# 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 3.917371556162834*${_u_distance}
variable latticeconst_converted equal 3.917371556162834*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.91737155616283
Lattice spacing in x,y,z = 3.9173716 3.9173716 3.9173716
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 (39.173716 39.173716 39.173716)
  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 (39.173716 39.173716 39.173716)
  create_atoms CPU = 0.004 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_PtTi__MO_280985530673_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 60115.2000702143    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.2000702143/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.2000702143/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60115.2000702143/(1*1*${_u_distance})
variable      V0_metal equal 60115.2000702143/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60115.2000702143*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60115.2000702143 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_280985530673_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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -22907.791   -22907.791       -23080       -23080       333.15       333.15      60115.2      60115.2     3059.775     3059.775 
    1000   -22727.252   -22727.252   -22909.134   -22909.134    351.86297    351.86297      60793.1      60793.1   -3709.8385   -3709.8385 
Loop time of 250.618 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.345 ns/day, 69.616 hours/ns, 3.990 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    | 249.61     | 249.61     | 249.61     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15879    | 0.15879    | 0.15879    |   0.0 |  0.06
Output  | 0.00022328 | 0.00022328 | 0.00022328 |   0.0 |  0.00
Modify  | 0.74632    | 0.74632    | 0.74632    |   0.0 |  0.30
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:      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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -22727.252   -22727.252   -22909.134   -22909.134    351.86297    351.86297      60793.1      60793.1   -3709.8385   -3709.8385 
    2000   -22736.054   -22736.054   -22913.154   -22913.154    342.61214    342.61214    60708.229    60708.229   -525.31882   -525.31882 
Loop time of 269.27 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.321 ns/day, 74.797 hours/ns, 3.714 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    | 268.15     | 268.15     | 268.15     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16984    | 0.16984    | 0.16984    |   0.0 |  0.06
Output  | 0.00021647 | 0.00021647 | 0.00021647 |   0.0 |  0.00
Modify  | 0.83701    | 0.83701    | 0.83701    |   0.0 |  0.31
Other   |            | 0.1079     |            |       |  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:      326364.0 ave      326364 max      326364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326364
Ave neighs/atom = 81.591000
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -22736.054   -22736.054   -22913.154   -22913.154    342.61214    342.61214    60708.229    60708.229   -525.31882   -525.31882 
    3000   -22738.201   -22738.201   -22913.914   -22913.914    339.92748    339.92748    60709.687    60709.687   -759.35459   -759.35459 
Loop time of 263.834 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.327 ns/day, 73.287 hours/ns, 3.790 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    | 262.78     | 262.78     | 262.78     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16644    | 0.16644    | 0.16644    |   0.0 |  0.06
Output  | 0.00021264 | 0.00021264 | 0.00021264 |   0.0 |  0.00
Modify  | 0.78824    | 0.78824    | 0.78824    |   0.0 |  0.30
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:      326902.0 ave      326902 max      326902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326902
Ave neighs/atom = 81.725500
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -22738.201   -22738.201   -22913.914   -22913.914    339.92748    339.92748    60709.687    60709.687   -759.35459   -759.35459 
    4000   -22732.743   -22732.743   -22909.708   -22909.708    342.35041    342.35041    60694.946    60694.946    835.29626    835.29626 
Loop time of 230.898 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.374 ns/day, 64.138 hours/ns, 4.331 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    | 230.02     | 230.02     | 230.02     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14867    | 0.14867    | 0.14867    |   0.0 |  0.06
Output  | 0.00021481 | 0.00021481 | 0.00021481 |   0.0 |  0.00
Modify  | 0.64174    | 0.64174    | 0.64174    |   0.0 |  0.28
Other   |            | 0.09151    |            |       |  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:      326742.0 ave      326742 max      326742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326742
