# 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 3.620000123977662*${_u_distance}
variable latticeconst_converted equal 3.620000123977662*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.62000012397766
Lattice spacing in x,y,z = 3.6200001 3.6200001 3.6200001
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 (36.200001 36.200001 36.200001)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.200001 36.200001 36.200001)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu

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

kim interactions Cu
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000
pair_coeff * * Cu
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47437.9328739587    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9328739587/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9328739587/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9328739587/(1*1*${_u_distance})
variable      V0_metal equal 47437.9328739587/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47437.9328739587*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47437.9328739587 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

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_657255834688_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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -14018.805   -14018.805       -14160       -14160       273.15       273.15    47437.933    47437.933    3179.1104    3179.1104 
    1000   -13869.031   -13869.031    -14010.15    -14010.15    273.00461    273.00461    47975.831    47975.831    -169.1662    -169.1662 
Loop time of 29.1909 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.960 ns/day, 8.109 hours/ns, 34.257 timesteps/s
99.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.733     | 28.733     | 28.733     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074101   | 0.074101   | 0.074101   |   0.0 |  0.25
Output  | 0.00033741 | 0.00033741 | 0.00033741 |   0.0 |  0.00
Modify  | 0.32654    | 0.32654    | 0.32654    |   0.0 |  1.12
Other   |            | 0.05649    |            |       |  0.19

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      704000.0 ave      704000 max      704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176.00000
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13869.031   -13869.031    -14010.15    -14010.15    273.00461    273.00461    47975.831    47975.831    -169.1662    -169.1662 
    2000   -13879.357   -13879.357    -14020.84    -14020.84    273.70766    273.70766    47921.438    47921.438    107.24486    107.24486 
Loop time of 29.4738 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.931 ns/day, 8.187 hours/ns, 33.928 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    | 29.015     | 29.015     | 29.015     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071761   | 0.071761   | 0.071761   |   0.0 |  0.24
Output  | 0.00017082 | 0.00017082 | 0.00017082 |   0.0 |  0.00
Modify  | 0.32798    | 0.32798    | 0.32798    |   0.0 |  1.11
Other   |            | 0.05846    |            |       |  0.20

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      677108.0 ave      677108 max      677108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677108
Ave neighs/atom = 169.27700
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13879.357   -13879.357    -14020.84    -14020.84    273.70766    273.70766    47921.438    47921.438    107.24486    107.24486 
    3000   -13873.975   -13873.975   -14017.963   -14017.963    278.55545    278.55545    47907.704    47907.704    875.67637    875.67637 
Loop time of 30.4911 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.834 ns/day, 8.470 hours/ns, 32.797 timesteps/s
98.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.013     | 30.013     | 30.013     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074366   | 0.074366   | 0.074366   |   0.0 |  0.24
Output  | 0.00015406 | 0.00015406 | 0.00015406 |   0.0 |  0.00
Modify  | 0.34487    | 0.34487    | 0.34487    |   0.0 |  1.13
Other   |            | 0.05869    |            |       |  0.19

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      679146.0 ave      679146 max      679146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679146
Ave neighs/atom = 169.78650
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13873.975   -13873.975   -14017.963   -14017.963    278.55545    278.55545    47907.704    47907.704    875.67637    875.67637 
    4000   -13879.277   -13879.277   -14017.534   -14017.534    267.46709    267.46709     47966.45     47966.45   -815.89403   -815.89403 
Loop time of 30.0652 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.874 ns/day, 8.351 hours/ns, 33.261 timesteps/s
99.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.594     | 29.594     | 29.594     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074499   | 0.074499   | 0.074499   |   0.0 |  0.25
Output  | 0.00017127 | 0.00017127 | 0.00017127 |   0.0 |  0.00
Modify  | 0.33423    | 0.33423    | 0.33423    |   0.0 |  1.11
Other   |            | 0.06212    |            |       |  0.21

