# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.645130544900895*${_u_distance}
variable latticeconst_converted equal 3.645130544900895*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.6451305449009
Lattice spacing in x,y,z = 3.6451305 3.6451305 3.6451305
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.451305 36.451305 36.451305)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.451305 36.451305 36.451305)
  create_atoms CPU = 0.006 seconds

variable mass_converted equal 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C

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

kim interactions C
#=== BEGIN kim interactions ==================================
pair_style kim Tersoff_LAMMPS_KinaciHaskinsSevik_2012_BNC__MO_105008013807_000
pair_coeff * * C
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 48432.7645798071    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48432.7645798071/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 48432.7645798071/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 48432.7645798071/(1*1*${_u_distance})
variable      V0_metal equal 48432.7645798071/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 48432.7645798071*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 48432.7645798071 Angstroms^3

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

variable temp_converted equal 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_105008013807_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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.827 | 5.827 | 5.827 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -52010.116   -52010.116    -52292.54    -52292.54       273.15       273.15    48432.765    48432.765    6228.4977    6228.4977 
    1000   -51702.901   -51702.901   -51995.226   -51995.226    282.72579    282.72579    48680.501    48680.501   -904.45139   -904.45139 
Loop time of 172.666 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.500 ns/day, 47.963 hours/ns, 5.792 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    | 171.01     | 171.01     | 171.01     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19855    | 0.19855    | 0.19855    |   0.0 |  0.11
Output  | 0.00026429 | 0.00026429 | 0.00026429 |   0.0 |  0.00
Modify  | 1.2972     | 1.2972     | 1.2972     |   0.0 |  0.75
Other   |            | 0.1596     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      368000.0 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46.000000
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -51702.901   -51702.901   -51995.226   -51995.226    282.72579    282.72579    48680.501    48680.501   -904.45139   -904.45139 
    2000   -51732.045   -51732.045   -52005.515   -52005.515    264.48987    264.48987    48671.516    48671.516   -1397.5731   -1397.5731 
Loop time of 171.092 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.505 ns/day, 47.526 hours/ns, 5.845 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 169.48     | 169.48     | 169.48     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19052    | 0.19052    | 0.19052    |   0.0 |  0.11
Output  | 0.00030819 | 0.00030819 | 0.00030819 |   0.0 |  0.00
Modify  | 1.2606     | 1.2606     | 1.2606     |   0.0 |  0.74
Other   |            | 0.1581     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367612.0 ave      367612 max      367612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367612
Ave neighs/atom = 45.951500
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -51732.045   -51732.045   -52005.515   -52005.515    264.48987    264.48987    48671.516    48671.516   -1397.5731   -1397.5731 
    3000    -51719.82    -51719.82   -51994.023   -51994.023    265.19849    265.19849    48639.263    48639.263     1276.396     1276.396 
Loop time of 171.078 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.505 ns/day, 47.522 hours/ns, 5.845 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 169.47     | 169.47     | 169.47     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18925    | 0.18925    | 0.18925    |   0.0 |  0.11
Output  | 0.00025536 | 0.00025536 | 0.00025536 |   0.0 |  0.00
Modify  | 1.2598     | 1.2598     | 1.2598     |   0.0 |  0.74
Other   |            | 0.1584     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367624.0 ave      367624 max      367624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367624
Ave neighs/atom = 45.953000
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000    -51719.82    -51719.82   -51994.023   -51994.023    265.19849    265.19849    48639.263    48639.263     1276.396     1276.396 
    4000   -51722.441   -51722.441   -51998.613   -51998.613    267.10391    267.10391    48662.765    48662.765   -271.58187   -271.58187 
Loop time of 171.185 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.505 ns/day, 47.551 hours/ns, 5.842 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 169.57     | 169.57     | 169.57     |   0.0 | 99.06
