# 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 5.430999547243119*${_u_distance}
variable latticeconst_converted equal 5.430999547243119*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43099954724312
Lattice spacing in x,y,z = 5.4309995 5.4309995 5.4309995
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 (54.309995 54.309995 54.309995)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.309995 54.309995 54.309995)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si

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

kim interactions Si
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_HuangDongLiu_2018_Si__MO_050147023220_001
pair_coeff * * Si
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160191.437927777    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.437927777/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.437927777/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160191.437927777/(1*1*${_u_distance})
variable      V0_metal equal 160191.437927777/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160191.437927777*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160191.437927777 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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_050147023220_001#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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -36736.897   -36736.897       -37040       -37040       293.15       293.15    160191.44    160191.44    2021.0225    2021.0225 
    1000   -36405.122   -36405.122   -36724.663   -36724.663    309.04752    309.04752    161545.57    161545.57    780.03366    780.03366 
Loop time of 85.9414 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.005 ns/day, 23.873 hours/ns, 11.636 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    | 85.226     | 85.226     | 85.226     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074944   | 0.074944   | 0.074944   |   0.0 |  0.09
Output  | 0.00024451 | 0.00024451 | 0.00024451 |   0.0 |  0.00
Modify  | 0.55411    | 0.55411    | 0.55411    |   0.0 |  0.64
Other   |            | 0.08582    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      560000.0 ave      560000 max      560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 70.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -36405.122   -36405.122   -36724.663   -36724.663    309.04752    309.04752    161545.57    161545.57    780.03366    780.03366 
    2000   -36439.565   -36439.565    -36738.14    -36738.14    288.77069    288.77069    161547.06    161547.06    314.02437    314.02437 
Loop time of 88.1248 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.980 ns/day, 24.479 hours/ns, 11.348 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    | 87.42      | 87.42      | 87.42      |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073786   | 0.073786   | 0.073786   |   0.0 |  0.08
Output  | 0.00016798 | 0.00016798 | 0.00016798 |   0.0 |  0.00
Modify  | 0.54734    | 0.54734    | 0.54734    |   0.0 |  0.62
Other   |            | 0.08344    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      581896.0 ave      581896 max      581896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581896
Ave neighs/atom = 72.737000
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -36439.565   -36439.565    -36738.14    -36738.14    288.77069    288.77069    161547.06    161547.06    314.02437    314.02437 
    3000   -36423.106   -36423.106   -36738.886   -36738.886    305.41126    305.41126    161616.69    161616.69    96.802294    96.802294 
Loop time of 88.1572 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.980 ns/day, 24.488 hours/ns, 11.343 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    | 87.455     | 87.455     | 87.455     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073638   | 0.073638   | 0.073638   |   0.0 |  0.08
Output  | 0.00016019 | 0.00016019 | 0.00016019 |   0.0 |  0.00
Modify  | 0.54595    | 0.54595    | 0.54595    |   0.0 |  0.62
Other   |            | 0.08243    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 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:      581944.0 ave      581944 max      581944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581944
Ave neighs/atom = 72.743000
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -36423.106   -36423.106   -36738.886   -36738.886    305.41126    305.41126    161616.69    161616.69    96.802294    96.802294 
    4000   -36427.292   -36427.292   -36738.133   -36738.133     300.6334     300.6334    161611.44    161611.44    135.48106    135.48106 
Loop time of 87.8346 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.984 ns/day, 24.399 hours/ns, 11.385 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    | 87.132     | 87.132     | 87.132     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073798   | 0.073798   | 0.073798   |   0.0 |  0.08
Output  | 0.0001609  | 0.0001609  | 0.0001609  |   0.0 |  0.00
Modify  | 0.54639    | 0.54639    | 0.54639    |   0.0 |  0.62