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      679484.0 ave      679484 max      679484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679484
Ave neighs/atom = 169.87100
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13879.277   -13879.277   -14017.534   -14017.534    267.46709    267.46709     47966.45     47966.45   -815.89403   -815.89403 
    5000   -13874.814   -13874.814   -14019.083   -14019.083    279.09848    279.09848    47960.501    47960.501   -677.54036   -677.54036 
Loop time of 30.5873 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.825 ns/day, 8.496 hours/ns, 32.693 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.076     | 30.076     | 30.076     |   0.0 | 98.33
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077233   | 0.077233   | 0.077233   |   0.0 |  0.25
Output  | 0.0003418  | 0.0003418  | 0.0003418  |   0.0 |  0.00
Modify  | 0.36774    | 0.36774    | 0.36774    |   0.0 |  1.20
Other   |            | 0.06593    |            |       |  0.22

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      678008.0 ave      678008 max      678008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 678008
Ave neighs/atom = 169.50200
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 = 275.987870945777, Press = 404.523712381954
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13874.814   -13874.814   -14019.083   -14019.083    279.09848    279.09848    47960.501    47960.501   -677.54036   -677.54036 
    6000   -13875.591   -13875.591   -14016.003   -14016.003    271.63667    271.63667    47892.703    47892.703    1556.3468    1556.3468 
Loop time of 30.0232 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.878 ns/day, 8.340 hours/ns, 33.308 timesteps/s
98.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.537     | 29.537     | 29.537     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.088035   | 0.088035   | 0.088035   |   0.0 |  0.29
Output  | 0.00013908 | 0.00013908 | 0.00013908 |   0.0 |  0.00
Modify  | 0.34454    | 0.34454    | 0.34454    |   0.0 |  1.15
Other   |            | 0.05314    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      678992.0 ave      678992 max      678992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 678992
Ave neighs/atom = 169.74800
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 = 272.748965435839, Press = 24.3737207973896
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13875.591   -13875.591   -14016.003   -14016.003    271.63667    271.63667    47892.703    47892.703    1556.3468    1556.3468 
    7000   -13878.944   -13878.944   -14020.643   -14020.643    274.12733    274.12733    47955.994    47955.994   -910.33249   -910.33249 
Loop time of 30.7266 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.812 ns/day, 8.535 hours/ns, 32.545 timesteps/s
98.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.224     | 30.224     | 30.224     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078647   | 0.078647   | 0.078647   |   0.0 |  0.26
Output  | 0.0001641  | 0.0001641  | 0.0001641  |   0.0 |  0.00
Modify  | 0.36097    | 0.36097    | 0.36097    |   0.0 |  1.17
Other   |            | 0.06321    |            |       |  0.21

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      679740.0 ave      679740 max      679740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679740
Ave neighs/atom = 169.93500
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 = 273.278134040322, Press = -5.02732063131876
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13878.944   -13878.944   -14020.643   -14020.643    274.12733    274.12733    47955.994    47955.994   -910.33249   -910.33249 
    8000   -13876.299   -13876.299    -14015.59    -14015.59    269.46764    269.46764    47986.588    47986.588   -1132.5363   -1132.5363 
Loop time of 30.2984 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.852 ns/day, 8.416 hours/ns, 33.005 timesteps/s
98.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.819     | 29.819     | 29.819     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073876   | 0.073876   | 0.073876   |   0.0 |  0.24
Output  | 0.00012164 | 0.00012164 | 0.00012164 |   0.0 |  0.00
Modify  | 0.34734    | 0.34734    | 0.34734    |   0.0 |  1.15
Other   |            | 0.05764    |            |       |  0.19

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      678888.0 ave      678888 max      678888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 678888
Ave neighs/atom = 169.72200
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 = 272.978790061355, Press = 28.8236309265422
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13876.299   -13876.299    -14015.59    -14015.59    269.46764    269.46764    47986.588    47986.588   -1132.5363   -1132.5363 
    9000    -13877.74    -13877.74    -14017.92    -14017.92    271.18749    271.18749    47883.165    47883.165    1529.2898    1529.2898 
Loop time of 30.3605 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.846 ns/day, 8.433 hours/ns, 32.938 timesteps/s
95.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.868     | 29.868     | 29.868     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070329   | 0.070329   | 0.070329   |   0.0 |  0.23
Output  | 0.00011786 | 0.00011786 | 0.00011786 |   0.0 |  0.00
Modify  | 0.36843    | 0.36843    | 0.36843    |   0.0 |  1.21
Other   |            | 0.0534     |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      677626.0 ave      677626 max      677626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677626
Ave neighs/atom = 169.40650
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 = 272.932826590613, Press = 8.66310578833936
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -13877.74    -13877.74    -14017.92    -14017.92    271.18749    271.18749    47883.165    47883.165    1529.2898    1529.2898 
   10000   -13876.639   -13876.639   -14018.797   -14018.797    275.01482    275.01482    47933.726    47933.726   -23.360579   -23.360579 
Loop time of 29.4885 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.930 ns/day, 8.191 hours/ns, 33.912 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.01      | 29.01      | 29.01      |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07207    | 0.07207    | 0.07207    |   0.0 |  0.24
Output  | 0.000116   | 0.000116   | 0.000116   |   0.0 |  0.00
Modify  | 0.34481    | 0.34481    | 0.34481    |   0.0 |  1.17
Other   |            | 0.06114    |            |       |  0.21