Ave neighs/atom = 81.685500
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -22732.743   -22732.743   -22909.708   -22909.708    342.35041    342.35041    60694.946    60694.946    835.29626    835.29626 
    5000   -22738.273   -22738.273   -22906.813   -22906.813    326.05207    326.05207    60703.787    60703.787    378.62135    378.62135 
Loop time of 236.692 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.365 ns/day, 65.748 hours/ns, 4.225 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    | 235.76     | 235.76     | 235.76     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15269    | 0.15269    | 0.15269    |   0.0 |  0.06
Output  | 0.00022629 | 0.00022629 | 0.00022629 |   0.0 |  0.00
Modify  | 0.68287    | 0.68287    | 0.68287    |   0.0 |  0.29
Other   |            | 0.09572    |            |       |  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:      326936.0 ave      326936 max      326936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326936
Ave neighs/atom = 81.734000
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 = 335.649616783677, Press = 323.638581881024
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -22738.273   -22738.273   -22906.813   -22906.813    326.05207    326.05207    60703.787    60703.787    378.62135    378.62135 
    6000   -22737.637   -22737.637    -22911.02    -22911.02    335.41966    335.41966    60683.166    60683.166    957.09403    957.09403 
Loop time of 257.597 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.335 ns/day, 71.555 hours/ns, 3.882 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    | 256.57     | 256.57     | 256.57     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15923    | 0.15923    | 0.15923    |   0.0 |  0.06
Output  | 0.00022655 | 0.00022655 | 0.00022655 |   0.0 |  0.00
Modify  | 0.76318    | 0.76318    | 0.76318    |   0.0 |  0.30
Other   |            | 0.1005     |            |       |  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:      326804.0 ave      326804 max      326804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326804
Ave neighs/atom = 81.701000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.595166390464, Press = -13.4420912649412
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -22737.637   -22737.637    -22911.02    -22911.02    335.41966    335.41966    60683.166    60683.166    957.09403    957.09403 
    7000   -22733.996   -22733.996    -22907.92    -22907.92    336.46831    336.46831    60721.483    60721.483   -450.12787   -450.12787 
Loop time of 240.554 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.359 ns/day, 66.820 hours/ns, 4.157 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    | 239.58     | 239.58     | 239.58     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15504    | 0.15504    | 0.15504    |   0.0 |  0.06
Output  | 0.00018086 | 0.00018086 | 0.00018086 |   0.0 |  0.00
Modify  | 0.71842    | 0.71842    | 0.71842    |   0.0 |  0.30
Other   |            | 0.09683    |            |       |  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:      326988.0 ave      326988 max      326988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326988
Ave neighs/atom = 81.747000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.972777973184, Press = 0.691561868521316
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -22733.996   -22733.996    -22907.92    -22907.92    336.46831    336.46831    60721.483    60721.483   -450.12787   -450.12787 
    8000   -22738.779   -22738.779   -22910.184   -22910.184    331.59347    331.59347    60701.369    60701.369    246.57863    246.57863 
Loop time of 250.222 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.345 ns/day, 69.506 hours/ns, 3.996 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    | 249.19     | 249.19     | 249.19     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16247    | 0.16247    | 0.16247    |   0.0 |  0.06
Output  | 0.00017735 | 0.00017735 | 0.00017735 |   0.0 |  0.00
Modify  | 0.76761    | 0.76761    | 0.76761    |   0.0 |  0.31
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:      326696.0 ave      326696 max      326696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326696
Ave neighs/atom = 81.674000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.230956001465, Press = -15.1090077625588
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -22738.779   -22738.779   -22910.184   -22910.184    331.59347    331.59347    60701.369    60701.369    246.57863    246.57863 
    9000   -22732.156   -22732.156   -22908.229   -22908.229     340.6235     340.6235    60665.572    60665.572    2131.3426    2131.3426 
