# 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 4.044650763273239*${_u_distance}
variable latticeconst_converted equal 4.044650763273239*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04465076327324
Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508
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 (40.446508 40.446508 40.446508)
  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 (40.446508 40.446508 40.446508)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al

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

kim interactions Al
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LeeShimBaskes_2003_Al__MO_353977746962_000
pair_coeff * * Al
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66167.2499448559    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2499448559/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2499448559/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2499448559/(1*1*${_u_distance})
variable      V0_metal equal 66167.2499448559/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66167.2499448559*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66167.2499448559 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_353977746962_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  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) = 4.613 | 4.613 | 4.613 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13278.129   -13278.129       -13440       -13440       313.15       313.15     66167.25     66167.25    2613.0383    2613.0383 
    1000   -13097.991   -13097.991   -13268.486   -13268.486    329.83489    329.83489    67538.025    67538.025   -687.97592   -687.97592 
Loop time of 132.953 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.650 ns/day, 36.931 hours/ns, 7.521 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.53     | 132.53     | 132.53     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057376   | 0.057376   | 0.057376   |   0.0 |  0.04
Output  | 0.00016179 | 0.00016179 | 0.00016179 |   0.0 |  0.00
Modify  | 0.31542    | 0.31542    | 0.31542    |   0.0 |  0.24
Other   |            | 0.054      |            |       |  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:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13097.991   -13097.991   -13268.486   -13268.486    329.83489    329.83489    67538.025    67538.025   -687.97592   -687.97592 
    2000   -13115.993   -13115.993    -13275.38    -13275.38    308.34333    308.34333    67450.673    67450.673   -366.49113   -366.49113 
Loop time of 127.121 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.680 ns/day, 35.311 hours/ns, 7.867 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.73     | 126.73     | 126.73     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049014   | 0.049014   | 0.049014   |   0.0 |  0.04
Output  | 0.0001364  | 0.0001364  | 0.0001364  |   0.0 |  0.00
Modify  | 0.29491    | 0.29491    | 0.29491    |   0.0 |  0.23
Other   |            | 0.04711    |            |       |  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:      279992.0 ave      279992 max      279992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279992
Ave neighs/atom = 69.998000
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13115.993   -13115.993    -13275.38    -13275.38    308.34333    308.34333    67450.673    67450.673   -366.49113   -366.49113 
    3000    -13103.76    -13103.76   -13261.858   -13261.858     305.8528     305.8528    67429.905    67429.905    753.21598    753.21598 
Loop time of 128.051 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.675 ns/day, 35.570 hours/ns, 7.809 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    | 127.65     | 127.65     | 127.65     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049811   | 0.049811   | 0.049811   |   0.0 |  0.04
Output  | 0.00013785 | 0.00013785 | 0.00013785 |   0.0 |  0.00
Modify  | 0.29822    | 0.29822    | 0.29822    |   0.0 |  0.23
Other   |            | 0.04822    |            |       |  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:      281168.0 ave      281168 max      281168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281168
Ave neighs/atom = 70.292000
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -13103.76    -13103.76   -13261.858   -13261.858     305.8528     305.8528    67429.905    67429.905    753.21598    753.21598 
    4000   -13113.015   -13113.015   -13271.106   -13271.106    305.83726    305.83726    67428.263    67428.263    98.606113    98.606113 
Loop time of 128.178 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.674 ns/day, 35.605 hours/ns, 7.802 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    | 127.78     | 127.78     | 127.78     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049459   | 0.049459   | 0.049459   |   0.0 |  0.04
Output  | 0.00013463 | 0.00013463 | 0.00013463 |   0.0 |  0.00
Modify  | 0.29802    | 0.29802    | 0.29802    |   0.0 |  0.23
Other   |            | 0.04807    |            |       |  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:      280364.0 ave      280364 max      280364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280364
Ave neighs/atom = 70.091000
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13113.015   -13113.015   -13271.106   -13271.106    305.83726    305.83726    67428.263    67428.263    98.606113    98.606113 
    5000   -13107.959   -13107.959   -13267.672   -13267.672    308.97666    308.97666    67512.262    67512.262   -544.36761   -544.36761 
Loop time of 128.912 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.670 ns/day, 35.809 hours/ns, 7.757 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    | 128.51     | 128.51     | 128.51     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049776   | 0.049776   | 0.049776   |   0.0 |  0.04
Output  | 0.00010687 | 0.00010687 | 0.00010687 |   0.0 |  0.00
Modify  | 0.3006     | 0.3006     | 0.3006     |   0.0 |  0.23
Other   |            | 0.04828    |            |       |  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:      281108.0 ave      281108 max      281108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281108
Ave neighs/atom = 70.277000
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 = 317.169623242409, Press = -181.816681451509
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13107.959   -13107.959   -13267.672   -13267.672    308.97666    308.97666    67512.262    67512.262   -544.36761   -544.36761 
    6000   -13108.826   -13108.826   -13270.875   -13270.875     313.4946     313.4946    67452.395    67452.395   -53.123355   -53.123355 
Loop time of 127.477 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.678 ns/day, 35.410 hours/ns, 7.845 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    | 127.07     | 127.07     | 127.07     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04919    | 0.04919    | 0.04919    |   0.0 |  0.04
Output  | 0.00010516 | 0.00010516 | 0.00010516 |   0.0 |  0.00
Modify  | 0.30637    | 0.30637    | 0.30637    |   0.0 |  0.24
Other   |            | 0.04742    |            |       |  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:      280006.0 ave      280006 max      280006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280006
Ave neighs/atom = 70.001500
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 = 312.763211027465, Press = 31.4368884313333
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13108.826   -13108.826   -13270.875   -13270.875     313.4946     313.4946    67452.395    67452.395   -53.123355   -53.123355 
    7000   -13109.949   -13109.949   -13273.083   -13273.083    315.59343    315.59343    67301.572    67301.572     1527.049     1527.049 
Loop time of 127.406 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.678 ns/day, 35.390 hours/ns, 7.849 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    | 127        | 127        | 127        |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050097   | 0.050097   | 0.050097   |   0.0 |  0.04
Output  | 0.00025397 | 0.00025397 | 0.00025397 |   0.0 |  0.00
Modify  | 0.31095    | 0.31095    | 0.31095    |   0.0 |  0.24
Other   |            | 0.04846    |            |       |  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:      280940.0 ave      280940 max      280940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280940
Ave neighs/atom = 70.235000
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 = 313.180494397223, Press = -9.89316345466745
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13109.949   -13109.949   -13273.083   -13273.083    315.59343    315.59343    67301.572    67301.572     1527.049     1527.049 
    8000   -13108.831   -13108.831   -13270.897   -13270.897    313.52765    313.52765    67489.367    67489.367   -524.51018   -524.51018 