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      679670.0 ave      679670 max      679670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679670
Ave neighs/atom = 169.91750
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 = 273.057347429929, Press = 1.05379650159866
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13876.639   -13876.639   -14018.797   -14018.797    275.01482    275.01482    47933.726    47933.726   -23.360579   -23.360579 
   11000    -13879.98    -13879.98   -14016.805   -14016.805    264.69844    264.69844    47956.229    47956.229   -555.83774   -555.83774 
Loop time of 31.5039 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.743 ns/day, 8.751 hours/ns, 31.742 timesteps/s
97.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.997     | 30.997     | 30.997     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078056   | 0.078056   | 0.078056   |   0.0 |  0.25
Output  | 0.00011653 | 0.00011653 | 0.00011653 |   0.0 |  0.00
Modify  | 0.36401    | 0.36401    | 0.36401    |   0.0 |  1.16
Other   |            | 0.06508    |            |       |  0.21

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      679046.0 ave      679046 max      679046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679046
Ave neighs/atom = 169.76150
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 = 272.788393352899, Press = 5.13399318737394
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -13879.98    -13879.98   -14016.805   -14016.805    264.69844    264.69844    47956.229    47956.229   -555.83774   -555.83774 
   12000   -13874.836   -13874.836   -14016.622   -14016.622    274.29536    274.29536     47902.69     47902.69    1170.2531    1170.2531 
Loop time of 30.9038 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.796 ns/day, 8.584 hours/ns, 32.358 timesteps/s
97.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.407     | 30.407     | 30.407     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075381   | 0.075381   | 0.075381   |   0.0 |  0.24
Output  | 0.00012275 | 0.00012275 | 0.00012275 |   0.0 |  0.00
Modify  | 0.36246    | 0.36246    | 0.36246    |   0.0 |  1.17
Other   |            | 0.05851    |            |       |  0.19

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      678438.0 ave      678438 max      678438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 678438
Ave neighs/atom = 169.60950
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 = 272.742536378473, Press = 7.26788866395147
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13874.836   -13874.836   -14016.622   -14016.622    274.29536    274.29536     47902.69     47902.69    1170.2531    1170.2531 
   13000   -13879.386   -13879.386   -14019.454   -14019.454    270.97058    270.97058    47934.078    47934.078   -24.379876   -24.379876 
Loop time of 31.5204 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.741 ns/day, 8.756 hours/ns, 31.726 timesteps/s
95.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 31.002     | 31.002     | 31.002     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075735   | 0.075735   | 0.075735   |   0.0 |  0.24
Output  | 0.00012561 | 0.00012561 | 0.00012561 |   0.0 |  0.00
Modify  | 0.38445    | 0.38445    | 0.38445    |   0.0 |  1.22
Other   |            | 0.05781    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      679132.0 ave      679132 max      679132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679132
Ave neighs/atom = 169.78300
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 = 272.843509720392, Press = -1.04271308823021
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13879.386   -13879.386   -14019.454   -14019.454    270.97058    270.97058    47934.078    47934.078   -24.379876   -24.379876 
   14000   -13875.672   -13875.672   -14018.076   -14018.076     275.4887     275.4887    47967.428    47967.428   -791.59744   -791.59744 
Loop time of 30.6618 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.818 ns/day, 8.517 hours/ns, 32.614 timesteps/s
98.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 30.172     | 30.172     | 30.172     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077664   | 0.077664   | 0.077664   |   0.0 |  0.25
Output  | 0.00013688 | 0.00013688 | 0.00013688 |   0.0 |  0.00
Modify  | 0.35166    | 0.35166    | 0.35166    |   0.0 |  1.15
Other   |            | 0.06004    |            |       |  0.20