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19165    | 0.19165    | 0.19165    |   0.0 |  0.11
Output  | 0.00025741 | 0.00025741 | 0.00025741 |   0.0 |  0.00
Modify  | 1.2624     | 1.2624     | 1.2624     |   0.0 |  0.74
Other   |            | 0.1586     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367582.0 ave      367582 max      367582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367582
Ave neighs/atom = 45.947750
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -51722.441   -51722.441   -51998.613   -51998.613    267.10391    267.10391    48662.765    48662.765   -271.58187   -271.58187 
    5000   -51726.858   -51726.858     -52010.9     -52010.9     274.7153     274.7153    48682.903    48682.903   -1874.5866   -1874.5866 
Loop time of 171.544 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.504 ns/day, 47.651 hours/ns, 5.829 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 169.92     | 169.92     | 169.92     |   0.0 | 99.05
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19352    | 0.19352    | 0.19352    |   0.0 |  0.11
Output  | 0.000268   | 0.000268   | 0.000268   |   0.0 |  0.00
Modify  | 1.2723     | 1.2723     | 1.2723     |   0.0 |  0.74
Other   |            | 0.1596     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367574.0 ave      367574 max      367574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367574
Ave neighs/atom = 45.946750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.744576482576, Press = 952.876490139624
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -51726.858   -51726.858     -52010.9     -52010.9     274.7153     274.7153    48682.903    48682.903   -1874.5866   -1874.5866 
    6000    -51718.05    -51718.05   -52008.713   -52008.713    281.11814    281.11814    48610.474    48610.474    3824.2939    3824.2939 
Loop time of 171.757 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.503 ns/day, 47.710 hours/ns, 5.822 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.1      | 170.1      | 170.1      |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19722    | 0.19722    | 0.19722    |   0.0 |  0.11
Output  | 0.00022179 | 0.00022179 | 0.00022179 |   0.0 |  0.00
Modify  | 1.3013     | 1.3013     | 1.3013     |   0.0 |  0.76
Other   |            | 0.1572     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367680.0 ave      367680 max      367680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367680
Ave neighs/atom = 45.960000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.832974438248, Press = 95.692275331604
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -51718.05    -51718.05   -52008.713   -52008.713    281.11814    281.11814    48610.474    48610.474    3824.2939    3824.2939 
    7000   -51728.189   -51728.189   -52011.776   -52011.776    274.27488    274.27488    48662.385    48662.385   -292.13478   -292.13478 
Loop time of 171.594 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.504 ns/day, 47.665 hours/ns, 5.828 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 169.95     | 169.95     | 169.95     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19451    | 0.19451    | 0.19451    |   0.0 |  0.11
Output  | 0.00022315 | 0.00022315 | 0.00022315 |   0.0 |  0.00
Modify  | 1.2955     | 1.2955     | 1.2955     |   0.0 |  0.75
Other   |            | 0.1575     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367670.0 ave      367670 max      367670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367670
Ave neighs/atom = 45.958750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.997784402823, Press = -5.23393970456871
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -51728.189   -51728.189   -52011.776   -52011.776    274.27488    274.27488    48662.385    48662.385   -292.13478   -292.13478 
    8000   -51719.379   -51719.379     -52009.1     -52009.1    280.20718    280.20718    48675.678    48675.678   -1035.7655   -1035.7655 
Loop time of 171.356 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.504 ns/day, 47.599 hours/ns, 5.836 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 169.71     | 169.71     | 169.71     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19318    | 0.19318    | 0.19318    |   0.0 |  0.11
Output  | 0.00022059 | 0.00022059 | 0.00022059 |   0.0 |  0.00
Modify  | 1.297      | 1.297      | 1.297      |   0.0 |  0.76
Other   |            | 0.1585     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367684.0 ave      367684 max      367684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367684
Ave neighs/atom = 45.960500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.110454543936, Press = 21.8533631022111
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -51719.379   -51719.379     -52009.1     -52009.1    280.20718    280.20718    48675.678    48675.678   -1035.7655   -1035.7655 