Loop time of 142.99 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.604 ns/day, 39.720 hours/ns, 6.993 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.5      | 142.5      | 142.5      |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.059522   | 0.059522   | 0.059522   |   0.0 |  0.04
Output  | 0.00010992 | 0.00010992 | 0.00010992 |   0.0 |  0.00
Modify  | 0.37658    | 0.37658    | 0.37658    |   0.0 |  0.26
Other   |            | 0.05743    |            |       |  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:      282348.0 ave      282348 max      282348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282348
Ave neighs/atom = 70.587000
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 = 312.849929991134, Press = -10.4067083308301
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13108.831   -13108.831   -13270.897   -13270.897    313.52765    313.52765    67489.367    67489.367   -524.51018   -524.51018 
    9000   -13112.398   -13112.398   -13275.573   -13275.573    315.67285    315.67285    67477.542    67477.542   -654.80353   -654.80353 
Loop time of 137.57 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.628 ns/day, 38.214 hours/ns, 7.269 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    | 137.12     | 137.12     | 137.12     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056408   | 0.056408   | 0.056408   |   0.0 |  0.04
Output  | 0.0001195  | 0.0001195  | 0.0001195  |   0.0 |  0.00
Modify  | 0.34181    | 0.34181    | 0.34181    |   0.0 |  0.25
Other   |            | 0.05091    |            |       |  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:      280292.0 ave      280292 max      280292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280292
Ave neighs/atom = 70.073000
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 = 312.652593255444, Press = 0.9619143994751
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13112.398   -13112.398   -13275.573   -13275.573    315.67285    315.67285    67477.542    67477.542   -654.80353   -654.80353 
   10000   -13111.653   -13111.653    -13272.55    -13272.55    311.26641    311.26641    67427.406    67427.406    11.655748    11.655748 
Loop time of 139.348 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.620 ns/day, 38.708 hours/ns, 7.176 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    | 138.89     | 138.89     | 138.89     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056588   | 0.056588   | 0.056588   |   0.0 |  0.04
Output  | 0.00020141 | 0.00020141 | 0.00020141 |   0.0 |  0.00
Modify  | 0.3464     | 0.3464     | 0.3464     |   0.0 |  0.25
Other   |            | 0.05106    |            |       |  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:      280790.0 ave      280790 max      280790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280790
Ave neighs/atom = 70.197500
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 = 312.240862632935, Press = -0.204419388954601
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13111.653   -13111.653    -13272.55    -13272.55    311.26641    311.26641    67427.406    67427.406    11.655748    11.655748 
   11000   -13107.158   -13107.158   -13272.191   -13272.191    319.26694    319.26694    67425.777    67425.777    187.49753    187.49753 
Loop time of 139.9 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.618 ns/day, 38.861 hours/ns, 7.148 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    | 139.45     | 139.45     | 139.45     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054471   | 0.054471   | 0.054471   |   0.0 |  0.04
Output  | 0.0001023  | 0.0001023  | 0.0001023  |   0.0 |  0.00
Modify  | 0.34262    | 0.34262    | 0.34262    |   0.0 |  0.24
Other   |            | 0.04993    |            |       |  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:      281074.0 ave      281074 max      281074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281074
Ave neighs/atom = 70.268500
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 = 312.46719672702, Press = -2.30808977991063
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13107.158   -13107.158   -13272.191   -13272.191    319.26694    319.26694    67425.777    67425.777    187.49753    187.49753 
   12000   -13105.085   -13105.085   -13268.737   -13268.737    316.59708    316.59708    67486.597    67486.597   -274.79003   -274.79003 
Loop time of 139.454 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.620 ns/day, 38.737 hours/ns, 7.171 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    | 138.99     | 138.99     | 138.99     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060069   | 0.060069   | 0.060069   |   0.0 |  0.04
Output  | 0.00011329 | 0.00011329 | 0.00011329 |   0.0 |  0.00
Modify  | 0.34872    | 0.34872    | 0.34872    |   0.0 |  0.25
Other   |            | 0.05157    |            |       |  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:      281244.0 ave      281244 max      281244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281244
Ave neighs/atom = 70.311000
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 = 312.588406887965, Press = -6.05778199627528
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13105.085   -13105.085   -13268.737   -13268.737    316.59708    316.59708    67486.597    67486.597   -274.79003   -274.79003 
   13000   -13113.974   -13113.974   -13273.926   -13273.926    309.43784    309.43784    67538.931    67538.931   -1308.4131   -1308.4131 
Loop time of 141.63 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.610 ns/day, 39.342 hours/ns, 7.061 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    | 141.15     | 141.15     | 141.15     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05662    | 0.05662    | 0.05662    |   0.0 |  0.04
Output  | 0.00011322 | 0.00011322 | 0.00011322 |   0.0 |  0.00
Modify  | 0.36975    | 0.36975    | 0.36975    |   0.0 |  0.26
Other   |            | 0.05578    |            |       |  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:      280668.0 ave      280668 max      280668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280668
Ave neighs/atom = 70.167000
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 = 312.815333583381, Press = 2.4893052052016
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13113.974   -13113.974   -13273.926   -13273.926    309.43784    309.43784    67538.931    67538.931   -1308.4131   -1308.4131 
   14000   -13106.407   -13106.407   -13272.054   -13272.054    320.45691    320.45691    67379.548    67379.548    691.15628    691.15628 
Loop time of 139.272 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.620 ns/day, 38.687 hours/ns, 7.180 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    | 138.82     | 138.82     | 138.82     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054181   | 0.054181   | 0.054181   |   0.0 |  0.04
Output  | 0.00018146 | 0.00018146 | 0.00018146 |   0.0 |  0.00
Modify  | 0.34458    | 0.34458    | 0.34458    |   0.0 |  0.25
Other   |            | 0.05116    |            |       |  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:      280316.0 ave      280316 max      280316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280316
Ave neighs/atom = 70.079000
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 = 312.726225044761, Press = 1.63665755021402
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13106.407   -13106.407   -13272.054   -13272.054    320.45691    320.45691    67379.548    67379.548    691.15628    691.15628 
   15000   -13110.396   -13110.396    -13273.84    -13273.84    316.19349    316.19349    67437.794    67437.794   -115.25552   -115.25552 
Loop time of 142.391 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.607 ns/day, 39.553 hours/ns, 7.023 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.93     | 141.93     | 141.93     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054933   | 0.054933   | 0.054933   |   0.0 |  0.04
Output  | 0.00018142 | 0.00018142 | 0.00018142 |   0.0 |  0.00
Modify  | 0.35403    | 0.35403    | 0.35403    |   0.0 |  0.25
Other   |            | 0.0526     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5835.00 ave        5835 max        5835 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:      281348.0 ave      281348 max      281348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281348
Ave neighs/atom = 70.337000
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 = 312.599478772319, Press = -3.41644547643766
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13110.396   -13110.396    -13273.84    -13273.84    316.19349    316.19349    67437.794    67437.794   -115.25552   -115.25552 
   16000   -13105.236   -13105.236   -13267.778   -13267.778    314.44821    314.44821    67553.968    67553.968   -976.61277   -976.61277 
Loop time of 139.788 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.618 ns/day, 38.830 hours/ns, 7.154 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    | 139.34     | 139.34     | 139.34     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054265   | 0.054265   | 0.054265   |   0.0 |  0.04