Loop time of 269.325 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.321 ns/day, 74.813 hours/ns, 3.713 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    | 268.21     | 268.21     | 268.21     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16654    | 0.16654    | 0.16654    |   0.0 |  0.06
Output  | 0.00027445 | 0.00027445 | 0.00027445 |   0.0 |  0.00
Modify  | 0.83912    | 0.83912    | 0.83912    |   0.0 |  0.31
Other   |            | 0.1067     |            |       |  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:      326820.0 ave      326820 max      326820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326820
Ave neighs/atom = 81.705000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.421332643627, Press = 5.19288343706125
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -22732.156   -22732.156   -22908.229   -22908.229     340.6235     340.6235    60665.572    60665.572    2131.3426    2131.3426 
   10000   -22738.882   -22738.882   -22909.913   -22909.913     330.8712     330.8712    60748.361    60748.361   -1982.6363   -1982.6363 
Loop time of 249.727 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.346 ns/day, 69.369 hours/ns, 4.004 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    | 248.74     | 248.74     | 248.74     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15623    | 0.15623    | 0.15623    |   0.0 |  0.06
Output  | 0.0001779  | 0.0001779  | 0.0001779  |   0.0 |  0.00
Modify  | 0.73379    | 0.73379    | 0.73379    |   0.0 |  0.29
Other   |            | 0.09727    |            |       |  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:      327078.0 ave      327078 max      327078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327078
Ave neighs/atom = 81.769500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.762933561235, Press = -4.45654365682329
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -22738.882   -22738.882   -22909.913   -22909.913     330.8712     330.8712    60748.361    60748.361   -1982.6363   -1982.6363 
   11000   -22732.408   -22732.408   -22906.031   -22906.031    335.88526    335.88526    60700.944    60700.944    836.72723    836.72723 
Loop time of 231.671 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.373 ns/day, 64.353 hours/ns, 4.316 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    | 230.76     | 230.76     | 230.76     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1493     | 0.1493     | 0.1493     |   0.0 |  0.06
Output  | 0.00018016 | 0.00018016 | 0.00018016 |   0.0 |  0.00
Modify  | 0.66709    | 0.66709    | 0.66709    |   0.0 |  0.29
Other   |            | 0.0936     |            |       |  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:      326604.0 ave      326604 max      326604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326604
Ave neighs/atom = 81.651000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.640690705039, Press = -11.2870472615983
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -22732.408   -22732.408   -22906.031   -22906.031    335.88526    335.88526    60700.944    60700.944    836.72723    836.72723 
   12000   -22738.943   -22738.943   -22911.471   -22911.471    333.76689    333.76689    60711.355    60711.355   -379.72249   -379.72249 
Loop time of 231.458 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.373 ns/day, 64.294 hours/ns, 4.320 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    | 230.55     | 230.55     | 230.55     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15038    | 0.15038    | 0.15038    |   0.0 |  0.06
Output  | 0.00023183 | 0.00023183 | 0.00023183 |   0.0 |  0.00
Modify  | 0.66511    | 0.66511    | 0.66511    |   0.0 |  0.29
Other   |            | 0.09252    |            |       |  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:      326870.0 ave      326870 max      326870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326870
Ave neighs/atom = 81.717500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.658839010475, Press = 4.76174185020192
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -22738.943   -22738.943   -22911.471   -22911.471    333.76689    333.76689    60711.355    60711.355   -379.72249   -379.72249 
   13000   -22732.365   -22732.365   -22907.001   -22907.001    337.84538    337.84538    60758.563    60758.563    -1946.952    -1946.952 
Loop time of 231.222 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.374 ns/day, 64.228 hours/ns, 4.325 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    | 230.32     | 230.32     | 230.32     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14736    | 0.14736    | 0.14736    |   0.0 |  0.06
Output  | 0.00017946 | 0.00017946 | 0.00017946 |   0.0 |  0.00
Modify  | 0.66551    | 0.66551    | 0.66551    |   0.0 |  0.29
Other   |            | 0.09226    |            |       |  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:      326774.0 ave      326774 max      326774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326774
