# 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 3.613315671682358*${_u_distance}
variable latticeconst_converted equal 3.613315671682358*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.61331567168236
Lattice spacing in x,y,z = 3.6133157 3.6133157 3.6133157
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 (36.133157 36.133157 36.133157)
  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 (36.133157 36.133157 36.133157)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

kim_interactions Pt

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

kim interactions Pt
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimSeolJi_2017_PtCu__MO_070797404269_001
pair_coeff * * Pt
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47175.6305927869    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6305927869/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6305927869/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47175.6305927869/(1*1*${_u_distance})
variable      V0_metal equal 47175.6305927869/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47175.6305927869*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47175.6305927869 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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_070797404269_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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13998.129   -13998.129       -14160       -14160       313.15       313.15    47175.631    47175.631    3664.9745    3664.9745 
    1000   -13821.393   -13821.393   -13992.344   -13992.344    330.71659    330.71659    47854.849    47854.849    3371.9367    3371.9367 
Loop time of 267.848 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.323 ns/day, 74.402 hours/ns, 3.733 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    | 266.9      | 266.9      | 266.9      |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15258    | 0.15258    | 0.15258    |   0.0 |  0.06
Output  | 0.00022397 | 0.00022397 | 0.00022397 |   0.0 |  0.00
Modify  | 0.69207    | 0.69207    | 0.69207    |   0.0 |  0.26
Other   |            | 0.09993    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      344000.0 ave      344000 max      344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13821.393   -13821.393   -13992.344   -13992.344    330.71659    330.71659    47854.849    47854.849    3371.9367    3371.9367 
    2000   -13842.126   -13842.126   -13993.654   -13993.654    293.14202    293.14202    47944.929    47944.929   -1313.7657   -1313.7657 
Loop time of 276.782 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.312 ns/day, 76.884 hours/ns, 3.613 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    | 275.82     | 275.82     | 275.82     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15392    | 0.15392    | 0.15392    |   0.0 |  0.06
Output  | 0.00024754 | 0.00024754 | 0.00024754 |   0.0 |  0.00
Modify  | 0.70838    | 0.70838    | 0.70838    |   0.0 |  0.26
Other   |            | 0.1026     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343696.0 ave      343696 max      343696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343696
Ave neighs/atom = 85.924000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13842.126   -13842.126   -13993.654   -13993.654    293.14202    293.14202    47944.929    47944.929   -1313.7657   -1313.7657 
    3000   -13828.807   -13828.807   -13992.528   -13992.528    316.72992    316.72992    47931.265    47931.265   -178.11255   -178.11255 
Loop time of 279.382 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.309 ns/day, 77.606 hours/ns, 3.579 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    | 278.41     | 278.41     | 278.41     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15594    | 0.15594    | 0.15594    |   0.0 |  0.06
Output  | 0.00021683 | 0.00021683 | 0.00021683 |   0.0 |  0.00
Modify  | 0.71066    | 0.71066    | 0.71066    |   0.0 |  0.25
Other   |            | 0.1038     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343618.0 ave      343618 max      343618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343618
Ave neighs/atom = 85.904500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13828.807   -13828.807   -13992.528   -13992.528    316.72992    316.72992    47931.265    47931.265   -178.11255   -178.11255 
    4000   -13841.831   -13841.831   -13999.235   -13999.235    304.50964    304.50964    47872.782    47872.782    1030.1584    1030.1584 
Loop time of 283.292 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.305 ns/day, 78.692 hours/ns, 3.530 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    | 282.31     | 282.31     | 282.31     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1572     | 0.1572     | 0.1572     |   0.0 |  0.06
Output  | 0.00028435 | 0.00028435 | 0.00028435 |   0.0 |  0.00
Modify  | 0.72435    | 0.72435    | 0.72435    |   0.0 |  0.26
Other   |            | 0.102      |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343550.0 ave      343550 max      343550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343550
Ave neighs/atom = 85.887500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13841.831   -13841.831   -13999.235   -13999.235    304.50964    304.50964    47872.782    47872.782    1030.1584    1030.1584 
    5000   -13828.059   -13828.059    -13994.18    -13994.18    321.37269    321.37269    47961.075    47961.075   -1984.9969   -1984.9969 
Loop time of 279.485 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.309 ns/day, 77.635 hours/ns, 3.578 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    | 278.52     | 278.52     | 278.52     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15383    | 0.15383    | 0.15383    |   0.0 |  0.06