Output  | 0.00011965 | 0.00011965 | 0.00011965 |   0.0 |  0.00
Modify  | 0.34502    | 0.34502    | 0.34502    |   0.0 |  0.25
Other   |            | 0.05034    |            |       |  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:      281046.0 ave      281046 max      281046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281046
Ave neighs/atom = 70.261500
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 = 312.625018351597, Press = -0.904288192431904
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13105.236   -13105.236   -13267.778   -13267.778    314.44821    314.44821    67553.968    67553.968   -976.61277   -976.61277 
   17000   -13111.488   -13111.488   -13270.195   -13270.195    307.02775    307.02775    67437.416    67437.416    97.221501    97.221501 
Loop time of 139.93 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.617 ns/day, 38.870 hours/ns, 7.146 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    | 139.48     | 139.48     | 139.48     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054391   | 0.054391   | 0.054391   |   0.0 |  0.04
Output  | 0.00010138 | 0.00010138 | 0.00010138 |   0.0 |  0.00
Modify  | 0.34705    | 0.34705    | 0.34705    |   0.0 |  0.25
Other   |            | 0.05251    |            |       |  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:      279752.0 ave      279752 max      279752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279752
Ave neighs/atom = 69.938000
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 = 312.58996006233, Press = 3.0798183989896
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13111.488   -13111.488   -13270.195   -13270.195    307.02775    307.02775    67437.416    67437.416    97.221501    97.221501 
   18000   -13106.419   -13106.419   -13271.185   -13271.185    318.75113    318.75113    67374.305    67374.305    860.64725    860.64725 
Loop time of 140.593 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.615 ns/day, 39.054 hours/ns, 7.113 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    | 140.14     | 140.14     | 140.14     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054006   | 0.054006   | 0.054006   |   0.0 |  0.04
Output  | 0.00010498 | 0.00010498 | 0.00010498 |   0.0 |  0.00
Modify  | 0.34714    | 0.34714    | 0.34714    |   0.0 |  0.25
Other   |            | 0.05049    |            |       |  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:      280950.0 ave      280950 max      280950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280950
Ave neighs/atom = 70.237500
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 = 312.478326060998, Press = -1.21796579638223
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13106.419   -13106.419   -13271.185   -13271.185    318.75113    318.75113    67374.305    67374.305    860.64725    860.64725 
   19000   -13109.352   -13109.352   -13272.252   -13272.252    315.14055    315.14055      67489.9      67489.9   -605.81314   -605.81314 
Loop time of 140.583 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.615 ns/day, 39.051 hours/ns, 7.113 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    | 140.12     | 140.12     | 140.12     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055137   | 0.055137   | 0.055137   |   0.0 |  0.04
Output  | 0.00010867 | 0.00010867 | 0.00010867 |   0.0 |  0.00
Modify  | 0.35139    | 0.35139    | 0.35139    |   0.0 |  0.25
Other   |            | 0.05304    |            |       |  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:      281348.0 ave      281348 max      281348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281348
Ave neighs/atom = 70.337000
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 = 312.531350060441, Press = -2.43252943988675
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13109.352   -13109.352   -13272.252   -13272.252    315.14055    315.14055      67489.9      67489.9   -605.81314   -605.81314 
   20000   -13109.948   -13109.948   -13272.406   -13272.406    314.28609    314.28609    67487.263    67487.263   -520.36297   -520.36297 
Loop time of 140.397 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.615 ns/day, 38.999 hours/ns, 7.123 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    | 139.94     | 139.94     | 139.94     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054812   | 0.054812   | 0.054812   |   0.0 |  0.04
Output  | 0.0001127  | 0.0001127  | 0.0001127  |   0.0 |  0.00
Modify  | 0.34767    | 0.34767    | 0.34767    |   0.0 |  0.25
Other   |            | 0.0512     |            |       |  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:      280576.0 ave      280576 max      280576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280576
Ave neighs/atom = 70.144000
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 = 312.41807087489, Press = 1.5173614796294
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13109.948   -13109.948   -13272.406   -13272.406    314.28609    314.28609    67487.263    67487.263   -520.36297   -520.36297 
   21000    -13111.39    -13111.39   -13270.839   -13270.839    308.46391    308.46391     67351.28     67351.28    1016.1021    1016.1021 
Loop time of 140.687 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.614 ns/day, 39.080 hours/ns, 7.108 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    | 140.23     | 140.23     | 140.23     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054601   | 0.054601   | 0.054601   |   0.0 |  0.04
Output  | 0.00012505 | 0.00012505 | 0.00012505 |   0.0 |  0.00
Modify  | 0.34878    | 0.34878    | 0.34878    |   0.0 |  0.25
Other   |            | 0.05129    |            |       |  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:      280730.0 ave      280730 max      280730 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280730
Ave neighs/atom = 70.182500
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 = 312.470317647514, Press = -0.169773789191827
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000    -13111.39    -13111.39   -13270.839   -13270.839    308.46391    308.46391     67351.28     67351.28    1016.1021    1016.1021 
   22000   -13103.042   -13103.042   -13269.418   -13269.418    321.86541    321.86541    67481.682    67481.682    -165.3196    -165.3196 
Loop time of 142.052 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.608 ns/day, 39.459 hours/ns, 7.040 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    | 141.6      | 141.6      | 141.6      |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054611   | 0.054611   | 0.054611   |   0.0 |  0.04
Output  | 0.00012626 | 0.00012626 | 0.00012626 |   0.0 |  0.00
Modify  | 0.35125    | 0.35125    | 0.35125    |   0.0 |  0.25
Other   |            | 0.05046    |            |       |  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:      281708.0 ave      281708 max      281708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281708
Ave neighs/atom = 70.427000
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 = 312.596504425643, Press = -2.6156376234778
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13103.042   -13103.042   -13269.418   -13269.418    321.86541    321.86541    67481.682    67481.682    -165.3196    -165.3196 
   23000   -13110.129   -13110.129   -13270.724   -13270.724    310.68064    310.68064    67525.815    67525.815    -914.9837    -914.9837 
Loop time of 140.866 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.613 ns/day, 39.129 hours/ns, 7.099 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    | 140.41     | 140.41     | 140.41     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054402   | 0.054402   | 0.054402   |   0.0 |  0.04
Output  | 0.00011283 | 0.00011283 | 0.00011283 |   0.0 |  0.00
Modify  | 0.34938    | 0.34938    | 0.34938    |   0.0 |  0.25
Other   |            | 0.05149    |            |       |  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:      280460.0 ave      280460 max      280460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280460
Ave neighs/atom = 70.115000
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 = 312.670501355954, Press = 0.0523316749080067
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13110.129   -13110.129   -13270.724   -13270.724    310.68064    310.68064    67525.815    67525.815    -914.9837    -914.9837 
   24000   -13107.482   -13107.482   -13270.764   -13270.764    315.88049    315.88049    67382.525    67382.525    745.83915    745.83915 
Loop time of 142.508 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.606 ns/day, 39.586 hours/ns, 7.017 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.05     | 142.05     | 142.05     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054665   | 0.054665   | 0.054665   |   0.0 |  0.04
Output  | 0.00012571 | 0.00012571 | 0.00012571 |   0.0 |  0.00