Ave neighs/atom = 81.693500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.781318509585, Press = -1.52234005510972
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -22732.365   -22732.365   -22907.001   -22907.001    337.84538    337.84538    60758.563    60758.563    -1946.952    -1946.952 
   14000   -22737.038   -22737.038   -22909.505   -22909.505    333.64733    333.64733    60678.536    60678.536    1271.6522    1271.6522 
Loop time of 231.465 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.373 ns/day, 64.296 hours/ns, 4.320 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 230.56     | 230.56     | 230.56     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14873    | 0.14873    | 0.14873    |   0.0 |  0.06
Output  | 0.00019554 | 0.00019554 | 0.00019554 |   0.0 |  0.00
Modify  | 0.66664    | 0.66664    | 0.66664    |   0.0 |  0.29
Other   |            | 0.09371    |            |       |  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:      326724.0 ave      326724 max      326724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326724
Ave neighs/atom = 81.681000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.94948737285, Press = -2.5837138490622
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -22737.038   -22737.038   -22909.505   -22909.505    333.64733    333.64733    60678.536    60678.536    1271.6522    1271.6522 
   15000   -22739.723   -22739.723   -22909.567   -22909.567    328.57441    328.57441    60728.182    60728.182   -1006.9297   -1006.9297 
Loop time of 231.747 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.373 ns/day, 64.374 hours/ns, 4.315 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    | 230.84     | 230.84     | 230.84     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14843    | 0.14843    | 0.14843    |   0.0 |  0.06
Output  | 0.00044821 | 0.00044821 | 0.00044821 |   0.0 |  0.00
Modify  | 0.66783    | 0.66783    | 0.66783    |   0.0 |  0.29
Other   |            | 0.09299    |            |       |  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:      327084.0 ave      327084 max      327084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327084
Ave neighs/atom = 81.771000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.884441195479, Press = 2.59740535887493
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -22739.723   -22739.723   -22909.567   -22909.567    328.57441    328.57441    60728.182    60728.182   -1006.9297   -1006.9297 
   16000   -22735.851   -22735.851   -22907.966   -22907.966    332.96758    332.96758    60732.236    60732.236   -963.36239   -963.36239 
Loop time of 230.47 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.375 ns/day, 64.019 hours/ns, 4.339 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    | 229.56     | 229.56     | 229.56     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14901    | 0.14901    | 0.14901    |   0.0 |  0.06
Output  | 0.00017872 | 0.00017872 | 0.00017872 |   0.0 |  0.00
Modify  | 0.66383    | 0.66383    | 0.66383    |   0.0 |  0.29
Other   |            | 0.0928     |            |       |  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:      326646.0 ave      326646 max      326646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326646
Ave neighs/atom = 81.661500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.83280664423, Press = -4.36987414847759
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -22735.851   -22735.851   -22907.966   -22907.966    332.96758    332.96758    60732.236    60732.236   -963.36239   -963.36239 
   17000    -22736.94    -22736.94   -22908.008   -22908.008    330.94188    330.94188    60685.732    60685.732    1249.6278    1249.6278 
Loop time of 250.137 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.345 ns/day, 69.483 hours/ns, 3.998 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    | 249.12     | 249.12     | 249.12     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15836    | 0.15836    | 0.15836    |   0.0 |  0.06
Output  | 0.00023084 | 0.00023084 | 0.00023084 |   0.0 |  0.00
Modify  | 0.75763    | 0.75763    | 0.75763    |   0.0 |  0.30
Other   |            | 0.1005     |            |       |  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:      326752.0 ave      326752 max      326752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326752
Ave neighs/atom = 81.688000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.784863429657, Press = -0.222451931213795
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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    -22736.94    -22736.94   -22908.008   -22908.008    330.94188    330.94188    60685.732    60685.732    1249.6278    1249.6278 