Output  | 0.00017861 | 0.00017861 | 0.00017861 |   0.0 |  0.00
Modify  | 0.71276    | 0.71276    | 0.71276    |   0.0 |  0.26
Other   |            | 0.1021     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343716.0 ave      343716 max      343716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343716
Ave neighs/atom = 85.929000
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 = 320.894106896883, Press = 587.947295237588
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13828.059   -13828.059    -13994.18    -13994.18    321.37269    321.37269    47961.075    47961.075   -1984.9969   -1984.9969 
    6000   -13836.957   -13836.957   -13994.811   -13994.811    305.38062    305.38062    47895.833    47895.833    761.21469    761.21469 
Loop time of 284.471 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.304 ns/day, 79.020 hours/ns, 3.515 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    | 283.44     | 283.44     | 283.44     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15962    | 0.15962    | 0.15962    |   0.0 |  0.06
Output  | 0.00021553 | 0.00021553 | 0.00021553 |   0.0 |  0.00
Modify  | 0.76542    | 0.76542    | 0.76542    |   0.0 |  0.27
Other   |            | 0.1036     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343638.0 ave      343638 max      343638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343638
Ave neighs/atom = 85.909500
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 = 313.252991861549, Press = 93.2200019896758
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13836.957   -13836.957   -13994.811   -13994.811    305.38062    305.38062    47895.833    47895.833    761.21469    761.21469 
    7000   -13832.801   -13832.801   -13997.749   -13997.749    319.10265    319.10265    47864.286    47864.286     1988.396     1988.396 
Loop time of 283.437 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.305 ns/day, 78.733 hours/ns, 3.528 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    | 282.41     | 282.41     | 282.41     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16001    | 0.16001    | 0.16001    |   0.0 |  0.06
Output  | 0.0001794  | 0.0001794  | 0.0001794  |   0.0 |  0.00
Modify  | 0.76274    | 0.76274    | 0.76274    |   0.0 |  0.27
Other   |            | 0.1033     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343754.0 ave      343754 max      343754 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343754
Ave neighs/atom = 85.938500
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 = 313.468386443854, Press = 21.2808892029848
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13832.801   -13832.801   -13997.749   -13997.749    319.10265    319.10265    47864.286    47864.286     1988.396     1988.396 
    8000   -13840.875   -13840.875   -13997.138   -13997.138    302.30161    302.30161    47903.952    47903.952   -3.8531757   -3.8531757 
Loop time of 276.761 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.312 ns/day, 76.878 hours/ns, 3.613 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    | 275.77     | 275.77     | 275.77     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15674    | 0.15674    | 0.15674    |   0.0 |  0.06
Output  | 0.0001768  | 0.0001768  | 0.0001768  |   0.0 |  0.00
Modify  | 0.73495    | 0.73495    | 0.73495    |   0.0 |  0.27
Other   |            | 0.1021     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343688.0 ave      343688 max      343688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343688
Ave neighs/atom = 85.922000
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 = 313.061670291527, Press = 21.13677765293
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13840.875   -13840.875   -13997.138   -13997.138    302.30161    302.30161    47903.952    47903.952   -3.8531757   -3.8531757 
    9000   -13832.463   -13832.463   -13995.044   -13995.044     314.5239     314.5239    47932.552    47932.552   -778.63175   -778.63175 
Loop time of 269.845 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.320 ns/day, 74.957 hours/ns, 3.706 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    | 268.9      | 268.9      | 268.9      |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15169    | 0.15169    | 0.15169    |   0.0 |  0.06
Output  | 0.00017569 | 0.00017569 | 0.00017569 |   0.0 |  0.00
Modify  | 0.69519    | 0.69519    | 0.69519    |   0.0 |  0.26
Other   |            | 0.09945    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343658.0 ave      343658 max      343658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343658
Ave neighs/atom = 85.914500
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 = 312.803553265971, Press = 17.1100393354088
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13832.463   -13832.463   -13995.044   -13995.044     314.5239     314.5239    47932.552    47932.552   -778.63175   -778.63175 
   10000   -13837.089   -13837.089   -13997.082   -13997.082     309.5183     309.5183    47896.853    47896.853    449.82153    449.82153 
Loop time of 275.642 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.313 ns/day, 76.567 hours/ns, 3.628 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    | 274.65     | 274.65     | 274.65     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15513    | 0.15513    | 0.15513    |   0.0 |  0.06
Output  | 0.00017073 | 0.00017073 | 0.00017073 |   0.0 |  0.00
Modify  | 0.73131    | 0.73131    | 0.73131    |   0.0 |  0.27
Other   |            | 0.1018     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343590.0 ave      343590 max      343590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343590
Ave neighs/atom = 85.897500