Modify  | 0.35207    | 0.35207    | 0.35207    |   0.0 |  0.25
Other   |            | 0.05109    |            |       |  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:      280200.0 ave      280200 max      280200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280200
Ave neighs/atom = 70.050000
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 = 312.773122472554, Press = 1.91524107957776
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13107.482   -13107.482   -13270.764   -13270.764    315.88049    315.88049    67382.525    67382.525    745.83915    745.83915 
   25000   -13108.317   -13108.317   -13270.424   -13270.424    313.60717    313.60717    67365.376    67365.376    1052.6582    1052.6582 
Loop time of 142.239 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.607 ns/day, 39.511 hours/ns, 7.030 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    | 141.78     | 141.78     | 141.78     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054788   | 0.054788   | 0.054788   |   0.0 |  0.04
Output  | 0.00011803 | 0.00011803 | 0.00011803 |   0.0 |  0.00
Modify  | 0.35142    | 0.35142    | 0.35142    |   0.0 |  0.25
Other   |            | 0.05074    |            |       |  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:      281472.0 ave      281472 max      281472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281472
Ave neighs/atom = 70.368000
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 = 312.80573422973, Press = -1.69775672138832
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13108.317   -13108.317   -13270.424   -13270.424    313.60717    313.60717    67365.376    67365.376    1052.6582    1052.6582 
   26000   -13105.938   -13105.938   -13268.948   -13268.948    315.35362    315.35362     67496.06     67496.06   -397.23934   -397.23934 
Loop time of 144.905 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.596 ns/day, 40.251 hours/ns, 6.901 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 144.44     | 144.44     | 144.44     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055279   | 0.055279   | 0.055279   |   0.0 |  0.04
Output  | 0.00024416 | 0.00024416 | 0.00024416 |   0.0 |  0.00
Modify  | 0.35952    | 0.35952    | 0.35952    |   0.0 |  0.25
Other   |            | 0.05153    |            |       |  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:      281570.0 ave      281570 max      281570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281570
Ave neighs/atom = 70.392500
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 = 312.93588964377, Press = -0.920042727829283
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13105.938   -13105.938   -13268.948   -13268.948    315.35362    315.35362     67496.06     67496.06   -397.23934   -397.23934 
   27000   -13110.445   -13110.445   -13270.267   -13270.267    309.18701    309.18701    67444.849    67444.849    28.336994    28.336994 
Loop time of 138.027 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.626 ns/day, 38.341 hours/ns, 7.245 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.56     | 137.56     | 137.56     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057158   | 0.057158   | 0.057158   |   0.0 |  0.04
Output  | 0.00021139 | 0.00021139 | 0.00021139 |   0.0 |  0.00
Modify  | 0.34959    | 0.34959    | 0.34959    |   0.0 |  0.25
Other   |            | 0.05599    |            |       |  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:      280204.0 ave      280204 max      280204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280204
Ave neighs/atom = 70.051000
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 = 312.931149390838, Press = -0.156652301667447
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13110.445   -13110.445   -13270.267   -13270.267    309.18701    309.18701    67444.849    67444.849    28.336994    28.336994 
   28000   -13109.834   -13109.834   -13272.047   -13272.047    313.81307    313.81307    67421.299    67421.299     187.4959     187.4959 
Loop time of 139.432 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.620 ns/day, 38.731 hours/ns, 7.172 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.97     | 138.97     | 138.97     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056904   | 0.056904   | 0.056904   |   0.0 |  0.04
Output  | 0.00013609 | 0.00013609 | 0.00013609 |   0.0 |  0.00
Modify  | 0.34944    | 0.34944    | 0.34944    |   0.0 |  0.25
Other   |            | 0.05526    |            |       |  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:      281160.0 ave      281160 max      281160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281160
Ave neighs/atom = 70.290000
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 = 312.91583226578, Press = -0.190705353445139
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13109.834   -13109.834   -13272.047   -13272.047    313.81307    313.81307    67421.299    67421.299     187.4959     187.4959 
   29000   -13110.976   -13110.976   -13270.021   -13270.021     307.6829     307.6829    67448.027    67448.027    6.1517127    6.1517127 
Loop time of 138.526 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.624 ns/day, 38.479 hours/ns, 7.219 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.06     | 138.06     | 138.06     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057336   | 0.057336   | 0.057336   |   0.0 |  0.04
Output  | 0.0001134  | 0.0001134  | 0.0001134  |   0.0 |  0.00
Modify  | 0.35629    | 0.35629    | 0.35629    |   0.0 |  0.26
Other   |            | 0.05428    |            |       |  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:      281066.0 ave      281066 max      281066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281066
Ave neighs/atom = 70.266500
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 = 312.963400819937, Press = -1.54381372529176
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13110.976   -13110.976   -13270.021   -13270.021     307.6829     307.6829    67448.027    67448.027    6.1517127    6.1517127 
   30000   -13104.808   -13104.808    -13270.41    -13270.41    320.36982    320.36982    67574.157    67574.157   -1309.9917   -1309.9917 
Loop time of 138.359 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.624 ns/day, 38.433 hours/ns, 7.228 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.9      | 137.9      | 137.9      |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.057029   | 0.057029   | 0.057029   |   0.0 |  0.04
Output  | 0.00012281 | 0.00012281 | 0.00012281 |   0.0 |  0.00
Modify  | 0.34918    | 0.34918    | 0.34918    |   0.0 |  0.25
Other   |            | 0.05514    |            |       |  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:      281154.0 ave      281154 max      281154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281154
Ave neighs/atom = 70.288500
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 = 313.036102902669, Press = 0.73011513332934
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13104.808   -13104.808    -13270.41    -13270.41    320.36982    320.36982    67574.157    67574.157   -1309.9917   -1309.9917 
   31000   -13104.608   -13104.608   -13269.161   -13269.161    318.33958    318.33958    67403.013    67403.013    669.62334    669.62334 
Loop time of 137.173 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.630 ns/day, 38.104 hours/ns, 7.290 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.72     | 136.72     | 136.72     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.056021   | 0.056021   | 0.056021   |   0.0 |  0.04
Output  | 0.0001134  | 0.0001134  | 0.0001134  |   0.0 |  0.00
Modify  | 0.34285    | 0.34285    | 0.34285    |   0.0 |  0.25
Other   |            | 0.05444    |            |       |  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:      279616.0 ave      279616 max      279616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279616
Ave neighs/atom = 69.904000
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 = 313.070472451838, Press = 0.601746560763921
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13104.608   -13104.608   -13269.161   -13269.161    318.33958    318.33958    67403.013    67403.013    669.62334    669.62334 
   32000    -13108.82    -13108.82   -13270.255   -13270.255    312.30662    312.30662    67418.588    67418.588     370.3007     370.3007 
Loop time of 135.264 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.639 ns/day, 37.573 hours/ns, 7.393 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    | 134.82     | 134.82     | 134.82     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05369    | 0.05369    | 0.05369    |   0.0 |  0.04
Output  | 0.00010828 | 0.00010828 | 0.00010828 |   0.0 |  0.00
Modify  | 0.33422    | 0.33422    | 0.33422    |   0.0 |  0.25
Other   |            | 0.05256    |            |       |  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:      281198.0 ave      281198 max      281198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281198