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      679500.0 ave      679500 max      679500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679500
Ave neighs/atom = 169.87500
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 = 273.020253220665, Press = 3.91260077824907
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13875.672   -13875.672   -14018.076   -14018.076     275.4887     275.4887    47967.428    47967.428   -791.59744   -791.59744 
   15000   -13875.237   -13875.237   -14017.424   -14017.424    275.07009    275.07009    47914.252    47914.252    735.90876    735.90876 
Loop time of 29.6041 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.919 ns/day, 8.223 hours/ns, 33.779 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.123     | 29.123     | 29.123     |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073095   | 0.073095   | 0.073095   |   0.0 |  0.25
Output  | 0.00012682 | 0.00012682 | 0.00012682 |   0.0 |  0.00
Modify  | 0.34457    | 0.34457    | 0.34457    |   0.0 |  1.16
Other   |            | 0.06313    |            |       |  0.21

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      678718.0 ave      678718 max      678718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 678718
Ave neighs/atom = 169.67950
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 = 273.111026406693, Press = 5.01271493169079
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13875.237   -13875.237   -14017.424   -14017.424    275.07009    275.07009    47914.252    47914.252    735.90876    735.90876 
   16000   -13880.325   -13880.325    -14019.15    -14019.15    268.56673    268.56673    47951.885    47951.885    -605.9909    -605.9909 
Loop time of 29.1862 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.960 ns/day, 8.107 hours/ns, 34.263 timesteps/s
99.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.738     | 28.738     | 28.738     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069068   | 0.069068   | 0.069068   |   0.0 |  0.24
Output  | 0.00012767 | 0.00012767 | 0.00012767 |   0.0 |  0.00
Modify  | 0.32731    | 0.32731    | 0.32731    |   0.0 |  1.12
Other   |            | 0.05204    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      679628.0 ave      679628 max      679628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679628
Ave neighs/atom = 169.90700
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 = 273.158076571588, Press = -1.84874203831924
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13880.325   -13880.325    -14019.15    -14019.15    268.56673    268.56673    47951.885    47951.885    -605.9909    -605.9909 
   17000   -13878.413   -13878.413   -14015.872   -14015.872    265.92471    265.92471    47989.357    47989.357   -1343.5558   -1343.5558 
Loop time of 28.7313 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.007 ns/day, 7.981 hours/ns, 34.805 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.287     | 28.287     | 28.287     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06834    | 0.06834    | 0.06834    |   0.0 |  0.24
Output  | 0.00010599 | 0.00010599 | 0.00010599 |   0.0 |  0.00
Modify  | 0.32303    | 0.32303    | 0.32303    |   0.0 |  1.12
Other   |            | 0.05283    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      679258.0 ave      679258 max      679258 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679258
Ave neighs/atom = 169.81450
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 = 273.180909209282, Press = 5.13981525648072
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13878.413   -13878.413   -14015.872   -14015.872    265.92471    265.92471    47989.357    47989.357   -1343.5558   -1343.5558 
   18000   -13873.949   -13873.949   -14018.366   -14018.366    279.38493    279.38493    47885.181    47885.181    1476.5198    1476.5198 
Loop time of 28.7806 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.002 ns/day, 7.995 hours/ns, 34.746 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.337     | 28.337     | 28.337     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068775   | 0.068775   | 0.068775   |   0.0 |  0.24
Output  | 8.5821e-05 | 8.5821e-05 | 8.5821e-05 |   0.0 |  0.00
Modify  | 0.3242     | 0.3242     | 0.3242     |   0.0 |  1.13
Other   |            | 0.05074    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      677570.0 ave      677570 max      677570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677570
Ave neighs/atom = 169.39250
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 = 273.207027001775, Press = 4.08624740820122
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13873.949   -13873.949   -14018.366   -14018.366    279.38493    279.38493    47885.181    47885.181    1476.5198    1476.5198 
   19000   -13881.139   -13881.139   -14020.883   -14020.883    270.34509    270.34509    47912.383    47912.383    289.16709    289.16709 
Loop time of 29.5061 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.928 ns/day, 8.196 hours/ns, 33.891 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 29.032     | 29.032     | 29.032     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070929   | 0.070929   | 0.070929   |   0.0 |  0.24
Output  | 8.1063e-05 | 8.1063e-05 | 8.1063e-05 |   0.0 |  0.00
Modify  | 0.34901    | 0.34901    | 0.34901    |   0.0 |  1.18
Other   |            | 0.0539     |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      679658.0 ave      679658 max      679658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679658
Ave neighs/atom = 169.91450
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 = 273.188942388206, Press = 1.36690867111093
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13881.139   -13881.139   -14020.883   -14020.883    270.34509    270.34509    47912.383    47912.383    289.16709    289.16709 
   20000   -13874.888   -13874.888   -14017.605   -14017.605    276.09577    276.09577    47916.322    47916.322    683.39899    683.39899 
Loop time of 29.1099 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.968 ns/day, 8.086 hours/ns, 34.353 timesteps/s
98.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.665     | 28.665     | 28.665     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069101   | 0.069101   | 0.069101   |   0.0 |  0.24
Output  | 0.00011454 | 0.00011454 | 0.00011454 |   0.0 |  0.00
Modify  | 0.32346    | 0.32346    | 0.32346    |   0.0 |  1.11
Other   |            | 0.05189    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      679188.0 ave      679188 max      679188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679188
Ave neighs/atom = 169.79700
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 = 273.093942432565, Press = 1.63314125872234
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13874.888   -13874.888   -14017.605   -14017.605    276.09577    276.09577    47916.322    47916.322    683.39899    683.39899 
   21000   -13882.158   -13882.158   -14021.233   -14021.233     269.0488     269.0488    47945.091    47945.091   -707.43069   -707.43069 
Loop time of 29.2334 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.956 ns/day, 8.120 hours/ns, 34.207 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    | 28.775     | 28.775     | 28.775     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070543   | 0.070543   | 0.070543   |   0.0 |  0.24
Output  | 8.6982e-05 | 8.6982e-05 | 8.6982e-05 |   0.0 |  0.00
Modify  | 0.33576    | 0.33576    | 0.33576    |   0.0 |  1.15
Other   |            | 0.05184    |            |       |  0.18