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 = 313.097805442758, Press = 17.4131824083708
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13837.089   -13837.089   -13997.082   -13997.082     309.5183     309.5183    47896.853    47896.853    449.82153    449.82153 
   11000   -13830.133   -13830.133    -13992.57    -13992.57    314.24557    314.24557    47893.058    47893.058    1580.4832    1580.4832 
Loop time of 277.454 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.311 ns/day, 77.071 hours/ns, 3.604 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    | 276.46     | 276.46     | 276.46     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15603    | 0.15603    | 0.15603    |   0.0 |  0.06
Output  | 0.00017663 | 0.00017663 | 0.00017663 |   0.0 |  0.00
Modify  | 0.73277    | 0.73277    | 0.73277    |   0.0 |  0.26
Other   |            | 0.1024     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343644.0 ave      343644 max      343644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343644
Ave neighs/atom = 85.911000
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 = 313.184032811784, Press = 11.4176860205806
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13830.133   -13830.133    -13992.57    -13992.57    314.24557    314.24557    47893.058    47893.058    1580.4832    1580.4832 
   12000    -13838.49    -13838.49   -13996.489   -13996.489    305.65912    305.65912    47953.912    47953.912   -2051.6741   -2051.6741 
Loop time of 275.935 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.313 ns/day, 76.649 hours/ns, 3.624 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    | 274.96     | 274.96     | 274.96     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15489    | 0.15489    | 0.15489    |   0.0 |  0.06
Output  | 0.0001806  | 0.0001806  | 0.0001806  |   0.0 |  0.00
Modify  | 0.72292    | 0.72292    | 0.72292    |   0.0 |  0.26
Other   |            | 0.1018     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343686.0 ave      343686 max      343686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343686
Ave neighs/atom = 85.921500
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 = 313.152755845358, Press = 2.53388953484697
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -13838.49    -13838.49   -13996.489   -13996.489    305.65912    305.65912    47953.912    47953.912   -2051.6741   -2051.6741 
   13000   -13839.622   -13839.622   -13996.367   -13996.367    303.23397    303.23397    47953.023    47953.023   -2019.5357   -2019.5357 
Loop time of 285.976 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.302 ns/day, 79.438 hours/ns, 3.497 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    | 284.94     | 284.94     | 284.94     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15952    | 0.15952    | 0.15952    |   0.0 |  0.06
Output  | 0.00025774 | 0.00025774 | 0.00025774 |   0.0 |  0.00
Modify  | 0.76815    | 0.76815    | 0.76815    |   0.0 |  0.27
Other   |            | 0.1034     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343544.0 ave      343544 max      343544 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343544
Ave neighs/atom = 85.886000
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 = 313.181332932316, Press = 12.0430418223698
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13839.622   -13839.622   -13996.367   -13996.367    303.23397    303.23397    47953.023    47953.023   -2019.5357   -2019.5357 
   14000   -13832.359   -13832.359   -13996.459   -13996.459    317.46208    317.46208     47907.47     47907.47    141.21769    141.21769 
Loop time of 285.955 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.302 ns/day, 79.432 hours/ns, 3.497 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    | 284.92     | 284.92     | 284.92     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16042    | 0.16042    | 0.16042    |   0.0 |  0.06
Output  | 0.00022627 | 0.00022627 | 0.00022627 |   0.0 |  0.00
Modify  | 0.76793    | 0.76793    | 0.76793    |   0.0 |  0.27
Other   |            | 0.1045     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343620.0 ave      343620 max      343620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343620
Ave neighs/atom = 85.905000
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 = 312.964532673761, Press = 7.74077832627408
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13832.359   -13832.359   -13996.459   -13996.459    317.46208    317.46208     47907.47     47907.47    141.21769    141.21769 
   15000   -13833.901   -13833.901   -13993.291   -13993.291    308.35001    308.35001    47892.515    47892.515    1279.8711    1279.8711 
Loop time of 283.595 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.305 ns/day, 78.776 hours/ns, 3.526 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    | 282.58     | 282.58     | 282.58     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15757    | 0.15757    | 0.15757    |   0.0 |  0.06
Output  | 0.00045037 | 0.00045037 | 0.00045037 |   0.0 |  0.00
Modify  | 0.75592    | 0.75592    | 0.75592    |   0.0 |  0.27
Other   |            | 0.1031     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343626.0 ave      343626 max      343626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343626
Ave neighs/atom = 85.906500
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 = 312.925015910852, Press = 5.8793311586986
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13833.901   -13833.901   -13993.291   -13993.291    308.35001    308.35001    47892.515    47892.515    1279.8711    1279.8711 
   16000   -13837.706   -13837.706    -13997.23    -13997.23    308.61056    308.61056    47927.473    47927.473   -1011.2473   -1011.2473 
