# 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 3.620000052452088*${_u_distance}
variable latticeconst_converted equal 3.620000052452088*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.62000005245209
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 = 0.005 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_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_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 47437.9300620595    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9300620595/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9300620595/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9300620595/(1*1*${_u_distance})
variable      V0_metal equal 47437.9300620595/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47437.9300620595*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47437.9300620595 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_803527979660_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     47437.93     47437.93    3179.1925    3179.1925 
    1000   -13869.031   -13869.031    -14010.15    -14010.15    273.00462    273.00462    47975.831    47975.831   -169.16578   -169.16578 
Loop time of 63.4481 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.362 ns/day, 17.624 hours/ns, 15.761 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    | 62.475     | 62.475     | 62.475     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20128    | 0.20128    | 0.20128    |   0.0 |  0.32
Output  | 0.00022578 | 0.00022578 | 0.00022578 |   0.0 |  0.00
Modify  | 0.66968    | 0.66968    | 0.66968    |   0.0 |  1.06
Other   |            | 0.102      |            |       |  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:      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    273.00462    273.00462    47975.831    47975.831   -169.16578   -169.16578 
    2000   -13879.357   -13879.357    -14020.84    -14020.84    273.70766    273.70766    47921.438    47921.438    107.24287    107.24287 
Loop time of 62.689 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.378 ns/day, 17.414 hours/ns, 15.952 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    | 61.73      | 61.73      | 61.73      |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19546    | 0.19546    | 0.19546    |   0.0 |  0.31
Output  | 0.00027022 | 0.00027022 | 0.00027022 |   0.0 |  0.00
Modify  | 0.66041    | 0.66041    | 0.66041    |   0.0 |  1.05
Other   |            | 0.1033     |            |       |  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:      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    107.24287    107.24287 
    3000   -13873.975   -13873.975   -14017.963   -14017.963    278.55545    278.55545    47907.705    47907.705    875.67247    875.67247 
Loop time of 63.1224 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.369 ns/day, 17.534 hours/ns, 15.842 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    | 62.151     | 62.151     | 62.151     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19625    | 0.19625    | 0.19625    |   0.0 |  0.31
Output  | 0.00021701 | 0.00021701 | 0.00021701 |   0.0 |  0.00
Modify  | 0.6707     | 0.6707     | 0.6707     |   0.0 |  1.06
Other   |            | 0.1044     |            |       |  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:      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    47907.705    47907.705    875.67247    875.67247 
    4000   -13879.277   -13879.277   -14017.534   -14017.534    267.46709    267.46709     47966.45     47966.45   -815.89355   -815.89355 
Loop time of 63.6841 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.357 ns/day, 17.690 hours/ns, 15.703 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    | 62.698     | 62.698     | 62.698     |   0.0 | 98.45
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19865    | 0.19865    | 0.19865    |   0.0 |  0.31
Output  | 0.00022301 | 0.00022301 | 0.00022301 |   0.0 |  0.00
Modify  | 0.6822     | 0.6822     | 0.6822     |   0.0 |  1.07
Other   |            | 0.1046     |            |       |  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:      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   -815.89355   -815.89355 
    5000   -13874.814   -13874.814   -14019.083   -14019.083    279.09848    279.09848    47960.501    47960.501   -677.53957   -677.53957 
Loop time of 64.048 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.349 ns/day, 17.791 hours/ns, 15.613 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    | 63.052     | 63.052     | 63.052     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20136    | 0.20136    | 0.20136    |   0.0 |  0.31
Output  | 0.00017886 | 0.00017886 | 0.00017886 |   0.0 |  0.00
Modify  | 0.69046    | 0.69046    | 0.69046    |   0.0 |  1.08
Other   |            | 0.1041     |            |       |  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:      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 = 275.987872084782, Press = 404.523318980193
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   -677.53957   -677.53957 
    6000   -13875.591   -13875.591   -14016.003   -14016.003    271.63668    271.63668    47892.703    47892.703    1556.3467    1556.3467 
Loop time of 63.6968 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.356 ns/day, 17.694 hours/ns, 15.699 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    | 62.689     | 62.689     | 62.689     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19894    | 0.19894    | 0.19894    |   0.0 |  0.31