Ave neighs/atom = 70.299500
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 = 313.04079654529, Press = -0.856747332133006
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000    -13108.82    -13108.82   -13270.255   -13270.255    312.30662    312.30662    67418.588    67418.588     370.3007     370.3007 
   33000   -13109.658   -13109.658   -13271.591   -13271.591    313.27191    313.27191     67479.06     67479.06   -385.89089   -385.89089 
Loop time of 136.411 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.633 ns/day, 37.892 hours/ns, 7.331 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 135.97     | 135.97     | 135.97     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05517    | 0.05517    | 0.05517    |   0.0 |  0.04
Output  | 0.0002741  | 0.0002741  | 0.0002741  |   0.0 |  0.00
Modify  | 0.33811    | 0.33811    | 0.33811    |   0.0 |  0.25
Other   |            | 0.0521     |            |       |  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:      281134.0 ave      281134 max      281134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281134
Ave neighs/atom = 70.283500
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 = 313.004152012081, Press = -0.673544734689716
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13109.658   -13109.658   -13271.591   -13271.591    313.27191    313.27191     67479.06     67479.06   -385.89089   -385.89089 
   34000   -13110.621   -13110.621    -13270.01    -13270.01    308.34897    308.34897    67450.793    67450.793    29.141928    29.141928 
Loop time of 136.839 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.631 ns/day, 38.011 hours/ns, 7.308 timesteps/s
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 136.39     | 136.39     | 136.39     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.055553   | 0.055553   | 0.055553   |   0.0 |  0.04
Output  | 0.00011587 | 0.00011587 | 0.00011587 |   0.0 |  0.00
Modify  | 0.34017    | 0.34017    | 0.34017    |   0.0 |  0.25
Other   |            | 0.0532     |            |       |  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:      280588.0 ave      280588 max      280588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280588
Ave neighs/atom = 70.147000
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 = 312.924033805324, Press = 0.513145197090686
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13110.621   -13110.621    -13270.01    -13270.01    308.34897    308.34897    67450.793    67450.793    29.141928    29.141928 
   35000   -13110.356   -13110.356   -13273.169   -13273.169    314.97336    314.97336    67363.627    67363.627    819.46969    819.46969 
Loop time of 135.286 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.639 ns/day, 37.579 hours/ns, 7.392 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    | 134.84     | 134.84     | 134.84     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05497    | 0.05497    | 0.05497    |   0.0 |  0.04
Output  | 0.00019742 | 0.00019742 | 0.00019742 |   0.0 |  0.00
Modify  | 0.33595    | 0.33595    | 0.33595    |   0.0 |  0.25
Other   |            | 0.05053    |            |       |  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:      280888.0 ave      280888 max      280888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280888
Ave neighs/atom = 70.222000
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 = 312.909682849502, Press = -0.150781391489175
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13110.356   -13110.356   -13273.169   -13273.169    314.97336    314.97336    67363.627    67363.627    819.46969    819.46969 
   36000   -13106.768   -13106.768   -13267.406   -13267.406    310.76576    310.76576    67480.767    67480.767   -141.99019   -141.99019 
Loop time of 132.814 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.651 ns/day, 36.893 hours/ns, 7.529 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    | 132.38     | 132.38     | 132.38     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053847   | 0.053847   | 0.053847   |   0.0 |  0.04
Output  | 0.00011344 | 0.00011344 | 0.00011344 |   0.0 |  0.00
Modify  | 0.32618    | 0.32618    | 0.32618    |   0.0 |  0.25
Other   |            | 0.05011    |            |       |  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:      281826.0 ave      281826 max      281826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281826
Ave neighs/atom = 70.456500
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 = 312.860160299902, Press = -1.82113625246312
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -13106.768   -13106.768   -13267.406   -13267.406    310.76576    310.76576    67480.767    67480.767   -141.99019   -141.99019 
   37000   -13110.564   -13110.564   -13270.843   -13270.843    310.07079    310.07079    67567.569    67567.569   -1417.2328   -1417.2328 
Loop time of 131.787 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.656 ns/day, 36.607 hours/ns, 7.588 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    | 131.36     | 131.36     | 131.36     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052186   | 0.052186   | 0.052186   |   0.0 |  0.04
Output  | 0.00010576 | 0.00010576 | 0.00010576 |   0.0 |  0.00
Modify  | 0.32216    | 0.32216    | 0.32216    |   0.0 |  0.24
Other   |            | 0.04948    |            |       |  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:      280512.0 ave      280512 max      280512 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280512
Ave neighs/atom = 70.128000
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 = 312.869459808956, Press = 0.227720835455026
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -13110.564   -13110.564   -13270.843   -13270.843    310.07079    310.07079    67567.569    67567.569   -1417.2328   -1417.2328 
   38000   -13106.656   -13106.656   -13270.805   -13270.805    317.55796    317.55796    67401.239    67401.239     543.1128     543.1128 
Loop time of 132.809 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.651 ns/day, 36.892 hours/ns, 7.530 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    | 132.38     | 132.38     | 132.38     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052789   | 0.052789   | 0.052789   |   0.0 |  0.04
Output  | 0.00011683 | 0.00011683 | 0.00011683 |   0.0 |  0.00
Modify  | 0.32605    | 0.32605    | 0.32605    |   0.0 |  0.25
Other   |            | 0.05031    |            |       |  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:      279798.0 ave      279798 max      279798 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279798
Ave neighs/atom = 69.949500
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 = 312.851524777786, Press = 0.194864550278422
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -13106.656   -13106.656   -13270.805   -13270.805    317.55796    317.55796    67401.239    67401.239     543.1128     543.1128 
   39000   -13113.403   -13113.403   -13275.351   -13275.351    313.30096    313.30096    67398.074    67398.074    237.44922    237.44922 
Loop time of 133.875 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.645 ns/day, 37.188 hours/ns, 7.470 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    | 133.44     | 133.44     | 133.44     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05448    | 0.05448    | 0.05448    |   0.0 |  0.04
Output  | 0.00012151 | 0.00012151 | 0.00012151 |   0.0 |  0.00
Modify  | 0.33146    | 0.33146    | 0.33146    |   0.0 |  0.25
Other   |            | 0.05079    |            |       |  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:      281284.0 ave      281284 max      281284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281284
Ave neighs/atom = 70.321000
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 = 312.807376409422, Press = -0.717509946023638
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -13113.403   -13113.403   -13275.351   -13275.351    313.30096    313.30096    67398.074    67398.074    237.44922    237.44922 
   40000   -13108.433   -13108.433   -13267.958   -13267.958    308.61147    308.61147    67483.856    67483.856    -247.4414    -247.4414 
Loop time of 133.736 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.646 ns/day, 37.149 hours/ns, 7.477 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    | 133.3      | 133.3      | 133.3      |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053699   | 0.053699   | 0.053699   |   0.0 |  0.04
Output  | 0.00011205 | 0.00011205 | 0.00011205 |   0.0 |  0.00
Modify  | 0.32893    | 0.32893    | 0.32893    |   0.0 |  0.25
Other   |            | 0.04999    |            |       |  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:      281632.0 ave      281632 max      281632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281632
Ave neighs/atom = 70.408000