Loop time of 284.455 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.304 ns/day, 79.015 hours/ns, 3.515 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    | 283.43     | 283.43     | 283.43     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15899    | 0.15899    | 0.15899    |   0.0 |  0.06
Output  | 0.00017852 | 0.00017852 | 0.00017852 |   0.0 |  0.00
Modify  | 0.76107    | 0.76107    | 0.76107    |   0.0 |  0.27
Other   |            | 0.1036     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343738.0 ave      343738 max      343738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343738
Ave neighs/atom = 85.934500
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 = 313.098410355209, Press = 10.2349954233701
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13837.706   -13837.706    -13997.23    -13997.23    308.61056    308.61056    47927.473    47927.473   -1011.2473   -1011.2473 
   17000   -13829.797   -13829.797   -13992.846   -13992.846    315.42944    315.42944    47889.179    47889.179     1683.026     1683.026 
Loop time of 284.494 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.304 ns/day, 79.026 hours/ns, 3.515 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    | 283.47     | 283.47     | 283.47     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15874    | 0.15874    | 0.15874    |   0.0 |  0.06
Output  | 0.00017789 | 0.00017789 | 0.00017789 |   0.0 |  0.00
Modify  | 0.76376    | 0.76376    | 0.76376    |   0.0 |  0.27
Other   |            | 0.1042     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343634.0 ave      343634 max      343634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343634
Ave neighs/atom = 85.908500
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 = 313.159898611002, Press = 7.08215459389742
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13829.797   -13829.797   -13992.846   -13992.846    315.42944    315.42944    47889.179    47889.179     1683.026     1683.026 
   18000   -13835.859   -13835.859    -13994.91    -13994.91    307.69392    307.69392    47859.092    47859.092    2484.8042    2484.8042 
Loop time of 282.881 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.305 ns/day, 78.578 hours/ns, 3.535 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    | 281.86     | 281.86     | 281.86     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15879    | 0.15879    | 0.15879    |   0.0 |  0.06
Output  | 0.0001758  | 0.0001758  | 0.0001758  |   0.0 |  0.00
Modify  | 0.75706    | 0.75706    | 0.75706    |   0.0 |  0.27
Other   |            | 0.1048     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343640.0 ave      343640 max      343640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343640
Ave neighs/atom = 85.910000
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 = 313.142641815162, Press = -0.27194533694032
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13835.859   -13835.859    -13994.91    -13994.91    307.69392    307.69392    47859.092    47859.092    2484.8042    2484.8042 
   19000   -13832.318   -13832.318   -13991.671   -13991.671    308.27887    308.27887    47944.349    47944.349   -860.03139   -860.03139 
Loop time of 283.841 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.304 ns/day, 78.845 hours/ns, 3.523 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    | 282.82     | 282.82     | 282.82     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15865    | 0.15865    | 0.15865    |   0.0 |  0.06
Output  | 0.00023589 | 0.00023589 | 0.00023589 |   0.0 |  0.00
Modify  | 0.75388    | 0.75388    | 0.75388    |   0.0 |  0.27
Other   |            | 0.1042     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343780.0 ave      343780 max      343780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343780
Ave neighs/atom = 85.945000
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 = 313.08316462543, Press = 2.20657159126843
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13832.318   -13832.318   -13991.671   -13991.671    308.27887    308.27887    47944.349    47944.349   -860.03139   -860.03139 
   20000   -13837.491   -13837.491   -13997.662   -13997.662    309.86087    309.86087    47915.823    47915.823   -565.88051   -565.88051 
Loop time of 275.489 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.314 ns/day, 76.525 hours/ns, 3.630 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    | 274.5      | 274.5      | 274.5      |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1556     | 0.1556     | 0.1556     |   0.0 |  0.06
Output  | 0.00017574 | 0.00017574 | 0.00017574 |   0.0 |  0.00
Modify  | 0.72695    | 0.72695    | 0.72695    |   0.0 |  0.26
Other   |            | 0.1011     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343572.0 ave      343572 max      343572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343572
Ave neighs/atom = 85.893000
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 = 313.08240415364, Press = 4.03440750602877
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13837.491   -13837.491   -13997.662   -13997.662    309.86087    309.86087    47915.823    47915.823   -565.88051   -565.88051 
   21000   -13830.479   -13830.479   -13995.262   -13995.262    318.78275    318.78275     47928.62     47928.62   -574.36579   -574.36579 
Loop time of 279.037 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.310 ns/day, 77.510 hours/ns, 3.584 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    | 278.03     | 278.03     | 278.03     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15704    | 0.15704    | 0.15704    |   0.0 |  0.06
Output  | 0.00024157 | 0.00024157 | 0.00024157 |   0.0 |  0.00