Output  | 0.00017947 | 0.00017947 | 0.00017947 |   0.0 |  0.00
Modify  | 0.70359    | 0.70359    | 0.70359    |   0.0 |  1.10
Other   |            | 0.1049     |            |       |  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:      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 = 272.74896551932, Press = 24.3736741484334
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    271.63668    271.63668    47892.703    47892.703    1556.3467    1556.3467 
    7000   -13878.944   -13878.944   -14020.643   -14020.643    274.12734    274.12734    47955.994    47955.994   -910.33439   -910.33439 
Loop time of 63.9445 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.351 ns/day, 17.762 hours/ns, 15.639 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    | 62.942     | 62.942     | 62.942     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19904    | 0.19904    | 0.19904    |   0.0 |  0.31
Output  | 0.00017753 | 0.00017753 | 0.00017753 |   0.0 |  0.00
Modify  | 0.69967    | 0.69967    | 0.69967    |   0.0 |  1.09
Other   |            | 0.104      |            |       |  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:      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 = 273.27813406381, Press = -5.02733695658744
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    274.12734    274.12734    47955.994    47955.994   -910.33439   -910.33439 
    8000     -13876.3     -13876.3   -14015.591   -14015.591    269.46692    269.46692    47986.585    47986.585   -1132.5212   -1132.5212 
Loop time of 64.3372 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.343 ns/day, 17.871 hours/ns, 15.543 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    | 63.321     | 63.321     | 63.321     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20185    | 0.20185    | 0.20185    |   0.0 |  0.31
Output  | 0.00017783 | 0.00017783 | 0.00017783 |   0.0 |  0.00
Modify  | 0.70937    | 0.70937    | 0.70937    |   0.0 |  1.10
Other   |            | 0.105      |            |       |  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:      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 = 272.978747381432, Press = 28.8239144009935
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     -13876.3     -13876.3   -14015.591   -14015.591    269.46692    269.46692    47986.585    47986.585   -1132.5212   -1132.5212 
    9000   -13877.741   -13877.741    -14017.92    -14017.92    271.18687    271.18687    47883.163    47883.163    1529.2951    1529.2951 
Loop time of 62.6795 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.378 ns/day, 17.411 hours/ns, 15.954 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    | 61.695     | 61.695     | 61.695     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19493    | 0.19493    | 0.19493    |   0.0 |  0.31
Output  | 0.00017808 | 0.00017808 | 0.00017808 |   0.0 |  0.00
Modify  | 0.68626    | 0.68626    | 0.68626    |   0.0 |  1.09
Other   |            | 0.103      |            |       |  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:      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 = 272.932839816946, Press = 8.66332909787595
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   -13877.741   -13877.741    -14017.92    -14017.92    271.18687    271.18687    47883.163    47883.163    1529.2951    1529.2951 
   10000    -13876.64    -13876.64   -14018.798   -14018.798    275.01336    275.01336    47933.723    47933.723   -23.405145   -23.405145 
Loop time of 63.0467 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.370 ns/day, 17.513 hours/ns, 15.861 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    | 62.056     | 62.056     | 62.056     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19644    | 0.19644    | 0.19644    |   0.0 |  0.31
Output  | 0.00022492 | 0.00022492 | 0.00022492 |   0.0 |  0.00
Modify  | 0.69058    | 0.69058    | 0.69058    |   0.0 |  1.10
Other   |            | 0.1034     |            |       |  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:      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 = 273.057179302822, Press = 1.05261652656674
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    -13876.64    -13876.64   -14018.798   -14018.798    275.01336    275.01336    47933.723    47933.723   -23.405145   -23.405145 
   11000   -13879.983   -13879.983   -14016.807   -14016.807    264.69479    264.69479    47956.234    47956.234   -556.23701   -556.23701 
Loop time of 63.4278 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.362 ns/day, 17.619 hours/ns, 15.766 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    | 62.43      | 62.43      | 62.43      |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19749    | 0.19749    | 0.19749    |   0.0 |  0.31
Output  | 0.00017773 | 0.00017773 | 0.00017773 |   0.0 |  0.00
Modify  | 0.69702    | 0.69702    | 0.69702    |   0.0 |  1.10
Other   |            | 0.1034     |            |       |  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:      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 = 272.788256139693, Press = 5.13023832613278
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   -13879.983   -13879.983   -14016.807   -14016.807    264.69479    264.69479    47956.234    47956.234   -556.23701   -556.23701 