Other   |            | 0.08252    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      580676.0 ave      580676 max      580676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580676
Ave neighs/atom = 72.584500
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -36427.292   -36427.292   -36738.133   -36738.133     300.6334     300.6334    161611.44    161611.44    135.48106    135.48106 
    5000   -36430.391   -36430.391   -36741.778   -36741.778    301.16194    301.16194    161599.64    161599.64    118.37352    118.37352 
Loop time of 87.6613 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.986 ns/day, 24.350 hours/ns, 11.408 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    | 86.957     | 86.957     | 86.957     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073858   | 0.073858   | 0.073858   |   0.0 |  0.08
Output  | 0.00013958 | 0.00013958 | 0.00013958 |   0.0 |  0.00
Modify  | 0.5483     | 0.5483     | 0.5483     |   0.0 |  0.63
Other   |            | 0.08235    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      580506.0 ave      580506 max      580506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580506
Ave neighs/atom = 72.563250
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 = 294.216312501278, Press = 91.0847545709925
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -36430.391   -36430.391   -36741.778   -36741.778    301.16194    301.16194    161599.64    161599.64    118.37352    118.37352 
    6000   -36425.672   -36425.672   -36728.113   -36728.113    292.50926    292.50926    161584.99    161584.99    399.32479    399.32479 
Loop time of 87.7556 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.985 ns/day, 24.377 hours/ns, 11.395 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    | 87.037     | 87.037     | 87.037     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074337   | 0.074337   | 0.074337   |   0.0 |  0.08
Output  | 9.9126e-05 | 9.9126e-05 | 9.9126e-05 |   0.0 |  0.00
Modify  | 0.56201    | 0.56201    | 0.56201    |   0.0 |  0.64
Other   |            | 0.08257    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      580524.0 ave      580524 max      580524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580524
Ave neighs/atom = 72.565500
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 = 293.015876037706, Press = 17.5262127611814
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -36425.672   -36425.672   -36728.113   -36728.113    292.50926    292.50926    161584.99    161584.99    399.32479    399.32479 
    7000   -36430.918   -36430.918   -36734.534   -36734.534    293.64647    293.64647    161550.37    161550.37    463.56342    463.56342 
Loop time of 87.7894 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.984 ns/day, 24.386 hours/ns, 11.391 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    | 87.072     | 87.072     | 87.072     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074302   | 0.074302   | 0.074302   |   0.0 |  0.08
Output  | 0.00012955 | 0.00012955 | 0.00012955 |   0.0 |  0.00
Modify  | 0.56085    | 0.56085    | 0.56085    |   0.0 |  0.64
Other   |            | 0.08224    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8600.00 ave        8600 max        8600 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:      582250.0 ave      582250 max      582250 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 582250
Ave neighs/atom = 72.781250
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 = 293.146662410801, Press = 13.8891130170981
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -36430.918   -36430.918   -36734.534   -36734.534    293.64647    293.64647    161550.37    161550.37    463.56342    463.56342 
    8000   -36423.035   -36423.035   -36737.717   -36737.717    304.34808    304.34808    161611.08    161611.08    177.90192    177.90192 
Loop time of 87.7278 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.985 ns/day, 24.369 hours/ns, 11.399 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    | 87.012     | 87.012     | 87.012     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074045   | 0.074045   | 0.074045   |   0.0 |  0.08
Output  | 0.0001307  | 0.0001307  | 0.0001307  |   0.0 |  0.00
Modify  | 0.55973    | 0.55973    | 0.55973    |   0.0 |  0.64
Other   |            | 0.08226    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 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:      581772.0 ave      581772 max      581772 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581772
Ave neighs/atom = 72.721500
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 = 293.079543593517, Press = 8.57787254731001
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -36423.035   -36423.035   -36737.717   -36737.717    304.34808    304.34808    161611.08    161611.08    177.90192    177.90192 
    9000   -36433.282   -36433.282   -36731.779   -36731.779    288.69511    288.69511    161622.36    161622.36    88.271148    88.271148 