   18000   -22730.826   -22730.826   -22905.396   -22905.396    337.71761    337.71761    60700.903    60700.903    970.24875    970.24875 
Loop time of 268.759 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.321 ns/day, 74.655 hours/ns, 3.721 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    | 267.66     | 267.66     | 267.66     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16689    | 0.16689    | 0.16689    |   0.0 |  0.06
Output  | 0.00017779 | 0.00017779 | 0.00017779 |   0.0 |  0.00
Modify  | 0.82926    | 0.82926    | 0.82926    |   0.0 |  0.31
Other   |            | 0.1059     |            |       |  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:      326984.0 ave      326984 max      326984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326984
Ave neighs/atom = 81.746000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.945520618876, Press = 0.609872905240825
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -22730.826   -22730.826   -22905.396   -22905.396    337.71761    337.71761    60700.903    60700.903    970.24875    970.24875 
   19000   -22735.161   -22735.161   -22909.081   -22909.081    336.46009    336.46009    60768.503    60768.503   -2675.2388   -2675.2388 
Loop time of 260.876 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.331 ns/day, 72.466 hours/ns, 3.833 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 259.83     | 259.83     | 259.83     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16347    | 0.16347    | 0.16347    |   0.0 |  0.06
Output  | 0.00017749 | 0.00017749 | 0.00017749 |   0.0 |  0.00
Modify  | 0.78274    | 0.78274    | 0.78274    |   0.0 |  0.30
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:      326830.0 ave      326830 max      326830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326830
Ave neighs/atom = 81.707500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.911882407602, Press = -3.15887546185787
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -22735.161   -22735.161   -22909.081   -22909.081    336.46009    336.46009    60768.503    60768.503   -2675.2388   -2675.2388 
   20000   -22737.991   -22737.991   -22911.567   -22911.567    335.79383    335.79383    60623.553    60623.553    3786.0678    3786.0678 
Loop time of 262.877 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.329 ns/day, 73.021 hours/ns, 3.804 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 261.79     | 261.79     | 261.79     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16644    | 0.16644    | 0.16644    |   0.0 |  0.06
Output  | 0.00018058 | 0.00018058 | 0.00018058 |   0.0 |  0.00
Modify  | 0.81871    | 0.81871    | 0.81871    |   0.0 |  0.31
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:      326584.0 ave      326584 max      326584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326584
Ave neighs/atom = 81.646000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.956971563118, Press = -3.43587844767893
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -22737.991   -22737.991   -22911.567   -22911.567    335.79383    335.79383    60623.553    60623.553    3786.0678    3786.0678 
   21000   -22739.586   -22739.586   -22910.867   -22910.867    331.35315    331.35315    60642.186    60642.186    2945.2541    2945.2541 
Loop time of 255.323 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.338 ns/day, 70.923 hours/ns, 3.917 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 254.29     | 254.29     | 254.29     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16085    | 0.16085    | 0.16085    |   0.0 |  0.06
Output  | 0.00017875 | 0.00017875 | 0.00017875 |   0.0 |  0.00
Modify  | 0.77505    | 0.77505    | 0.77505    |   0.0 |  0.30
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:      327188.0 ave      327188 max      327188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327188
Ave neighs/atom = 81.797000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.932478812414, Press = 2.83338896961975
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -22739.586   -22739.586   -22910.867   -22910.867    331.35315    331.35315    60642.186    60642.186    2945.2541    2945.2541 
   22000   -22739.072   -22739.072   -22910.552   -22910.552    331.73898    331.73898    60717.561    60717.561   -505.67271   -505.67271 
Loop time of 235.794 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.366 ns/day, 65.498 hours/ns, 4.241 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 234.85     | 234.85     | 234.85     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15176    | 0.15176    | 0.15176    |   0.0 |  0.06
Output  | 0.0001809  | 0.0001809  | 0.0001809  |   0.0 |  0.00
Modify  | 0.69298    | 0.69298    | 0.69298    |   0.0 |  0.29
Other   |            | 0.09499    |            |       |  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:      327266.0 ave      327266 max      327266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327266