Modify  | 0.74298    | 0.74298    | 0.74298    |   0.0 |  0.27
Other   |            | 0.1029     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343572.0 ave      343572 max      343572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343572
Ave neighs/atom = 85.893000
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 = 313.062984535547, Press = 2.50952815244678
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13830.479   -13830.479   -13995.262   -13995.262    318.78275    318.78275     47928.62     47928.62   -574.36579   -574.36579 
   22000   -13834.718   -13834.718   -13995.988   -13995.988    311.98874    311.98874    47871.555    47871.555      1803.98      1803.98 
Loop time of 283.891 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.304 ns/day, 78.858 hours/ns, 3.522 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    | 282.88     | 282.88     | 282.88     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15673    | 0.15673    | 0.15673    |   0.0 |  0.06
Output  | 0.00028878 | 0.00028878 | 0.00028878 |   0.0 |  0.00
Modify  | 0.75323    | 0.75323    | 0.75323    |   0.0 |  0.27
Other   |            | 0.104      |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343582.0 ave      343582 max      343582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343582
Ave neighs/atom = 85.895500
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 = 313.192783000872, Press = 6.75997444535267
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13834.718   -13834.718   -13995.988   -13995.988    311.98874    311.98874    47871.555    47871.555      1803.98      1803.98 
   23000   -13835.865   -13835.865    -13995.93    -13995.93    309.65723    309.65723    47910.501    47910.501   -70.812367   -70.812367 
Loop time of 274.623 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.315 ns/day, 76.284 hours/ns, 3.641 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    | 273.64     | 273.64     | 273.64     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15356    | 0.15356    | 0.15356    |   0.0 |  0.06
Output  | 0.00028221 | 0.00028221 | 0.00028221 |   0.0 |  0.00
Modify  | 0.72556    | 0.72556    | 0.72556    |   0.0 |  0.26
Other   |            | 0.1017     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343690.0 ave      343690 max      343690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343690
Ave neighs/atom = 85.922500
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 = 313.155660763459, Press = 1.09270430941998
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13835.865   -13835.865    -13995.93    -13995.93    309.65723    309.65723    47910.501    47910.501   -70.812367   -70.812367 
   24000   -13836.529   -13836.529   -13999.009   -13999.009     314.3279     314.3279    47915.899    47915.899   -785.11689   -785.11689 
Loop time of 272.273 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.317 ns/day, 75.631 hours/ns, 3.673 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    | 271.3      | 271.3      | 271.3      |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15234    | 0.15234    | 0.15234    |   0.0 |  0.06
Output  | 0.00027461 | 0.00027461 | 0.00027461 |   0.0 |  0.00
Modify  | 0.71569    | 0.71569    | 0.71569    |   0.0 |  0.26
Other   |            | 0.1007     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343702.0 ave      343702 max      343702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343702
Ave neighs/atom = 85.925500
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 = 313.086201966575, Press = 4.62140657202155
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13836.529   -13836.529   -13999.009   -13999.009     314.3279     314.3279    47915.899    47915.899   -785.11689   -785.11689 
   25000   -13833.934   -13833.934   -13997.649   -13997.649    316.71702    316.71702    47898.352    47898.352    342.27368    342.27368 
Loop time of 273.456 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.316 ns/day, 75.960 hours/ns, 3.657 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    | 272.49     | 272.49     | 272.49     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15384    | 0.15384    | 0.15384    |   0.0 |  0.06
Output  | 0.00017671 | 0.00017671 | 0.00017671 |   0.0 |  0.00
Modify  | 0.71602    | 0.71602    | 0.71602    |   0.0 |  0.26
Other   |            | 0.1006     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343662.0 ave      343662 max      343662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343662
Ave neighs/atom = 85.915500
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 = 313.077655758915, Press = 3.11351948017547
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13833.934   -13833.934   -13997.649   -13997.649    316.71702    316.71702    47898.352    47898.352    342.27368    342.27368 
   26000   -13836.813   -13836.813   -13996.845   -13996.845    309.59271    309.59271    47888.227    47888.227    881.49295    881.49295 
Loop time of 273.255 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.316 ns/day, 75.904 hours/ns, 3.660 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    | 272.28     | 272.28     | 272.28     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15417    | 0.15417    | 0.15417    |   0.0 |  0.06
Output  | 0.00017652 | 0.00017652 | 0.00017652 |   0.0 |  0.00
Modify  | 0.71682    | 0.71682    | 0.71682    |   0.0 |  0.26
Other   |            | 0.1015     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343664.0 ave      343664 max      343664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343664
Ave neighs/atom = 85.916000
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 = 313.078025790993, Press = 2.43899888726033