Loop time of 87.5999 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.986 ns/day, 24.333 hours/ns, 11.416 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    | 86.884     | 86.884     | 86.884     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073827   | 0.073827   | 0.073827   |   0.0 |  0.08
Output  | 0.00013007 | 0.00013007 | 0.00013007 |   0.0 |  0.00
Modify  | 0.55982    | 0.55982    | 0.55982    |   0.0 |  0.64
Other   |            | 0.08218    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 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:      580584.0 ave      580584 max      580584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580584
Ave neighs/atom = 72.573000
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 = 293.121805693942, Press = 4.23863028301878
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -36433.282   -36433.282   -36731.779   -36731.779    288.69511    288.69511    161622.36    161622.36    88.271148    88.271148 
   10000   -36427.434   -36427.434   -36725.538   -36725.538    288.31532    288.31532    161653.33    161653.33   -74.185413   -74.185413 
Loop time of 87.7031 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.985 ns/day, 24.362 hours/ns, 11.402 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    | 86.986     | 86.986     | 86.986     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073992   | 0.073992   | 0.073992   |   0.0 |  0.08
Output  | 9.9737e-05 | 9.9737e-05 | 9.9737e-05 |   0.0 |  0.00
Modify  | 0.56037    | 0.56037    | 0.56037    |   0.0 |  0.64
Other   |            | 0.08246    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 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:      581408.0 ave      581408 max      581408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581408
Ave neighs/atom = 72.676000
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 = 293.179277922647, Press = 2.25903137802898
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -36427.434   -36427.434   -36725.538   -36725.538    288.31532    288.31532    161653.33    161653.33   -74.185413   -74.185413 
   11000   -36420.384   -36420.384   -36721.249   -36721.249    290.98557    290.98557     161677.9     161677.9   -52.037194   -52.037194 
Loop time of 87.7484 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.985 ns/day, 24.375 hours/ns, 11.396 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    | 87.032     | 87.032     | 87.032     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07399    | 0.07399    | 0.07399    |   0.0 |  0.08
Output  | 0.00013095 | 0.00013095 | 0.00013095 |   0.0 |  0.00
Modify  | 0.56003    | 0.56003    | 0.56003    |   0.0 |  0.64
Other   |            | 0.08229    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8600.00 ave        8600 max        8600 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:      581920.0 ave      581920 max      581920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581920
Ave neighs/atom = 72.740000
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 = 293.233393543762, Press = 2.33616895498094
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -36420.384   -36420.384   -36721.249   -36721.249    290.98557    290.98557     161677.9     161677.9   -52.037194   -52.037194 
   12000   -36428.459   -36428.459   -36730.087   -36730.087    291.72398    291.72398    161691.62    161691.62   -332.21181   -332.21181 
Loop time of 87.7314 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.985 ns/day, 24.370 hours/ns, 11.398 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    | 87.015     | 87.015     | 87.015     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074027   | 0.074027   | 0.074027   |   0.0 |  0.08
Output  | 0.0001304  | 0.0001304  | 0.0001304  |   0.0 |  0.00
Modify  | 0.56       | 0.56       | 0.56       |   0.0 |  0.64
Other   |            | 0.08209    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8593.00 ave        8593 max        8593 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:      581842.0 ave      581842 max      581842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581842
Ave neighs/atom = 72.730250
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 = 293.349371799126, Press = 4.5103582494334
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -36428.459   -36428.459   -36730.087   -36730.087    291.72398    291.72398    161691.62    161691.62   -332.21181   -332.21181 
   13000   -36429.783   -36429.783   -36731.825   -36731.825    292.12394    292.12394    161713.44    161713.44   -453.52428   -453.52428 
Loop time of 87.6739 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.985 ns/day, 24.354 hours/ns, 11.406 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    | 86.956     | 86.956     | 86.956     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074014   | 0.074014   | 0.074014   |   0.0 |  0.08
Output  | 0.0001303  | 0.0001303  | 0.0001303  |   0.0 |  0.00
Modify  | 0.56096    | 0.56096    | 0.56096    |   0.0 |  0.64