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      679336.0 ave      679336 max      679336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679336
Ave neighs/atom = 169.83400
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 = 273.00927495459, Press = 0.523719377234083
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13882.158   -13882.158   -14021.233   -14021.233     269.0488     269.0488    47945.091    47945.091   -707.43069   -707.43069 
   22000   -13875.609   -13875.609   -14017.628   -14017.628    274.74555    274.74555    47982.968    47982.968    -1156.406    -1156.406 
Loop time of 28.6481 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.016 ns/day, 7.958 hours/ns, 34.906 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.214     | 28.214     | 28.214     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.068006   | 0.068006   | 0.068006   |   0.0 |  0.24
Output  | 0.00010074 | 0.00010074 | 0.00010074 |   0.0 |  0.00
Modify  | 0.31835    | 0.31835    | 0.31835    |   0.0 |  1.11
Other   |            | 0.04782    |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      679206.0 ave      679206 max      679206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679206
Ave neighs/atom = 169.80150
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 = 272.984801309694, Press = 5.13102764025264
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13875.609   -13875.609   -14017.628   -14017.628    274.74555    274.74555    47982.968    47982.968    -1156.406    -1156.406 
   23000   -13878.658   -13878.658   -14019.701   -14019.701    272.85729    272.85729    47865.712    47865.712    1849.1941    1849.1941 
Loop time of 28.3389 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.049 ns/day, 7.872 hours/ns, 35.287 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    | 27.913     | 27.913     | 27.913     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066641   | 0.066641   | 0.066641   |   0.0 |  0.24
Output  | 8.2085e-05 | 8.2085e-05 | 8.2085e-05 |   0.0 |  0.00
Modify  | 0.31284    | 0.31284    | 0.31284    |   0.0 |  1.10
Other   |            | 0.04637    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      678106.0 ave      678106 max      678106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 678106
Ave neighs/atom = 169.52650
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 = 272.9110138633, Press = 2.57649015658655
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13878.658   -13878.658   -14019.701   -14019.701    272.85729    272.85729    47865.712    47865.712    1849.1941    1849.1941 
   24000   -13879.826   -13879.826   -14017.493   -14017.493    266.32616    266.32616     47926.36     47926.36    290.77471    290.77471 
Loop time of 28.5238 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.029 ns/day, 7.923 hours/ns, 35.058 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 28.096     | 28.096     | 28.096     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.067211   | 0.067211   | 0.067211   |   0.0 |  0.24
Output  | 0.00010513 | 0.00010513 | 0.00010513 |   0.0 |  0.00
Modify  | 0.31231    | 0.31231    | 0.31231    |   0.0 |  1.09
Other   |            | 0.0486     |            |       |  0.17