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13836.813   -13836.813   -13996.845   -13996.845    309.59271    309.59271    47888.227    47888.227    881.49295    881.49295 
   27000   -13830.027   -13830.027   -13993.105   -13993.105    315.48524    315.48524    47942.451    47942.451   -890.02906   -890.02906 
Loop time of 276.838 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.312 ns/day, 76.899 hours/ns, 3.612 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    | 275.85     | 275.85     | 275.85     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15524    | 0.15524    | 0.15524    |   0.0 |  0.06
Output  | 0.0001938  | 0.0001938  | 0.0001938  |   0.0 |  0.00
Modify  | 0.72994    | 0.72994    | 0.72994    |   0.0 |  0.26
Other   |            | 0.1016     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343628.0 ave      343628 max      343628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343628
Ave neighs/atom = 85.907000
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 = 313.13359189159, Press = -0.708860887374674
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13830.027   -13830.027   -13993.105   -13993.105    315.48524    315.48524    47942.451    47942.451   -890.02906   -890.02906 
   28000   -13834.972   -13834.972   -13996.085   -13996.085    311.68424    311.68424    47946.154    47946.154   -1494.9467   -1494.9467 
Loop time of 275.34 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.314 ns/day, 76.483 hours/ns, 3.632 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    | 274.36     | 274.36     | 274.36     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15466    | 0.15466    | 0.15466    |   0.0 |  0.06
Output  | 0.00017278 | 0.00017278 | 0.00017278 |   0.0 |  0.00
Modify  | 0.71915    | 0.71915    | 0.71915    |   0.0 |  0.26
Other   |            | 0.1014     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343594.0 ave      343594 max      343594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343594
Ave neighs/atom = 85.898500
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 = 313.100196531764, Press = 0.459949466514999
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13834.972   -13834.972   -13996.085   -13996.085    311.68424    311.68424    47946.154    47946.154   -1494.9467   -1494.9467 
   29000   -13831.976   -13831.976    -13995.72    -13995.72    316.77413    316.77413    47919.729    47919.729   -249.31351   -249.31351 
Loop time of 276.814 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.312 ns/day, 76.893 hours/ns, 3.613 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    | 275.83     | 275.83     | 275.83     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15473    | 0.15473    | 0.15473    |   0.0 |  0.06
Output  | 0.00017858 | 0.00017858 | 0.00017858 |   0.0 |  0.00
Modify  | 0.72986    | 0.72986    | 0.72986    |   0.0 |  0.26
Other   |            | 0.1021     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343588.0 ave      343588 max      343588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343588
Ave neighs/atom = 85.897000
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 = 313.153853976195, Press = 3.55080016844039
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13831.976   -13831.976    -13995.72    -13995.72    316.77413    316.77413    47919.729    47919.729   -249.31351   -249.31351 
   30000   -13836.546   -13836.546   -13997.642   -13997.642     311.6505     311.6505    47904.642    47904.642    51.795393    51.795393 
Loop time of 284.8 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.303 ns/day, 79.111 hours/ns, 3.511 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    | 283.76     | 283.76     | 283.76     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16082    | 0.16082    | 0.16082    |   0.0 |  0.06
Output  | 0.00017821 | 0.00017821 | 0.00017821 |   0.0 |  0.00
Modify  | 0.77399    | 0.77399    | 0.77399    |   0.0 |  0.27
Other   |            | 0.1047     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343610.0 ave      343610 max      343610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343610
Ave neighs/atom = 85.902500
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 = 313.215925643712, Press = 1.82886452127075
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13836.546   -13836.546   -13997.642   -13997.642     311.6505     311.6505    47904.642    47904.642    51.795393    51.795393 
   31000   -13829.185   -13829.185   -13994.345   -13994.345    319.51394    319.51394    47896.158    47896.158    1110.5715    1110.5715 
Loop time of 273.983 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.315 ns/day, 76.107 hours/ns, 3.650 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    | 273        | 273        | 273        |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15571    | 0.15571    | 0.15571    |   0.0 |  0.06
Output  | 0.00017559 | 0.00017559 | 0.00017559 |   0.0 |  0.00
Modify  | 0.72372    | 0.72372    | 0.72372    |   0.0 |  0.26
Other   |            | 0.1013     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343622.0 ave      343622 max      343622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343622
Ave neighs/atom = 85.905500
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 = 313.229764751051, Press = 3.90513093172495
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13829.185   -13829.185   -13994.345   -13994.345    319.51394    319.51394    47896.158    47896.158    1110.5715    1110.5715 
   32000   -13835.472   -13835.472   -13997.079   -13997.079    312.63978    312.63978    47870.972    47870.972    1693.9869    1693.9869 