Other   |            | 0.08236    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 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:      581338.0 ave      581338 max      581338 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581338
Ave neighs/atom = 72.667250
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 = 293.393844002599, Press = 3.90655144828713
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -36429.783   -36429.783   -36731.825   -36731.825    292.12394    292.12394    161713.44    161713.44   -453.52428   -453.52428 
   14000   -36421.187   -36421.187   -36723.508   -36723.508    292.39346    292.39346    161721.32    161721.32   -361.86999   -361.86999 
Loop time of 87.686 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.985 ns/day, 24.357 hours/ns, 11.404 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    | 86.969     | 86.969     | 86.969     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074205   | 0.074205   | 0.074205   |   0.0 |  0.08
Output  | 9.8538e-05 | 9.8538e-05 | 9.8538e-05 |   0.0 |  0.00
Modify  | 0.56057    | 0.56057    | 0.56057    |   0.0 |  0.64
Other   |            | 0.08256    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8600.00 ave        8600 max        8600 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:      581052.0 ave      581052 max      581052 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581052
Ave neighs/atom = 72.631500
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 = 293.447159867025, Press = 1.8276117479227
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -36421.187   -36421.187   -36723.508   -36723.508    292.39346    292.39346    161721.32    161721.32   -361.86999   -361.86999 
   15000   -36424.606   -36424.606    -36724.55    -36724.55    290.09547    290.09547    161708.32    161708.32   -345.99708   -345.99708 
Loop time of 87.6224 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.986 ns/day, 24.340 hours/ns, 11.413 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    | 86.905     | 86.905     | 86.905     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073742   | 0.073742   | 0.073742   |   0.0 |  0.08
Output  | 0.00013101 | 0.00013101 | 0.00013101 |   0.0 |  0.00
Modify  | 0.56035    | 0.56035    | 0.56035    |   0.0 |  0.64
Other   |            | 0.08283    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8600.00 ave        8600 max        8600 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:      581890.0 ave      581890 max      581890 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581890
Ave neighs/atom = 72.736250
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 = 293.409197106957, Press = 1.31919879996688
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -36424.606   -36424.606    -36724.55    -36724.55    290.09547    290.09547    161708.32    161708.32   -345.99708   -345.99708 
   16000   -36429.701   -36429.701    -36729.69    -36729.69    290.13771    290.13771    161707.48    161707.48   -421.71363   -421.71363 
Loop time of 87.7537 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.985 ns/day, 24.376 hours/ns, 11.396 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    | 87.03      | 87.03      | 87.03      |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07422    | 0.07422    | 0.07422    |   0.0 |  0.08
Output  | 0.00012776 | 0.00012776 | 0.00012776 |   0.0 |  0.00
Modify  | 0.5636     | 0.5636     | 0.5636     |   0.0 |  0.64
Other   |            | 0.08555    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8600.00 ave        8600 max        8600 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:      581838.0 ave      581838 max      581838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581838
Ave neighs/atom = 72.729750
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 = 293.441532082714, Press = 0.809341240476023
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -36429.701   -36429.701    -36729.69    -36729.69    290.13771    290.13771    161707.48    161707.48   -421.71363   -421.71363 
   17000   -36426.505   -36426.505   -36732.685   -36732.685    296.12589    296.12589    161784.32    161784.32   -811.83359   -811.83359 
Loop time of 87.6321 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.986 ns/day, 24.342 hours/ns, 11.411 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    | 86.915     | 86.915     | 86.915     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073927   | 0.073927   | 0.073927   |   0.0 |  0.08
Output  | 0.0001001  | 0.0001001  | 0.0001001  |   0.0 |  0.00
Modify  | 0.56094    | 0.56094    | 0.56094    |   0.0 |  0.64
Other   |            | 0.08244    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 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:      580796.0 ave      580796 max      580796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580796
Ave neighs/atom = 72.599500
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 = 293.490324442884, Press = 0.730980923186254