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 = 312.766435031125, Press = -0.530168058224602
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -13108.433   -13108.433   -13267.958   -13267.958    308.61147    308.61147    67483.856    67483.856    -247.4414    -247.4414 
   41000   -13113.952   -13113.952   -13271.229   -13271.229    304.26326    304.26326    67449.931    67449.931   -184.77234   -184.77234 
Loop time of 131.815 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.655 ns/day, 36.615 hours/ns, 7.586 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    | 131.39     | 131.39     | 131.39     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052619   | 0.052619   | 0.052619   |   0.0 |  0.04
Output  | 0.00013919 | 0.00013919 | 0.00013919 |   0.0 |  0.00
Modify  | 0.32362    | 0.32362    | 0.32362    |   0.0 |  0.25
Other   |            | 0.04992    |            |       |  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:      280704.0 ave      280704 max      280704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280704
Ave neighs/atom = 70.176000
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 = 312.74795206006, Press = 0.331348976890707
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -13113.952   -13113.952   -13271.229   -13271.229    304.26326    304.26326    67449.931    67449.931   -184.77234   -184.77234 
   42000   -13106.874   -13106.874   -13268.866   -13268.866    313.38435    313.38435    67346.462    67346.462    1242.0353    1242.0353 
Loop time of 134.397 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.643 ns/day, 37.333 hours/ns, 7.441 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    | 133.96     | 133.96     | 133.96     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054015   | 0.054015   | 0.054015   |   0.0 |  0.04
Output  | 0.00010765 | 0.00010765 | 0.00010765 |   0.0 |  0.00
Modify  | 0.33349    | 0.33349    | 0.33349    |   0.0 |  0.25
Other   |            | 0.05201    |            |       |  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:      280974.0 ave      280974 max      280974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280974
Ave neighs/atom = 70.243500
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 = 312.726236410066, Press = -0.00291814703148664
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -13106.874   -13106.874   -13268.866   -13268.866    313.38435    313.38435    67346.462    67346.462    1242.0353    1242.0353 
   43000   -13109.401   -13109.401   -13271.884   -13271.884     314.3337     314.3337    67443.523    67443.523   -21.575981   -21.575981 
Loop time of 132.742 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.651 ns/day, 36.873 hours/ns, 7.533 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    | 132.31     | 132.31     | 132.31     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053663   | 0.053663   | 0.053663   |   0.0 |  0.04
Output  | 0.00010556 | 0.00010556 | 0.00010556 |   0.0 |  0.00
Modify  | 0.32559    | 0.32559    | 0.32559    |   0.0 |  0.25
Other   |            | 0.04899    |            |       |  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:      281598.0 ave      281598 max      281598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281598
Ave neighs/atom = 70.399500
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 = 312.748897464852, Press = -1.0635135327327
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -13109.401   -13109.401   -13271.884   -13271.884     314.3337     314.3337    67443.523    67443.523   -21.575981   -21.575981 
   44000   -13109.205   -13109.205   -13270.903   -13270.903    312.81683    312.81683    67539.461    67539.461   -1045.0352   -1045.0352 
Loop time of 132.462 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.652 ns/day, 36.795 hours/ns, 7.549 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    | 132.04     | 132.04     | 132.04     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05215    | 0.05215    | 0.05215    |   0.0 |  0.04
Output  | 0.00011752 | 0.00011752 | 0.00011752 |   0.0 |  0.00
Modify  | 0.32363    | 0.32363    | 0.32363    |   0.0 |  0.24
Other   |            | 0.04901    |            |       |  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:      281038.0 ave      281038 max      281038 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281038
Ave neighs/atom = 70.259500
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 = 312.744404010115, Press = -0.137754136216695
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -13109.205   -13109.205   -13270.903   -13270.903    312.81683    312.81683    67539.461    67539.461   -1045.0352   -1045.0352 
   45000   -13110.668   -13110.668   -13270.572   -13270.572    309.34509    309.34509    67399.511    67399.511    468.40489    468.40489 
Loop time of 130.681 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.661 ns/day, 36.300 hours/ns, 7.652 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    | 130.25     | 130.25     | 130.25     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052019   | 0.052019   | 0.052019   |   0.0 |  0.04
Output  | 0.00010928 | 0.00010928 | 0.00010928 |   0.0 |  0.00
Modify  | 0.32405    | 0.32405    | 0.32405    |   0.0 |  0.25
Other   |            | 0.05254    |            |       |  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:      280288.0 ave      280288 max      280288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280288
Ave neighs/atom = 70.072000
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 = 312.745638049838, Press = 0.470093269295546
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -13110.668   -13110.668   -13270.572   -13270.572    309.34509    309.34509    67399.511    67399.511    468.40489    468.40489 
   46000   -13111.223   -13111.223   -13274.844   -13274.844    316.53634    316.53634    67409.118    67409.118    87.604759    87.604759 
Loop time of 131.653 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.656 ns/day, 36.570 hours/ns, 7.596 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    | 131.21     | 131.21     | 131.21     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053925   | 0.053925   | 0.053925   |   0.0 |  0.04
Output  | 0.00010276 | 0.00010276 | 0.00010276 |   0.0 |  0.00
Modify  | 0.3308     | 0.3308     | 0.3308     |   0.0 |  0.25
Other   |            | 0.05832    |            |       |  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:      281060.0 ave      281060 max      281060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281060
Ave neighs/atom = 70.265000
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 = 312.689185224257, Press = -0.323677347899408
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -13111.223   -13111.223   -13274.844   -13274.844    316.53634    316.53634    67409.118    67409.118    87.604759    87.604759 
   47000    -13109.94    -13109.94   -13268.848   -13268.848    307.41879    307.41879    67467.075    67467.075   -112.32335   -112.32335 
Loop time of 131.212 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.658 ns/day, 36.448 hours/ns, 7.621 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    | 130.78     | 130.78     | 130.78     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053338   | 0.053338   | 0.053338   |   0.0 |  0.04
Output  | 0.00011211 | 0.00011211 | 0.00011211 |   0.0 |  0.00
Modify  | 0.32742    | 0.32742    | 0.32742    |   0.0 |  0.25
Other   |            | 0.05423    |            |       |  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:      281252.0 ave      281252 max      281252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281252
Ave neighs/atom = 70.313000
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 = 312.722743823497, Press = -0.340036121763371
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000    -13109.94    -13109.94   -13268.848   -13268.848    307.41879    307.41879    67467.075    67467.075   -112.32335   -112.32335 
   48000   -13109.815   -13109.815   -13269.748   -13269.748    309.39968    309.39968    67455.593    67455.593   -67.114706   -67.114706 
Loop time of 131.982 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.655 ns/day, 36.662 hours/ns, 7.577 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    | 131.56     | 131.56     | 131.56     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052606   | 0.052606   | 0.052606   |   0.0 |  0.04
Output  | 0.00011246 | 0.00011246 | 0.00011246 |   0.0 |  0.00
Modify  | 0.32269    | 0.32269    | 0.32269    |   0.0 |  0.24
Other   |            | 0.05041    |            |       |  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:      280878.0 ave      280878 max      280878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280878
Ave neighs/atom = 70.219500
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 = 312.755442328882, Press = 0.166507044981627