Loop time of 273.044 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.316 ns/day, 75.846 hours/ns, 3.662 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    | 272.07     | 272.07     | 272.07     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15355    | 0.15355    | 0.15355    |   0.0 |  0.06
Output  | 0.00017665 | 0.00017665 | 0.00017665 |   0.0 |  0.00
Modify  | 0.71962    | 0.71962    | 0.71962    |   0.0 |  0.26
Other   |            | 0.1015     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343634.0 ave      343634 max      343634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343634
Ave neighs/atom = 85.908500
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 = 313.225504057195, Press = 0.869138749174852
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13835.472   -13835.472   -13997.079   -13997.079    312.63978    312.63978    47870.972    47870.972    1693.9869    1693.9869 
   33000   -13834.356   -13834.356   -13995.085   -13995.085    310.94169    310.94169    47955.296    47955.296   -1807.3185   -1807.3185 
Loop time of 275.925 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.313 ns/day, 76.646 hours/ns, 3.624 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    | 274.94     | 274.94     | 274.94     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15556    | 0.15556    | 0.15556    |   0.0 |  0.06
Output  | 0.0001773  | 0.0001773  | 0.0001773  |   0.0 |  0.00
Modify  | 0.7264     | 0.7264     | 0.7264     |   0.0 |  0.26
Other   |            | 0.1025     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343676.0 ave      343676 max      343676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343676
Ave neighs/atom = 85.919000
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 = 313.24602609475, Press = -0.595320045229404
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13834.356   -13834.356   -13995.085   -13995.085    310.94169    310.94169    47955.296    47955.296   -1807.3185   -1807.3185 
   34000   -13832.578   -13832.578   -13998.099   -13998.099    320.21284    320.21284    47913.036    47913.036   -313.83082   -313.83082 
Loop time of 279.052 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.310 ns/day, 77.515 hours/ns, 3.584 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    | 278.06     | 278.06     | 278.06     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15694    | 0.15694    | 0.15694    |   0.0 |  0.06
Output  | 0.00017895 | 0.00017895 | 0.00017895 |   0.0 |  0.00
Modify  | 0.73564    | 0.73564    | 0.73564    |   0.0 |  0.26
Other   |            | 0.102      |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343678.0 ave      343678 max      343678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343678
Ave neighs/atom = 85.919500
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 = 313.233691694879, Press = 2.50540783274694
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13832.578   -13832.578   -13998.099   -13998.099    320.21284    320.21284    47913.036    47913.036   -313.83082   -313.83082 
   35000   -13834.377   -13834.377   -13994.484   -13994.484    309.73754    309.73754    47932.014    47932.014   -796.07381   -796.07381 
Loop time of 271.43 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.318 ns/day, 75.397 hours/ns, 3.684 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    | 270.46     | 270.46     | 270.46     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15176    | 0.15176    | 0.15176    |   0.0 |  0.06
Output  | 0.00017353 | 0.00017353 | 0.00017353 |   0.0 |  0.00
Modify  | 0.71529    | 0.71529    | 0.71529    |   0.0 |  0.26
Other   |            | 0.1001     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343682.0 ave      343682 max      343682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343682
Ave neighs/atom = 85.920500
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 = 313.233829682375, Press = 1.55277063539656
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13834.377   -13834.377   -13994.484   -13994.484    309.73754    309.73754    47932.014    47932.014   -796.07381   -796.07381 
   36000    -13840.03    -13840.03   -13998.761   -13998.761    307.07579    307.07579    47919.088    47919.088   -880.35259   -880.35259 
Loop time of 270.639 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.319 ns/day, 75.177 hours/ns, 3.695 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    | 269.68     | 269.68     | 269.68     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15198    | 0.15198    | 0.15198    |   0.0 |  0.06
Output  | 0.00018988 | 0.00018988 | 0.00018988 |   0.0 |  0.00
Modify  | 0.70496    | 0.70496    | 0.70496    |   0.0 |  0.26
Other   |            | 0.1        |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343718.0 ave      343718 max      343718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343718
Ave neighs/atom = 85.929500
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 = 313.194100907117, Press = 2.03178010704265
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000    -13840.03    -13840.03   -13998.761   -13998.761    307.07579    307.07579    47919.088    47919.088   -880.35259   -880.35259 
   37000   -13831.133   -13831.133   -13994.613   -13994.613    316.26339    316.26339    47893.008    47893.008    1030.8348    1030.8348 
Loop time of 278.762 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.310 ns/day, 77.434 hours/ns, 3.587 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    | 277.76     | 277.76     | 277.76     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15692    | 0.15692    | 0.15692    |   0.0 |  0.06
Output  | 0.00017433 | 0.00017433 | 0.00017433 |   0.0 |  0.00
Modify  | 0.73829    | 0.73829    | 0.73829    |   0.0 |  0.26