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -36426.505   -36426.505   -36732.685   -36732.685    296.12589    296.12589    161784.32    161784.32   -811.83359   -811.83359 
   18000   -36435.372   -36435.372   -36736.668   -36736.668    291.40224    291.40224    161862.53    161862.53    -1407.185    -1407.185 
Loop time of 87.5803 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.987 ns/day, 24.328 hours/ns, 11.418 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    | 86.862     | 86.862     | 86.862     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074032   | 0.074032   | 0.074032   |   0.0 |  0.08
Output  | 0.00013734 | 0.00013734 | 0.00013734 |   0.0 |  0.00
Modify  | 0.56151    | 0.56151    | 0.56151    |   0.0 |  0.64
Other   |            | 0.08313    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8595.00 ave        8595 max        8595 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:      579878.0 ave      579878 max      579878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579878
Ave neighs/atom = 72.484750
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 = 293.463586180709, Press = 0.714788587504281
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -36435.372   -36435.372   -36736.668   -36736.668    291.40224    291.40224    161862.53    161862.53    -1407.185    -1407.185 
   19000   -36427.513   -36427.513   -36729.162   -36729.162    291.74401    291.74401    161771.41    161771.41   -665.66474   -665.66474 
Loop time of 87.5547 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.987 ns/day, 24.321 hours/ns, 11.421 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    | 86.837     | 86.837     | 86.837     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073895   | 0.073895   | 0.073895   |   0.0 |  0.08
Output  | 0.00012996 | 0.00012996 | 0.00012996 |   0.0 |  0.00
Modify  | 0.56107    | 0.56107    | 0.56107    |   0.0 |  0.64
Other   |            | 0.08287    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8600.00 ave        8600 max        8600 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:      580028.0 ave      580028 max      580028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580028
Ave neighs/atom = 72.503500
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 = 293.40690599155, Press = 0.341031398499156
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -36427.513   -36427.513   -36729.162   -36729.162    291.74401    291.74401    161771.41    161771.41   -665.66474   -665.66474 
   20000    -36428.52    -36428.52   -36727.022   -36727.022    288.70079    288.70079    161734.14    161734.14   -484.55911   -484.55911 
Loop time of 87.5431 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.987 ns/day, 24.318 hours/ns, 11.423 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    | 86.825     | 86.825     | 86.825     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074191   | 0.074191   | 0.074191   |   0.0 |  0.08
Output  | 0.00013259 | 0.00013259 | 0.00013259 |   0.0 |  0.00
Modify  | 0.56092    | 0.56092    | 0.56092    |   0.0 |  0.64
Other   |            | 0.0829     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8593.00 ave        8593 max        8593 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:      580344.0 ave      580344 max      580344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580344
Ave neighs/atom = 72.543000
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 = 293.341704424915, Press = 0.426472862753116
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -36428.52    -36428.52   -36727.022   -36727.022    288.70079    288.70079    161734.14    161734.14   -484.55911   -484.55911 
   21000   -36425.637   -36425.637    -36729.14    -36729.14    293.53733    293.53733    161726.41    161726.41   -480.56363   -480.56363 
Loop time of 87.6052 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.986 ns/day, 24.335 hours/ns, 11.415 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    | 86.888     | 86.888     | 86.888     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073845   | 0.073845   | 0.073845   |   0.0 |  0.08
Output  | 9.8808e-05 | 9.8808e-05 | 9.8808e-05 |   0.0 |  0.00
Modify  | 0.56049    | 0.56049    | 0.56049    |   0.0 |  0.64
Other   |            | 0.08279    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8598.00 ave        8598 max        8598 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:      581224.0 ave      581224 max      581224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581224
Ave neighs/atom = 72.653000
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 = 293.430929415968, Press = 0.072016350713445
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -36425.637   -36425.637    -36729.14    -36729.14    293.53733    293.53733    161726.41    161726.41   -480.56363   -480.56363 
   22000   -36427.648   -36427.648   -36735.212   -36735.212     297.4642     297.4642     161752.3     161752.3   -660.81621   -660.81621 