   12000   -13874.832   -13874.832    -14016.62    -14016.62    274.29915    274.29915    47902.778    47902.778    1167.9759    1167.9759 
Loop time of 63.8785 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.353 ns/day, 17.744 hours/ns, 15.655 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    | 62.865     | 62.865     | 62.865     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19898    | 0.19898    | 0.19898    |   0.0 |  0.31
Output  | 0.0001794  | 0.0001794  | 0.0001794  |   0.0 |  0.00
Modify  | 0.7098     | 0.7098     | 0.7098     |   0.0 |  1.11
Other   |            | 0.1043     |            |       |  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:      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 = 272.743192876766, Press = 7.26402425908222
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   -13874.832   -13874.832    -14016.62    -14016.62    274.29915    274.29915    47902.778    47902.778    1167.9759    1167.9759 
   13000   -13879.384   -13879.384   -14019.452   -14019.452     270.9705     270.9705    47934.198    47934.198   -27.624244   -27.624244 
Loop time of 63.299 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.365 ns/day, 17.583 hours/ns, 15.798 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    | 62.294     | 62.294     | 62.294     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19897    | 0.19897    | 0.19897    |   0.0 |  0.31
Output  | 0.00018329 | 0.00018329 | 0.00018329 |   0.0 |  0.00
Modify  | 0.70094    | 0.70094    | 0.70094    |   0.0 |  1.11
Other   |            | 0.1047     |            |       |  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:      679130.0 ave      679130 max      679130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679130
Ave neighs/atom = 169.78250
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 = 272.844969436526, Press = -1.0324278611687
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   -13879.384   -13879.384   -14019.452   -14019.452     270.9705     270.9705    47934.198    47934.198   -27.624244   -27.624244 
   14000    -13875.67    -13875.67   -14018.077   -14018.077    275.49458    275.49458    47967.262    47967.262   -786.86323   -786.86323 
Loop time of 63.5106 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.360 ns/day, 17.642 hours/ns, 15.745 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    | 62.509     | 62.509     | 62.509     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19812    | 0.19812    | 0.19812    |   0.0 |  0.31
Output  | 0.00017651 | 0.00017651 | 0.00017651 |   0.0 |  0.00
Modify  | 0.69875    | 0.69875    | 0.69875    |   0.0 |  1.10
Other   |            | 0.1047     |            |       |  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:      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 = 273.022720032302, Press = 3.92332173595335
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    -13875.67    -13875.67   -14018.077   -14018.077    275.49458    275.49458    47967.262    47967.262   -786.86323   -786.86323 
   15000   -13875.196   -13875.196   -14017.403   -14017.403    275.10838    275.10838    47914.234    47914.234    739.46925    739.46925 
Loop time of 63.7523 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.355 ns/day, 17.709 hours/ns, 15.686 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    | 62.738     | 62.738     | 62.738     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2014     | 0.2014     | 0.2014     |   0.0 |  0.32
Output  | 0.00017696 | 0.00017696 | 0.00017696 |   0.0 |  0.00
Modify  | 0.70753    | 0.70753    | 0.70753    |   0.0 |  1.11
Other   |            | 0.1047     |            |       |  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:      678722.0 ave      678722 max      678722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 678722
Ave neighs/atom = 169.68050
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 = 273.112776189256, Press = 5.00363799611208
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   -13875.196   -13875.196   -14017.403   -14017.403    275.10838    275.10838    47914.234    47914.234    739.46925    739.46925 
   16000   -13880.547   -13880.547   -14019.266   -14019.266    268.36172    268.36172    47952.005    47952.005   -625.39875   -625.39875 
Loop time of 63.6723 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.357 ns/day, 17.687 hours/ns, 15.705 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    | 62.666     | 62.666     | 62.666     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19943    | 0.19943    | 0.19943    |   0.0 |  0.31
Output  | 0.00017593 | 0.00017593 | 0.00017593 |   0.0 |  0.00
Modify  | 0.70281    | 0.70281    | 0.70281    |   0.0 |  1.10
Other   |            | 0.1041     |            |       |  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:      679636.0 ave      679636 max      679636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679636
Ave neighs/atom = 169.90900
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 = 273.145444426883, Press = -1.86842951904357
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   -13880.547   -13880.547   -14019.266   -14019.266    268.36172    268.36172    47952.005    47952.005   -625.39875   -625.39875 
   17000   -13880.631   -13880.631   -14017.132   -14017.132    264.07046    264.07046    47982.824    47982.824   -1327.3312   -1327.3312 