Ave neighs/atom = 81.816500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.891459492088, Press = 0.81772516071216
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -22739.072   -22739.072   -22910.552   -22910.552    331.73898    331.73898    60717.561    60717.561   -505.67271   -505.67271 
   23000   -22735.854   -22735.854   -22909.402   -22909.402     335.7407     335.7407    60711.018    60711.018   -105.56656   -105.56656 
Loop time of 260.855 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.331 ns/day, 72.460 hours/ns, 3.834 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 259.77     | 259.77     | 259.77     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16537    | 0.16537    | 0.16537    |   0.0 |  0.06
Output  | 0.00027334 | 0.00027334 | 0.00027334 |   0.0 |  0.00
Modify  | 0.81849    | 0.81849    | 0.81849    |   0.0 |  0.31
Other   |            | 0.1037     |            |       |  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:      326774.0 ave      326774 max      326774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326774
Ave neighs/atom = 81.693500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.739656037072, Press = -0.902221272747202
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -22735.854   -22735.854   -22909.402   -22909.402     335.7407     335.7407    60711.018    60711.018   -105.56656   -105.56656 
   24000   -22738.532   -22738.532   -22909.624   -22909.624     330.9893     330.9893    60732.701    60732.701   -1244.1424   -1244.1424 
Loop time of 268.174 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.322 ns/day, 74.493 hours/ns, 3.729 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 267.09     | 267.09     | 267.09     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16543    | 0.16543    | 0.16543    |   0.0 |  0.06
Output  | 0.00017657 | 0.00017657 | 0.00017657 |   0.0 |  0.00
Modify  | 0.81529    | 0.81529    | 0.81529    |   0.0 |  0.30
Other   |            | 0.1037     |            |       |  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:      326592.0 ave      326592 max      326592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326592
Ave neighs/atom = 81.648000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.678026503325, Press = -2.25102522477324
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -22738.532   -22738.532   -22909.624   -22909.624     330.9893     330.9893    60732.701    60732.701   -1244.1424   -1244.1424 
   25000   -22736.225   -22736.225   -22907.842   -22907.842     332.0046     332.0046    60671.351    60671.351    1805.3748    1805.3748 
Loop time of 238.26 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.363 ns/day, 66.183 hours/ns, 4.197 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    | 237.32     | 237.32     | 237.32     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15016    | 0.15016    | 0.15016    |   0.0 |  0.06
Output  | 0.00018059 | 0.00018059 | 0.00018059 |   0.0 |  0.00
Modify  | 0.69563    | 0.69563    | 0.69563    |   0.0 |  0.29
Other   |            | 0.09648    |            |       |  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:      326666.0 ave      326666 max      326666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326666
Ave neighs/atom = 81.666500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.686871888728, Press = -2.51259465373256
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -22736.225   -22736.225   -22907.842   -22907.842     332.0046     332.0046    60671.351    60671.351    1805.3748    1805.3748 
   26000   -22740.125   -22740.125   -22910.918   -22910.918    330.41044    330.41044    60690.251    60690.251    515.62996    515.62996 
Loop time of 230.856 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.374 ns/day, 64.127 hours/ns, 4.332 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    | 229.95     | 229.95     | 229.95     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14908    | 0.14908    | 0.14908    |   0.0 |  0.06
Output  | 0.0001803  | 0.0001803  | 0.0001803  |   0.0 |  0.00
Modify  | 0.66216    | 0.66216    | 0.66216    |   0.0 |  0.29
Other   |            | 0.09339    |            |       |  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:      326906.0 ave      326906 max      326906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326906
Ave neighs/atom = 81.726500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.661409714845, Press = 1.70915903405827
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -22740.125   -22740.125   -22910.918   -22910.918    330.41044    330.41044    60690.251    60690.251    515.62996    515.62996 
   27000   -22734.293   -22734.293   -22906.092   -22906.092    332.35731    332.35731    60755.948    60755.948   -1826.9773   -1826.9773 