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -13109.815   -13109.815   -13269.748   -13269.748    309.39968    309.39968    67455.593    67455.593   -67.114706   -67.114706 
   49000   -13108.252   -13108.252   -13269.342   -13269.342    311.64018    311.64018    67417.009    67417.009    406.00174    406.00174 
Loop time of 132.762 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.651 ns/day, 36.878 hours/ns, 7.532 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.33     | 132.33     | 132.33     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053471   | 0.053471   | 0.053471   |   0.0 |  0.04
Output  | 0.00019694 | 0.00019694 | 0.00019694 |   0.0 |  0.00
Modify  | 0.32682    | 0.32682    | 0.32682    |   0.0 |  0.25
Other   |            | 0.05227    |            |       |  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:      280706.0 ave      280706 max      280706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280706
Ave neighs/atom = 70.176500
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 = 312.803233534478, Press = -0.397918184057623
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -13108.252   -13108.252   -13269.342   -13269.342    311.64018    311.64018    67417.009    67417.009    406.00174    406.00174 
   50000   -13107.101   -13107.101   -13269.586   -13269.586    314.33715    314.33715    67488.941    67488.941    -440.2885    -440.2885 
Loop time of 132.744 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.651 ns/day, 36.873 hours/ns, 7.533 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    | 132.3      | 132.3      | 132.3      |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054287   | 0.054287   | 0.054287   |   0.0 |  0.04
Output  | 9.7011e-05 | 9.7011e-05 | 9.7011e-05 |   0.0 |  0.00
Modify  | 0.33119    | 0.33119    | 0.33119    |   0.0 |  0.25
Other   |            | 0.05423    |            |       |  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:      280868.0 ave      280868 max      280868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280868
Ave neighs/atom = 70.217000
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 = 312.78713495541, Press = -0.418796549889486
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000   -13107.101   -13107.101   -13269.586   -13269.586    314.33715    314.33715    67488.941    67488.941    -440.2885    -440.2885 
   51000   -13106.202   -13106.202   -13265.302   -13265.302     307.7899     307.7899    67468.157    67468.157    120.67222    120.67222 
Loop time of 135.303 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.639 ns/day, 37.584 hours/ns, 7.391 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    | 134.86     | 134.86     | 134.86     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053666   | 0.053666   | 0.053666   |   0.0 |  0.04
Output  | 0.00022074 | 0.00022074 | 0.00022074 |   0.0 |  0.00
Modify  | 0.33793    | 0.33793    | 0.33793    |   0.0 |  0.25
Other   |            | 0.05235    |            |       |  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:      280254.0 ave      280254 max      280254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280254
Ave neighs/atom = 70.063500
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 = 312.784587580748, Press = 0.223874792593234
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000   -13106.202   -13106.202   -13265.302   -13265.302     307.7899     307.7899    67468.157    67468.157    120.67222    120.67222 
   52000     -13105.8     -13105.8   -13270.192   -13270.192    318.02814    318.02814    67362.563    67362.563    1041.8646    1041.8646 
Loop time of 136.071 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.635 ns/day, 37.797 hours/ns, 7.349 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    | 135.63     | 135.63     | 135.63     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053359   | 0.053359   | 0.053359   |   0.0 |  0.04
Output  | 0.00025444 | 0.00025444 | 0.00025444 |   0.0 |  0.00
Modify  | 0.33866    | 0.33866    | 0.33866    |   0.0 |  0.25
Other   |            | 0.0518     |            |       |  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:      280268.0 ave      280268 max      280268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280268
Ave neighs/atom = 70.067000
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 = 312.773320347227, Press = -0.187850262764424
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000     -13105.8     -13105.8   -13270.192   -13270.192    318.02814    318.02814    67362.563    67362.563    1041.8646    1041.8646 
   53000   -13111.309   -13111.309   -13271.212   -13271.212    309.34399    309.34399    67480.631    67480.631    -460.1413    -460.1413 
Loop time of 134.059 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.644 ns/day, 37.239 hours/ns, 7.459 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    | 133.62     | 133.62     | 133.62     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052213   | 0.052213   | 0.052213   |   0.0 |  0.04
Output  | 0.00011501 | 0.00011501 | 0.00011501 |   0.0 |  0.00
Modify  | 0.33462    | 0.33462    | 0.33462    |   0.0 |  0.25
Other   |            | 0.05074    |            |       |  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:      281702.0 ave      281702 max      281702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281702
Ave neighs/atom = 70.425500
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 = 312.780091348081, Press = -1.0831092799108
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000   -13111.309   -13111.309   -13271.212   -13271.212    309.34399    309.34399    67480.631    67480.631    -460.1413    -460.1413 
   54000   -13104.296   -13104.296   -13269.927   -13269.927    320.42403    320.42403    67555.127    67555.127    -1157.743    -1157.743 
Loop time of 131.564 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.657 ns/day, 36.546 hours/ns, 7.601 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    | 131.13     | 131.13     | 131.13     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05209    | 0.05209    | 0.05209    |   0.0 |  0.04
Output  | 0.00011519 | 0.00011519 | 0.00011519 |   0.0 |  0.00
Modify  | 0.32635    | 0.32635    | 0.32635    |   0.0 |  0.25
Other   |            | 0.05163    |            |       |  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:      280406.0 ave      280406 max      280406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280406
Ave neighs/atom = 70.101500
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 = 312.791062671068, Press = 0.320105875139722
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   54000   -13104.296   -13104.296   -13269.927   -13269.927    320.42403    320.42403    67555.127    67555.127    -1157.743    -1157.743 
   55000   -13108.107   -13108.107   -13270.132   -13270.132    313.44887    313.44887    67406.993    67406.993    515.22291    515.22291 
Loop time of 132.478 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.652 ns/day, 36.800 hours/ns, 7.548 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    | 132.05     | 132.05     | 132.05     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052513   | 0.052513   | 0.052513   |   0.0 |  0.04
Output  | 0.00012588 | 0.00012588 | 0.00012588 |   0.0 |  0.00
Modify  | 0.32909    | 0.32909    | 0.32909    |   0.0 |  0.25
Other   |            | 0.05074    |            |       |  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:      279750.0 ave      279750 max      279750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 279750
Ave neighs/atom = 69.937500
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 = 312.847447288546, Press = 0.116431988324033
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   55000   -13108.107   -13108.107   -13270.132   -13270.132    313.44887    313.44887    67406.993    67406.993    515.22291    515.22291 
   56000    -13110.82    -13110.82   -13270.052   -13270.052    308.04501    308.04501    67430.065    67430.065    180.47192    180.47192 
Loop time of 132.094 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.654 ns/day, 36.693 hours/ns, 7.570 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    | 131.66     | 131.66     | 131.66     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052449   | 0.052449   | 0.052449   |   0.0 |  0.04
Output  | 0.00011067 | 0.00011067 | 0.00011067 |   0.0 |  0.00
Modify  | 0.32765    | 0.32765    | 0.32765    |   0.0 |  0.25
Other   |            | 0.05072    |            |       |  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:      281014.0 ave      281014 max      281014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281014
Ave neighs/atom = 70.253500
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 = 312.841863169639, Press = -0.542771175752717
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   56000    -13110.82    -13110.82   -13270.052   -13270.052    308.04501    308.04501    67430.065    67430.065    180.47192    180.47192 