Loop time of 87.608 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.986 ns/day, 24.336 hours/ns, 11.414 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    | 86.89      | 86.89      | 86.89      |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073947   | 0.073947   | 0.073947   |   0.0 |  0.08
Output  | 0.00012964 | 0.00012964 | 0.00012964 |   0.0 |  0.00
Modify  | 0.56117    | 0.56117    | 0.56117    |   0.0 |  0.64
Other   |            | 0.08307    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 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:      580774.0 ave      580774 max      580774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580774
Ave neighs/atom = 72.596750
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 = 293.389976389203, Press = -0.228902711109823
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -36427.648   -36427.648   -36735.212   -36735.212     297.4642     297.4642     161752.3     161752.3   -660.81621   -660.81621 
   23000   -36430.576   -36430.576   -36732.219   -36732.219    291.73768    291.73768     161864.1     161864.1   -1311.6435   -1311.6435 
Loop time of 87.5912 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.986 ns/day, 24.331 hours/ns, 11.417 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    | 86.873     | 86.873     | 86.873     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073983   | 0.073983   | 0.073983   |   0.0 |  0.08
Output  | 0.00012946 | 0.00012946 | 0.00012946 |   0.0 |  0.00
Modify  | 0.5609     | 0.5609     | 0.5609     |   0.0 |  0.64
Other   |            | 0.08291    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8600.00 ave        8600 max        8600 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:      580222.0 ave      580222 max      580222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580222
Ave neighs/atom = 72.527750
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 = 293.386760920768, Press = -1.12837237308499
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -36430.576   -36430.576   -36732.219   -36732.219    291.73768    291.73768     161864.1     161864.1   -1311.6435   -1311.6435 
   24000   -36424.891   -36424.891    -36727.56    -36727.56     292.7297     292.7297    161768.82    161768.82   -658.09274   -658.09274 
Loop time of 88.0142 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.982 ns/day, 24.448 hours/ns, 11.362 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    | 87.275     | 87.275     | 87.275     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074421   | 0.074421   | 0.074421   |   0.0 |  0.08
Output  | 0.00012875 | 0.00012875 | 0.00012875 |   0.0 |  0.00
Modify  | 0.57166    | 0.57166    | 0.57166    |   0.0 |  0.65
Other   |            | 0.09249    |            |       |  0.11

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      580022.0 ave      580022 max      580022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580022
Ave neighs/atom = 72.502750
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 = 293.30508675133, Press = -0.465135054563721
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -36424.891   -36424.891    -36727.56    -36727.56     292.7297     292.7297    161768.82    161768.82   -658.09274   -658.09274 
   25000   -36432.694   -36432.694   -36734.263   -36734.263    291.66674    291.66674    161685.94    161685.94   -319.22431   -319.22431 
Loop time of 88.3841 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.978 ns/day, 24.551 hours/ns, 11.314 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    | 87.625     | 87.625     | 87.625     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074832   | 0.074832   | 0.074832   |   0.0 |  0.08
Output  | 0.00014114 | 0.00014114 | 0.00014114 |   0.0 |  0.00
Modify  | 0.58207    | 0.58207    | 0.58207    |   0.0 |  0.66
Other   |            | 0.1017     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8595.00 ave        8595 max        8595 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:      580892.0 ave      580892 max      580892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580892
Ave neighs/atom = 72.611500
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 = 293.286974715406, Press = -0.207777820964582
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -36432.694   -36432.694   -36734.263   -36734.263    291.66674    291.66674    161685.94    161685.94   -319.22431   -319.22431 
   26000   -36423.552   -36423.552   -36727.044   -36727.044    293.52701    293.52701    161710.21    161710.21   -285.78924   -285.78924 
Loop time of 88.8671 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.972 ns/day, 24.685 hours/ns, 11.253 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    | 88.088     | 88.088     | 88.088     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075735   | 0.075735   | 0.075735   |   0.0 |  0.09
Output  | 0.00022452 | 0.00022452 | 0.00022452 |   0.0 |  0.00
Modify  | 0.59228    | 0.59228    | 0.59228    |   0.0 |  0.67
Other   |            | 0.1108     |            |       |  0.12