Loop time of 255.896 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.338 ns/day, 71.082 hours/ns, 3.908 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    | 254.85     | 254.85     | 254.85     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16054    | 0.16054    | 0.16054    |   0.0 |  0.06
Output  | 0.00018011 | 0.00018011 | 0.00018011 |   0.0 |  0.00
Modify  | 0.78159    | 0.78159    | 0.78159    |   0.0 |  0.31
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:      326880.0 ave      326880 max      326880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326880
Ave neighs/atom = 81.720000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.631119338214, Press = 0.0451170114780882
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -22734.293   -22734.293   -22906.092   -22906.092    332.35731    332.35731    60755.948    60755.948   -1826.9773   -1826.9773 
   28000    -22741.82    -22741.82   -22911.452   -22911.452    328.16491    328.16491    60706.445    60706.445   -286.18383   -286.18383 
Loop time of 268.249 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.322 ns/day, 74.514 hours/ns, 3.728 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    | 267.13     | 267.13     | 267.13     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16686    | 0.16686    | 0.16686    |   0.0 |  0.06
Output  | 0.0002292  | 0.0002292  | 0.0002292  |   0.0 |  0.00
Modify  | 0.84331    | 0.84331    | 0.84331    |   0.0 |  0.31
Other   |            | 0.1069     |            |       |  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:      326496.0 ave      326496 max      326496 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326496
Ave neighs/atom = 81.624000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.599046675216, Press = 0.189415989084333
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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    -22741.82    -22741.82   -22911.452   -22911.452    328.16491    328.16491    60706.445    60706.445   -286.18383   -286.18383 
   29000   -22736.305   -22736.305   -22908.813   -22908.813    333.72673    333.72673    60700.908    60700.908    462.47045    462.47045 
Loop time of 265.252 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.326 ns/day, 73.681 hours/ns, 3.770 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    | 264.16     | 264.16     | 264.16     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1648     | 0.1648     | 0.1648     |   0.0 |  0.06
Output  | 0.00017823 | 0.00017823 | 0.00017823 |   0.0 |  0.00
Modify  | 0.82355    | 0.82355    | 0.82355    |   0.0 |  0.31
Other   |            | 0.1053     |            |       |  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:      326758.0 ave      326758 max      326758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326758
Ave neighs/atom = 81.689500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.558377783029, Press = -1.1502812381698
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -22736.305   -22736.305   -22908.813   -22908.813    333.72673    333.72673    60700.908    60700.908    462.47045    462.47045 
   30000   -22743.764   -22743.764   -22912.795   -22912.795    327.00059    327.00059    60659.986    60659.986     1697.533     1697.533 
Loop time of 268.262 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.322 ns/day, 74.517 hours/ns, 3.728 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    | 267.15     | 267.15     | 267.15     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16615    | 0.16615    | 0.16615    |   0.0 |  0.06
Output  | 0.00027565 | 0.00027565 | 0.00027565 |   0.0 |  0.00
Modify  | 0.84328    | 0.84328    | 0.84328    |   0.0 |  0.31
Other   |            | 0.1052     |            |       |  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:      326892.0 ave      326892 max      326892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326892
Ave neighs/atom = 81.723000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.471045557883, Press = 1.63726539849155
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -22743.764   -22743.764   -22912.795   -22912.795    327.00059    327.00059    60659.986    60659.986     1697.533     1697.533 
   31000   -22736.936   -22736.936   -22906.269   -22906.269    327.58779    327.58779    60753.497    60753.497   -1779.6998   -1779.6998 
Loop time of 252.659 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.342 ns/day, 70.183 hours/ns, 3.958 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    | 251.63     | 251.63     | 251.63     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15834    | 0.15834    | 0.15834    |   0.0 |  0.06
Output  | 0.00028116 | 0.00028116 | 0.00028116 |   0.0 |  0.00
Modify  | 0.76618    | 0.76618    | 0.76618    |   0.0 |  0.30