Loop time of 63.3238 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.364 ns/day, 17.590 hours/ns, 15.792 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    | 62.327     | 62.327     | 62.327     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19846    | 0.19846    | 0.19846    |   0.0 |  0.31
Output  | 0.00017581 | 0.00017581 | 0.00017581 |   0.0 |  0.00
Modify  | 0.69494    | 0.69494    | 0.69494    |   0.0 |  1.10
Other   |            | 0.1036     |            |       |  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:      679266.0 ave      679266 max      679266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679266
Ave neighs/atom = 169.81650
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 = 273.133209481627, Press = 5.36782114494974
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   -13880.631   -13880.631   -14017.132   -14017.132    264.07046    264.07046    47982.824    47982.824   -1327.3312   -1327.3312 
   18000   -13876.417   -13876.417   -14019.589   -14019.589     276.9762     276.9762    47882.304    47882.304    1386.4563    1386.4563 
Loop time of 63.0722 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.370 ns/day, 17.520 hours/ns, 15.855 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    | 62.072     | 62.072     | 62.072     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19724    | 0.19724    | 0.19724    |   0.0 |  0.31
Output  | 0.00022726 | 0.00022726 | 0.00022726 |   0.0 |  0.00
Modify  | 0.69797    | 0.69797    | 0.69797    |   0.0 |  1.11
Other   |            | 0.1046     |            |       |  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:      677894.0 ave      677894 max      677894 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677894
Ave neighs/atom = 169.47350
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 = 273.085494232216, Press = 3.60790122808406
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   -13876.417   -13876.417   -14019.589   -14019.589     276.9762     276.9762    47882.304    47882.304    1386.4563    1386.4563 
   19000   -13875.285   -13875.285   -14017.708   -14017.708    275.52833    275.52833    47938.977    47938.977   -40.717484   -40.717484 
Loop time of 63.894 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.352 ns/day, 17.748 hours/ns, 15.651 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    | 62.883     | 62.883     | 62.883     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19985    | 0.19985    | 0.19985    |   0.0 |  0.31
Output  | 0.00017602 | 0.00017602 | 0.00017602 |   0.0 |  0.00
Modify  | 0.70647    | 0.70647    | 0.70647    |   0.0 |  1.11
Other   |            | 0.1043     |            |       |  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:      679872.0 ave      679872 max      679872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679872
Ave neighs/atom = 169.96800
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 = 272.963552790029, Press = 1.44220129224103
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   -13875.285   -13875.285   -14017.708   -14017.708    275.52833    275.52833    47938.977    47938.977   -40.717484   -40.717484 
   20000   -13879.645   -13879.645   -14020.097   -14020.097     271.7143     271.7143    47900.462    47900.462    792.26169    792.26169 
Loop time of 62.9307 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.373 ns/day, 17.481 hours/ns, 15.891 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    | 61.937     | 61.937     | 61.937     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19775    | 0.19775    | 0.19775    |   0.0 |  0.31
Output  | 0.00017594 | 0.00017594 | 0.00017594 |   0.0 |  0.00
Modify  | 0.69124    | 0.69124    | 0.69124    |   0.0 |  1.10
Other   |            | 0.1041     |            |       |  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:      678298.0 ave      678298 max      678298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 678298
Ave neighs/atom = 169.57450
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 = 272.941473439363, Press = 1.74752252217073
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   -13879.645   -13879.645   -14020.097   -14020.097     271.7143     271.7143    47900.462    47900.462    792.26169    792.26169 
   21000   -13873.945   -13873.945   -14017.009   -14017.009    276.76763    276.76763    47967.219    47967.219   -751.35662   -751.35662 
Loop time of 63.2931 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.365 ns/day, 17.581 hours/ns, 15.800 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    | 62.293     | 62.293     | 62.293     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19819    | 0.19819    | 0.19819    |   0.0 |  0.31
Output  | 0.00017836 | 0.00017836 | 0.00017836 |   0.0 |  0.00
Modify  | 0.6977     | 0.6977     | 0.6977     |   0.0 |  1.10
Other   |            | 0.1038     |            |       |  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:      679942.0 ave      679942 max      679942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679942
Ave neighs/atom = 169.98550
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 = 272.94039787817, Press = -0.381241261220914
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   -13873.945   -13873.945   -14017.009   -14017.009    276.76763    276.76763    47967.219    47967.219   -751.35662   -751.35662 