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      580858.0 ave      580858 max      580858 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580858
Ave neighs/atom = 72.607250
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 = 293.274514070106, Press = -0.319722103409551
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -36423.552   -36423.552   -36727.044   -36727.044    293.52701    293.52701    161710.21    161710.21   -285.78924   -285.78924 
   27000   -36428.155   -36428.155   -36734.229   -36734.229    296.02354    296.02354    161710.75    161710.75   -455.01994   -455.01994 
Loop time of 87.5428 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.987 ns/day, 24.317 hours/ns, 11.423 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    | 86.822     | 86.822     | 86.822     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07381    | 0.07381    | 0.07381    |   0.0 |  0.08
Output  | 0.00015395 | 0.00015395 | 0.00015395 |   0.0 |  0.00
Modify  | 0.56383    | 0.56383    | 0.56383    |   0.0 |  0.64
Other   |            | 0.08316    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8599.00 ave        8599 max        8599 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:      581028.0 ave      581028 max      581028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581028
Ave neighs/atom = 72.628500
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 = 293.28298931399, Press = -0.565447872508347
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -36428.155   -36428.155   -36734.229   -36734.229    296.02354    296.02354    161710.75    161710.75   -455.01994   -455.01994 
   28000   -36426.585   -36426.585   -36732.962   -36732.962    296.31595    296.31595    161715.87    161715.87   -395.49656   -395.49656 
Loop time of 87.549 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.987 ns/day, 24.319 hours/ns, 11.422 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    | 86.828     | 86.828     | 86.828     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073784   | 0.073784   | 0.073784   |   0.0 |  0.08
Output  | 0.00012339 | 0.00012339 | 0.00012339 |   0.0 |  0.00
Modify  | 0.56375    | 0.56375    | 0.56375    |   0.0 |  0.64
Other   |            | 0.08329    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8598.00 ave        8598 max        8598 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:      580508.0 ave      580508 max      580508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 580508
Ave neighs/atom = 72.563500
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 = 293.287840928008, Press = -1.03027873746593
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -36426.585   -36426.585   -36732.962   -36732.962    296.31595    296.31595    161715.87    161715.87   -395.49656   -395.49656 
   29000   -36424.625   -36424.625   -36725.427   -36725.427    290.92436    290.92436    161681.13    161681.13    -167.2926    -167.2926 
Loop time of 87.4805 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.988 ns/day, 24.300 hours/ns, 11.431 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    | 86.759     | 86.759     | 86.759     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07387    | 0.07387    | 0.07387    |   0.0 |  0.08
Output  | 0.00012578 | 0.00012578 | 0.00012578 |   0.0 |  0.00
Modify  | 0.56398    | 0.56398    | 0.56398    |   0.0 |  0.64
Other   |            | 0.08311    |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8600.00 ave        8600 max        8600 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:      579808.0 ave      579808 max      579808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 579808
Ave neighs/atom = 72.476000
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 = 293.280638483648, Press = -0.803541044700761
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.146 | 8.146 | 8.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -36424.625   -36424.625   -36725.427   -36725.427    290.92436    290.92436    161681.13    161681.13    -167.2926    -167.2926 
   30000   -36425.242   -36425.242   -36731.507   -36731.507    296.20838    296.20838    161649.64    161649.64   -35.084167   -35.084167 
Loop time of 87.5969 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.986 ns/day, 24.332 hours/ns, 11.416 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    | 86.876     | 86.876     | 86.876     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073985   | 0.073985   | 0.073985   |   0.0 |  0.08
Output  | 8.756e-05  | 8.756e-05  | 8.756e-05  |   0.0 |  0.00
Modify  | 0.56351    | 0.56351    | 0.56351    |   0.0 |  0.64
Other   |            | 0.08297    |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 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:      581424.0 ave      581424 max      581424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 581424
Ave neighs/atom = 72.678000
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
161642.772129392

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0