Other   |            | 0.1009     |            |       |  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:      327152.0 ave      327152 max      327152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327152
Ave neighs/atom = 81.788000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.402090871083, Press = 1.03183803282288
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -22736.936   -22736.936   -22906.269   -22906.269    327.58779    327.58779    60753.497    60753.497   -1779.6998   -1779.6998 
   32000   -22739.039   -22739.039   -22909.967   -22909.967    330.67328    330.67328    60666.588    60666.588     1748.388     1748.388 
Loop time of 269.36 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.321 ns/day, 74.822 hours/ns, 3.713 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 268.24     | 268.24     | 268.24     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16838    | 0.16838    | 0.16838    |   0.0 |  0.06
Output  | 0.0001803  | 0.0001803  | 0.0001803  |   0.0 |  0.00
Modify  | 0.8455     | 0.8455     | 0.8455     |   0.0 |  0.31
Other   |            | 0.1069     |            |       |  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:      326440.0 ave      326440 max      326440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326440
Ave neighs/atom = 81.610000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.401181292811, Press = 0.262417101609986
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -22739.039   -22739.039   -22909.967   -22909.967    330.67328    330.67328    60666.588    60666.588     1748.388     1748.388 
   33000   -22741.121   -22741.121   -22911.952   -22911.952    330.48442    330.48442    60739.731    60739.731   -1902.2677   -1902.2677 
Loop time of 259.205 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.333 ns/day, 72.002 hours/ns, 3.858 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.14     | 258.14     | 258.14     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16274    | 0.16274    | 0.16274    |   0.0 |  0.06
Output  | 0.00018047 | 0.00018047 | 0.00018047 |   0.0 |  0.00
Modify  | 0.79528    | 0.79528    | 0.79528    |   0.0 |  0.31
Other   |            | 0.1028     |            |       |  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:      327062.0 ave      327062 max      327062 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 327062
Ave neighs/atom = 81.765500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.330706583884, Press = 0.486846333088884
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -22741.121   -22741.121   -22911.952   -22911.952    330.48442    330.48442    60739.731    60739.731   -1902.2677   -1902.2677 
   34000   -22736.364   -22736.364   -22907.653   -22907.653     331.3701     331.3701    60728.905    60728.905   -888.12948   -888.12948 
Loop time of 231.032 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.374 ns/day, 64.176 hours/ns, 4.328 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    | 230.12     | 230.12     | 230.12     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14852    | 0.14852    | 0.14852    |   0.0 |  0.06
Output  | 0.00017595 | 0.00017595 | 0.00017595 |   0.0 |  0.00
Modify  | 0.6685     | 0.6685     | 0.6685     |   0.0 |  0.29
Other   |            | 0.09372    |            |       |  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:      326808.0 ave      326808 max      326808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326808
Ave neighs/atom = 81.702000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.30564624784, Press = -1.10223087414205
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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      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   -22736.364   -22736.364   -22907.653   -22907.653     331.3701     331.3701    60728.905    60728.905   -888.12948   -888.12948 
   35000   -22742.835   -22742.835   -22912.355   -22912.355    327.94739    327.94739    60643.915    60643.915    2414.1524    2414.1524 
Loop time of 231.768 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.373 ns/day, 64.380 hours/ns, 4.315 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    | 230.86     | 230.86     | 230.86     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14814    | 0.14814    | 0.14814    |   0.0 |  0.06
Output  | 0.00017644 | 0.00017644 | 0.00017644 |   0.0 |  0.00
Modify  | 0.66788    | 0.66788    | 0.66788    |   0.0 |  0.29
Other   |            | 0.09419    |            |       |  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:      326784.0 ave      326784 max      326784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 326784
Ave neighs/atom = 81.696000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
60709.0683808377

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0