   |            | 0.06172    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      132120.0 ave      132120 max      132120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132120
Ave neighs/atom = 66.060000
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 = 333.408178991833, Press = 0.370088302259629
next a
jump SELF 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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8403.3728   -8403.3728   -8489.1635   -8489.1635    332.01895    332.01895    23405.315    23405.315    280.11225    280.11225 
   20000   -8406.8892   -8406.8892   -8492.8823   -8492.8823     332.8024     332.8024    23389.444    23389.444    1034.5191    1034.5191 
Loop time of 259.213 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.333 ns/day, 72.004 hours/ns, 3.858 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.6      | 258.6      | 258.6      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10784    | 0.10784    | 0.10784    |   0.0 |  0.04
Output  | 0.00015472 | 0.00015472 | 0.00015472 |   0.0 |  0.00
Modify  | 0.43737    | 0.43737    | 0.43737    |   0.0 |  0.17
Other   |            | 0.06592    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      132496.0 ave      132496 max      132496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132496
Ave neighs/atom = 66.248000
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 = 333.25567166087, Press = -6.34450103602394
next a
jump SELF 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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8406.8892   -8406.8892   -8492.8823   -8492.8823     332.8024     332.8024    23389.444    23389.444    1034.5191    1034.5191 
   21000   -8404.5481   -8404.5481    -8491.612    -8491.612    336.94621    336.94621    23452.984    23452.984   -3244.1706   -3244.1706 
Loop time of 252.063 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.343 ns/day, 70.017 hours/ns, 3.967 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 251.47     | 251.47     | 251.47     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10596    | 0.10596    | 0.10596    |   0.0 |  0.04
Output  | 0.00021606 | 0.00021606 | 0.00021606 |   0.0 |  0.00
Modify  | 0.42427    | 0.42427    | 0.42427    |   0.0 |  0.17
Other   |            | 0.06502    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      132398.0 ave      132398 max      132398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132398
Ave neighs/atom = 66.199000
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 = 333.317029825692, Press = 2.25928643158353
next a
jump SELF 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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8404.5481   -8404.5481    -8491.612    -8491.612    336.94621    336.94621    23452.984    23452.984   -3244.1706   -3244.1706 
   22000   -8400.4081   -8400.4081   -8489.7998   -8489.7998    345.95513    345.95513    23378.529    23378.529    2306.3155    2306.3155 
Loop time of 258.546 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.334 ns/day, 71.818 hours/ns, 3.868 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 257.93     | 257.93     | 257.93     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10785    | 0.10785    | 0.10785    |   0.0 |  0.04
Output  | 0.00015339 | 0.00015339 | 0.00015339 |   0.0 |  0.00
Modify  | 0.43909    | 0.43909    | 0.43909    |   0.0 |  0.17
Other   |            | 0.06636    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      131940.0 ave      131940 max      131940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 131940
Ave neighs/atom = 65.970000
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 = 333.303714838126, Press = -2.94232423519834
next a
jump SELF 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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8400.4081   -8400.4081   -8489.7998   -8489.7998    345.95513    345.95513    23378.529    23378.529    2306.3155    2306.3155 
   23000    -8406.148    -8406.148   -8489.4467   -8489.4467    322.37457    322.37457    23434.792    23434.792   -1871.5192   -1871.5192 
Loop time of 258.493 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.334 ns/day, 71.804 hours/ns, 3.869 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 257.88     | 257.88     | 257.88     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10823    | 0.10823    | 0.10823    |   0.0 |  0.04
Output  | 0.00015422 | 0.00015422 | 0.00015422 |   0.0 |  0.00
Modify  | 0.4381     | 0.4381     | 0.4381     |   0.0 |  0.17
Other   |            | 0.06527    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      132586.0 ave      132586 max      132586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132586
Ave neighs/atom = 66.293000
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 = 333.428386288854, Press = -2.0558943551939
next a
jump SELF 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) = 3.755 | 3.755 | 3.755 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -8406.148    -8406.148   -8489.4467   -8489.4467    322.37457    322.37457    23434.792    23434.792   -1871.5192   -1871.5192 
   24000   -8407.0598   -8407.0598   -8492.2718   -8492.2718    329.77946    329.77946    23375.295    23375.295    2006.7812    2006.7812 
Loop time of 258.361 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.334 ns/day, 71.767 hours/ns, 3.871 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 257.75     | 257.75     | 257.75     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10801    | 0.10801    | 0.10801    |   0.0 |  0.04
Output  | 0.00019728 | 0.00019728 | 0.00019728 |   0.0 |  0.00
Modify  | 0.43595    | 0.43595    | 0.43595    |   0.0 |  0.17
Other   |            | 0.06624    |            |       |  0.03

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4119.00 ave        4119 max        4119 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      132332.0 ave      132332 max      132332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 132332
Ave neighs/atom = 66.166000
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
23407.5944868637

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0