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      680398.0 ave      680398 max      680398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 680398
Ave neighs/atom = 170.09950
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 = 272.921643050163, Press = -0.243927762883148
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13879.826   -13879.826   -14017.493   -14017.493    266.32616    266.32616     47926.36     47926.36    290.77471    290.77471 
   25000   -13873.611   -13873.611    -14017.69    -14017.69    278.73116    278.73116    47996.151    47996.151   -1652.0609   -1652.0609 
Loop time of 27.6413 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.126 ns/day, 7.678 hours/ns, 36.178 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    | 27.237     | 27.237     | 27.237     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06399    | 0.06399    | 0.06399    |   0.0 |  0.23
Output  | 7.5493e-05 | 7.5493e-05 | 7.5493e-05 |   0.0 |  0.00
Modify  | 0.29639    | 0.29639    | 0.29639    |   0.0 |  1.07
Other   |            | 0.04363    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      679160.0 ave      679160 max      679160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679160
Ave neighs/atom = 169.79000
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 = 273.020590775568, Press = 1.57778065689241
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13873.611   -13873.611    -14017.69    -14017.69    278.73116    278.73116    47996.151    47996.151   -1652.0609   -1652.0609 
   26000    -13875.96    -13875.96   -14020.283   -14020.283    279.20127    279.20127    47911.267    47911.267    558.93447    558.93447 
Loop time of 28.1211 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.072 ns/day, 7.811 hours/ns, 35.561 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    | 27.7       | 27.7       | 27.7       |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066186   | 0.066186   | 0.066186   |   0.0 |  0.24
Output  | 0.00010632 | 0.00010632 | 0.00010632 |   0.0 |  0.00
Modify  | 0.30943    | 0.30943    | 0.30943    |   0.0 |  1.10
Other   |            | 0.04556    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      677736.0 ave      677736 max      677736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677736
Ave neighs/atom = 169.43400
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 = 273.048057042034, Press = 3.36698734589184
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -13875.96    -13875.96   -14020.283   -14020.283    279.20127    279.20127    47911.267    47911.267    558.93447    558.93447 
   27000   -13880.019   -13880.019   -14019.707   -14019.707    270.23638    270.23638    47880.205    47880.205    1393.7338    1393.7338 
Loop time of 28.034 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.082 ns/day, 7.787 hours/ns, 35.671 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    | 27.614     | 27.614     | 27.614     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066198   | 0.066198   | 0.066198   |   0.0 |  0.24
Output  | 0.00010239 | 0.00010239 | 0.00010239 |   0.0 |  0.00
Modify  | 0.30761    | 0.30761    | 0.30761    |   0.0 |  1.10
Other   |            | 0.04583    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      679318.0 ave      679318 max      679318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679318
Ave neighs/atom = 169.82950
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 = 273.101417014822, Press = 0.894113813107096
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.863 | 5.863 | 5.863 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13880.019   -13880.019   -14019.707   -14019.707    270.23638    270.23638    47880.205    47880.205    1393.7338    1393.7338 
   28000   -13876.274   -13876.274   -14018.298   -14018.298    274.75463    274.75463    47946.782    47946.782   -273.34206   -273.34206 
Loop time of 28.2009 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.064 ns/day, 7.834 hours/ns, 35.460 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    | 27.781     | 27.781     | 27.781     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.066421   | 0.066421   | 0.066421   |   0.0 |  0.24
Output  | 0.00011689 | 0.00011689 | 0.00011689 |   0.0 |  0.00
Modify  | 0.30719    | 0.30719    | 0.30719    |   0.0 |  1.09
Other   |            | 0.04581    |            |       |  0.16

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8195.00 ave        8195 max        8195 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:      680092.0 ave      680092 max      680092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 680092
Ave neighs/atom = 170.02300
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
47936.5592648088

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0