Other   |            | 0.1035     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343652.0 ave      343652 max      343652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343652
Ave neighs/atom = 85.913000
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 = 313.176159956457, Press = 2.28781860235469
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -13831.133   -13831.133   -13994.613   -13994.613    316.26339    316.26339    47893.008    47893.008    1030.8348    1030.8348 
   38000   -13830.855   -13830.855   -13992.442   -13992.442    312.60212    312.60212    47948.107    47948.107   -1129.6143   -1129.6143 
Loop time of 275.315 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.314 ns/day, 76.476 hours/ns, 3.632 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    | 274.34     | 274.34     | 274.34     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15358    | 0.15358    | 0.15358    |   0.0 |  0.06
Output  | 0.00017569 | 0.00017569 | 0.00017569 |   0.0 |  0.00
Modify  | 0.72346    | 0.72346    | 0.72346    |   0.0 |  0.26
Other   |            | 0.102      |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343810.0 ave      343810 max      343810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343810
Ave neighs/atom = 85.952500
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 = 313.199882245593, Press = 1.79016174694395
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -13830.855   -13830.855   -13992.442   -13992.442    312.60212    312.60212    47948.107    47948.107   -1129.6143   -1129.6143 
   39000   -13834.259   -13834.259    -13996.41    -13996.41     313.6916     313.6916    47923.492    47923.492   -775.74646   -775.74646 
Loop time of 275.959 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.313 ns/day, 76.655 hours/ns, 3.624 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    | 274.98     | 274.98     | 274.98     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15309    | 0.15309    | 0.15309    |   0.0 |  0.06
Output  | 0.00017653 | 0.00017653 | 0.00017653 |   0.0 |  0.00
Modify  | 0.72505    | 0.72505    | 0.72505    |   0.0 |  0.26
Other   |            | 0.1012     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343652.0 ave      343652 max      343652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343652
Ave neighs/atom = 85.913000
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 = 313.223684499457, Press = 1.74204960126866
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -13834.259   -13834.259    -13996.41    -13996.41     313.6916     313.6916    47923.492    47923.492   -775.74646   -775.74646 
   40000   -13835.955   -13835.955   -13996.404   -13996.404    310.40021    310.40021    47935.621    47935.621   -1343.3184   -1343.3184 
Loop time of 272.953 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.317 ns/day, 75.820 hours/ns, 3.664 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    | 271.98     | 271.98     | 271.98     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15126    | 0.15126    | 0.15126    |   0.0 |  0.06
Output  | 0.00017528 | 0.00017528 | 0.00017528 |   0.0 |  0.00
Modify  | 0.71542    | 0.71542    | 0.71542    |   0.0 |  0.26
Other   |            | 0.1017     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343660.0 ave      343660 max      343660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343660
Ave neighs/atom = 85.915000
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 = 313.233150805627, Press = 1.33744328286833
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -13835.955   -13835.955   -13996.404   -13996.404    310.40021    310.40021    47935.621    47935.621   -1343.3184   -1343.3184 
   41000   -13834.043   -13834.043   -13993.158   -13993.158    307.81772    307.81772    47873.179    47873.179    2092.7334    2092.7334 
Loop time of 272.725 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.317 ns/day, 75.757 hours/ns, 3.667 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    | 271.76     | 271.76     | 271.76     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15271    | 0.15271    | 0.15271    |   0.0 |  0.06
Output  | 0.00044635 | 0.00044635 | 0.00044635 |   0.0 |  0.00
Modify  | 0.71547    | 0.71547    | 0.71547    |   0.0 |  0.26
Other   |            | 0.1017     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343688.0 ave      343688 max      343688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343688
Ave neighs/atom = 85.922000
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 = 313.207889864458, Press = 1.39382008766775
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -13834.043   -13834.043   -13993.158   -13993.158    307.81772    307.81772    47873.179    47873.179    2092.7334    2092.7334 
   42000    -13837.86    -13837.86   -13997.907   -13997.907    309.62144    309.62144    47850.323    47850.323    2260.5328    2260.5328 
Loop time of 275.723 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.313 ns/day, 76.590 hours/ns, 3.627 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    | 274.74     | 274.74     | 274.74     |   0.0 | 99.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1535     | 0.1535     | 0.1535     |   0.0 |  0.06
Output  | 0.00017446 | 0.00017446 | 0.00017446 |   0.0 |  0.00
Modify  | 0.72772    | 0.72772    | 0.72772    |   0.0 |  0.26
Other   |            | 0.102      |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      343694.0 ave      343694 max      343694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343694
Ave neighs/atom = 85.923500
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
47911.0055113833

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0