   57000   -13107.742   -13107.742   -13272.965   -13272.965    319.63426    319.63426    67478.365    67478.365   -489.53215   -489.53215 
Loop time of 132.785 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.651 ns/day, 36.885 hours/ns, 7.531 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    | 132.34     | 132.34     | 132.34     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053164   | 0.053164   | 0.053164   |   0.0 |  0.04
Output  | 0.0001026  | 0.0001026  | 0.0001026  |   0.0 |  0.00
Modify  | 0.33314    | 0.33314    | 0.33314    |   0.0 |  0.25
Other   |            | 0.05361    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5839.00 ave        5839 max        5839 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:      281002.0 ave      281002 max      281002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281002
Ave neighs/atom = 70.250500
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 = 312.858893858946, Press = -0.25610228050709
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   57000   -13107.742   -13107.742   -13272.965   -13272.965    319.63426    319.63426    67478.365    67478.365   -489.53215   -489.53215 
   58000   -13107.919   -13107.919   -13271.697   -13271.697    316.83893    316.83893    67417.124    67417.124    265.73104    265.73104 
Loop time of 131.675 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.656 ns/day, 36.576 hours/ns, 7.594 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    | 131.24     | 131.24     | 131.24     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053201   | 0.053201   | 0.053201   |   0.0 |  0.04
Output  | 0.00011006 | 0.00011006 | 0.00011006 |   0.0 |  0.00
Modify  | 0.3312     | 0.3312     | 0.3312     |   0.0 |  0.25
Other   |            | 0.0545     |            |       |  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:      280470.0 ave      280470 max      280470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280470
Ave neighs/atom = 70.117500
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 = 312.877680161346, Press = 0.155462264787005
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   58000   -13107.919   -13107.919   -13271.697   -13271.697    316.83893    316.83893    67417.124    67417.124    265.73104    265.73104 
   59000   -13106.068   -13106.068   -13267.715   -13267.715    312.71686    312.71686    67372.694    67372.694    1071.9146    1071.9146 
Loop time of 132.035 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.654 ns/day, 36.676 hours/ns, 7.574 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    | 131.6      | 131.6      | 131.6      |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052248   | 0.052248   | 0.052248   |   0.0 |  0.04
Output  | 0.00019712 | 0.00019712 | 0.00019712 |   0.0 |  0.00
Modify  | 0.32702    | 0.32702    | 0.32702    |   0.0 |  0.25
Other   |            | 0.05186    |            |       |  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:      280996.0 ave      280996 max      280996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280996
Ave neighs/atom = 70.249000
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 = 312.91671463011, Press = -0.824661176724652
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   59000   -13106.068   -13106.068   -13267.715   -13267.715    312.71686    312.71686    67372.694    67372.694    1071.9146    1071.9146 
   60000   -13110.641   -13110.641   -13270.199   -13270.199    308.67638    308.67638    67522.172    67522.172    -847.7536    -847.7536 
Loop time of 128.519 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.672 ns/day, 35.700 hours/ns, 7.781 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    | 128.1      | 128.1      | 128.1      |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050897   | 0.050897   | 0.050897   |   0.0 |  0.04
Output  | 0.00011181 | 0.00011181 | 0.00011181 |   0.0 |  0.00
Modify  | 0.31665    | 0.31665    | 0.31665    |   0.0 |  0.25
Other   |            | 0.05036    |            |       |  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:      281408.0 ave      281408 max      281408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281408
Ave neighs/atom = 70.352000
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 = 312.944992966359, Press = -0.492692506943852
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   60000   -13110.641   -13110.641   -13270.199   -13270.199    308.67638    308.67638    67522.172    67522.172    -847.7536    -847.7536 
   61000   -13112.083   -13112.083   -13272.731   -13272.731    310.78481    310.78481    67447.937    67447.937   -204.29722   -204.29722 
Loop time of 126.067 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.685 ns/day, 35.019 hours/ns, 7.932 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    | 125.64     | 125.64     | 125.64     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051853   | 0.051853   | 0.051853   |   0.0 |  0.04
Output  | 0.00011013 | 0.00011013 | 0.00011013 |   0.0 |  0.00
Modify  | 0.31803    | 0.31803    | 0.31803    |   0.0 |  0.25
Other   |            | 0.05458    |            |       |  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:      280282.0 ave      280282 max      280282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280282
Ave neighs/atom = 70.070500
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 = 312.969097820589, Press = 0.237167818829462
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   61000   -13112.083   -13112.083   -13272.731   -13272.731    310.78481    310.78481    67447.937    67447.937   -204.29722   -204.29722 
   62000   -13107.331   -13107.331   -13270.235   -13270.235    315.14843    315.14843    67405.382    67405.382    536.06751    536.06751 
Loop time of 125.565 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.688 ns/day, 34.879 hours/ns, 7.964 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    | 125.15     | 125.15     | 125.15     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05092    | 0.05092    | 0.05092    |   0.0 |  0.04
Output  | 0.00077935 | 0.00077935 | 0.00077935 |   0.0 |  0.00
Modify  | 0.31419    | 0.31419    | 0.31419    |   0.0 |  0.25
Other   |            | 0.05326    |            |       |  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:      280974.0 ave      280974 max      280974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280974
Ave neighs/atom = 70.243500
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 = 312.942589582824, Press = -0.197766020739973
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   62000   -13107.331   -13107.331   -13270.235   -13270.235    315.14843    315.14843    67405.382    67405.382    536.06751    536.06751 
   63000   -13110.757   -13110.757   -13273.319   -13273.319    314.48863    314.48863    67464.382    67464.382   -438.57743   -438.57743 
Loop time of 126 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.686 ns/day, 35.000 hours/ns, 7.936 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.57     | 125.57     | 125.57     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051986   | 0.051986   | 0.051986   |   0.0 |  0.04
Output  | 0.00081269 | 0.00081269 | 0.00081269 |   0.0 |  0.00
Modify  | 0.31824    | 0.31824    | 0.31824    |   0.0 |  0.25
Other   |            | 0.05454    |            |       |  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:      281182.0 ave      281182 max      281182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281182
Ave neighs/atom = 70.295500
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 = 312.94076439823, Press = -0.373449671196007
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 = 13 13 13
  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) = 4.232 | 4.232 | 4.232 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   63000   -13110.757   -13110.757   -13273.319   -13273.319    314.48863    314.48863    67464.382    67464.382   -438.57743   -438.57743 
   64000   -13105.404   -13105.404   -13269.712   -13269.712    317.86596    317.86596    67468.971    67468.971   -172.65678   -172.65678 
Loop time of 125.966 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.686 ns/day, 34.991 hours/ns, 7.939 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    | 125.54     | 125.54     | 125.54     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051962   | 0.051962   | 0.051962   |   0.0 |  0.04
Output  | 0.00015097 | 0.00015097 | 0.00015097 |   0.0 |  0.00
Modify  | 0.31853    | 0.31853    | 0.31853    |   0.0 |  0.25
Other   |            | 0.05573    |            |       |  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:      280510.0 ave      280510 max      280510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280510
Ave neighs/atom = 70.127500
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
67445.7186554443

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0