   22000   -13876.771   -13876.771   -14017.901   -14017.901    273.02615    273.02615    47992.946    47992.946   -1495.1819   -1495.1819 
Loop time of 62.5263 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.382 ns/day, 17.368 hours/ns, 15.993 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    | 61.548     | 61.548     | 61.548     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19499    | 0.19499    | 0.19499    |   0.0 |  0.31
Output  | 0.00017983 | 0.00017983 | 0.00017983 |   0.0 |  0.00
Modify  | 0.68007    | 0.68007    | 0.68007    |   0.0 |  1.09
Other   |            | 0.1036     |            |       |  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:      678316.0 ave      678316 max      678316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 678316
Ave neighs/atom = 169.57900
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 = 273.073098008102, Press = 4.97206641126641
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   -13876.771   -13876.771   -14017.901   -14017.901    273.02615    273.02615    47992.946    47992.946   -1495.1819   -1495.1819 
   23000   -13870.643   -13870.643   -14014.743   -14014.743    278.77112    278.77112    47890.617    47890.617    1775.2158    1775.2158 
Loop time of 62.7513 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.377 ns/day, 17.431 hours/ns, 15.936 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    | 61.766     | 61.766     | 61.766     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19611    | 0.19611    | 0.19611    |   0.0 |  0.31
Output  | 0.00017814 | 0.00017814 | 0.00017814 |   0.0 |  0.00
Modify  | 0.68627    | 0.68627    | 0.68627    |   0.0 |  1.09
Other   |            | 0.1031     |            |       |  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:      677962.0 ave      677962 max      677962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677962
Ave neighs/atom = 169.49050
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 = 273.100449897731, Press = 3.34318378784462
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   -13870.643   -13870.643   -14014.743   -14014.743    278.77112    278.77112    47890.617    47890.617    1775.2158    1775.2158 
   24000    -13877.92    -13877.92   -14017.352   -14017.352    269.73962    269.73962    47923.295    47923.295    459.21801    459.21801 
Loop time of 62.5531 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.381 ns/day, 17.376 hours/ns, 15.986 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    | 61.57      | 61.57      | 61.57      |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19517    | 0.19517    | 0.19517    |   0.0 |  0.31
Output  | 0.00022769 | 0.00022769 | 0.00022769 |   0.0 |  0.00
Modify  | 0.68444    | 0.68444    | 0.68444    |   0.0 |  1.09
Other   |            | 0.1033     |            |       |  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:      679388.0 ave      679388 max      679388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679388
Ave neighs/atom = 169.84700
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 = 273.186229810549, Press = 0.592796619341729
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    -13877.92    -13877.92   -14017.352   -14017.352    269.73962    269.73962    47923.295    47923.295    459.21801    459.21801 
   25000   -13874.345   -13874.345   -14017.724   -14017.724    277.37673    277.37673    47977.971    47977.971   -1127.6827   -1127.6827 
Loop time of 63.0242 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.371 ns/day, 17.507 hours/ns, 15.867 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    | 62.033     | 62.033     | 62.033     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19721    | 0.19721    | 0.19721    |   0.0 |  0.31
Output  | 0.00018392 | 0.00018392 | 0.00018392 |   0.0 |  0.00
Modify  | 0.68977    | 0.68977    | 0.68977    |   0.0 |  1.09
Other   |            | 0.1045     |            |       |  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:      679142.0 ave      679142 max      679142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 679142
Ave neighs/atom = 169.78550
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 = 273.260783057502, Press = 0.680598870333784
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   -13874.345   -13874.345   -14017.724   -14017.724    277.37673    277.37673    47977.971    47977.971   -1127.6827   -1127.6827 
   26000   -13874.841   -13874.841    -14018.55    -14018.55    278.01443    278.01443    47926.382    47926.382    261.85826    261.85826 
Loop time of 63.8418 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.353 ns/day, 17.734 hours/ns, 15.664 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    | 62.823     | 62.823     | 62.823     |   0.0 | 98.40
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20254    | 0.20254    | 0.20254    |   0.0 |  0.32
Output  | 0.00017957 | 0.00017957 | 0.00017957 |   0.0 |  0.00
Modify  | 0.71112    | 0.71112    | 0.71112    |   0.0 |  1.11
Other   |            | 0.1045     |            |       |  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:      678194.0 ave      678194 max      678194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 678194
Ave neighs/atom = 169.54850
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 = 273.227924858064, Press = 2.39446706919368
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   -13874.841   -13874.841    -14018.55    -14018.55    278.01443    278.01443    47926.382    47926.382    261.85826    261.85826 
   27000   -13880.258   -13880.258   -14022.558   -14022.558    275.28956    275.28956    47882.586    47882.586    1100.8701    1100.8701 
Loop time of 63.5541 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.359 ns/day, 17.654 hours/ns, 15.735 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    | 62.548     | 62.548     | 62.548     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19887    | 0.19887    | 0.19887    |   0.0 |  0.31
Output  | 0.00018118 | 0.00018118 | 0.00018118 |   0.0 |  0.00
Modify  | 0.70243    | 0.70243    | 0.70243    |   0.0 |  1.11
Other   |            | 0.1044     |            |       |  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:      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 = 273.177517511788, Press = 0.386513653484452
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   -13880.258   -13880.258   -14022.558   -14022.558    275.28956    275.28956    47882.586    47882.586    1100.8701    1100.8701 
   28000   -13875.376   -13875.376   -14017.776   -14017.776    275.48264    275.48264     47986.22     47986.22   -1325.8274   -1325.8274 
Loop time of 63.5649 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.359 ns/day, 17.657 hours/ns, 15.732 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    | 62.558     | 62.558     | 62.558     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20022    | 0.20022    | 0.20022    |   0.0 |  0.31
Output  | 0.00017762 | 0.00017762 | 0.00017762 |   0.0 |  0.00
Modify  | 0.70253    | 0.70253    | 0.70253    |   0.0 |  1.11
Other   |            | 0.1038     |            |       |  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:      680600.0 ave      680600 max      680600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 680600
Ave neighs/atom = 170.15000
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 = 273.135239834808, Press = -0.716728269344241
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 
   28000   -13875.376   -13875.376   -14017.776   -14017.776    275.48264    275.48264     47986.22     47986.22   -1325.8274   -1325.8274 
   29000   -13878.821   -13878.821   -14018.949   -14018.949    271.08721    271.08721     47956.86     47956.86   -715.40259   -715.40259 
Loop time of 63.5732 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.359 ns/day, 17.659 hours/ns, 15.730 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    | 62.567     | 62.567     | 62.567     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19895    | 0.19895    | 0.19895    |   0.0 |  0.31
Output  | 0.00017908 | 0.00017908 | 0.00017908 |   0.0 |  0.00
Modify  | 0.70267    | 0.70267    | 0.70267    |   0.0 |  1.11
Other   |            | 0.1043     |            |       |  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:      677834.0 ave      677834 max      677834 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 677834
Ave neighs/atom = 169.45850
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 = 273.111771837693, Press = 2.70065922241762
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 
   29000   -13878.821   -13878.821   -14018.949   -14018.949    271.08721    271.08721     47956.86     47956.86   -715.40259   -715.40259 
   30000    -13873.17    -13873.17   -14017.325   -14017.325    278.87714    278.87714    47916.174    47916.174    800.54255    800.54255 
Loop time of 63.4932 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.361 ns/day, 17.637 hours/ns, 15.750 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    | 62.487     | 62.487     | 62.487     |   0.0 | 98.42
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19946    | 0.19946    | 0.19946    |   0.0 |  0.31
Output  | 0.00017818 | 0.00017818 | 0.00017818 |   0.0 |  0.00
Modify  | 0.70285    | 0.70285    | 0.70285    |   0.0 |  1.11
Other   |            | 0.1037     |            |       |  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:      678566.0 ave      678566 max      678566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 678566
Ave neighs/atom = 169.64150
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 = 273.108319863291, Press = 2.10143816062692
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 
   30000    -13873.17    -13873.17   -14017.325   -14017.325    278.87714    278.87714    47916.174    47916.174    800.54255    800.54255 
   31000   -13879.184   -13879.184   -14018.453   -14018.453    269.42382    269.42382    47888.903    47888.903    1319.6017    1319.6017 
Loop time of 63.5594 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.359 ns/day, 17.655 hours/ns, 15.733 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    | 62.558     | 62.558     | 62.558     |   0.0 | 98.43
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20018    | 0.20018    | 0.20018    |   0.0 |  0.31
Output  | 0.00017862 | 0.00017862 | 0.00017862 |   0.0 |  0.00
Modify  | 0.69694    | 0.69694    | 0.69694    |   0.0 |  1.10
Other   |            | 0.1038     |            |       |  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:      678818.0 ave      678818 max      678818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 678818
Ave neighs/atom = 169.70450
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
47936.9537640593

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0