    9000   -51724.818   -51724.818   -52004.834   -52004.834     270.8207     270.8207    48651.438    48651.438    515.01412    515.01412 
Loop time of 171.632 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.503 ns/day, 47.676 hours/ns, 5.826 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 169.98     | 169.98     | 169.98     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19582    | 0.19582    | 0.19582    |   0.0 |  0.11
Output  | 0.00022058 | 0.00022058 | 0.00022058 |   0.0 |  0.00
Modify  | 1.2999     | 1.2999     | 1.2999     |   0.0 |  0.76
Other   |            | 0.1583     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367674.0 ave      367674 max      367674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367674
Ave neighs/atom = 45.959250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.031841257292, Press = 20.7779862620554
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -51724.818   -51724.818   -52004.834   -52004.834     270.8207     270.8207    48651.438    48651.438    515.01412    515.01412 
   10000   -51725.498   -51725.498   -52006.004   -52006.004     271.2958     271.2958    48646.312    48646.312    987.68419    987.68419 
Loop time of 171.532 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.504 ns/day, 47.648 hours/ns, 5.830 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 169.88     | 169.88     | 169.88     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19546    | 0.19546    | 0.19546    |   0.0 |  0.11
Output  | 0.00022068 | 0.00022068 | 0.00022068 |   0.0 |  0.00
Modify  | 1.2968     | 1.2968     | 1.2968     |   0.0 |  0.76
Other   |            | 0.1579     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367616.0 ave      367616 max      367616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367616
Ave neighs/atom = 45.952000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.126204785927, Press = 6.62409639488739
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -51725.498   -51725.498   -52006.004   -52006.004     271.2958     271.2958    48646.312    48646.312    987.68419    987.68419 
   11000   -51717.877   -51717.877   -52003.055   -52003.055    275.81331    275.81331    48700.983    48700.983   -2949.5601   -2949.5601 
Loop time of 171.544 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.504 ns/day, 47.651 hours/ns, 5.829 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 169.89     | 169.89     | 169.89     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19438    | 0.19438    | 0.19438    |   0.0 |  0.11
Output  | 0.00022099 | 0.00022099 | 0.00022099 |   0.0 |  0.00
Modify  | 1.304      | 1.304      | 1.304      |   0.0 |  0.76
Other   |            | 0.1598     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367640.0 ave      367640 max      367640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367640
Ave neighs/atom = 45.955000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.130705268536, Press = 7.64321898128666
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -51717.877   -51717.877   -52003.055   -52003.055    275.81331    275.81331    48700.983    48700.983   -2949.5601   -2949.5601 
   12000    -51725.45    -51725.45   -52009.343   -52009.343    274.57007    274.57007    48644.232    48644.232    1205.8328    1205.8328 
Loop time of 171.81 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.503 ns/day, 47.725 hours/ns, 5.820 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.15     | 170.15     | 170.15     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1968     | 0.1968     | 0.1968     |   0.0 |  0.11
Output  | 0.00022306 | 0.00022306 | 0.00022306 |   0.0 |  0.00
Modify  | 1.3023     | 1.3023     | 1.3023     |   0.0 |  0.76
Other   |            | 0.1587     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367584.0 ave      367584 max      367584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367584
Ave neighs/atom = 45.948000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.245617849183, Press = 19.1631278384889
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -51725.45    -51725.45   -52009.343   -52009.343    274.57007    274.57007    48644.232    48644.232    1205.8328    1205.8328 
   13000   -51719.931   -51719.931   -52005.953   -52005.953    276.62976    276.62976    48634.534    48634.534    2004.7737    2004.7737 
Loop time of 171.79 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.503 ns/day, 47.719 hours/ns, 5.821 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.13     | 170.13     | 170.13     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19689    | 0.19689    | 0.19689    |   0.0 |  0.11
Output  | 0.00022011 | 0.00022011 | 0.00022011 |   0.0 |  0.00
Modify  | 1.3001     | 1.3001     | 1.3001     |   0.0 |  0.76
Other   |            | 0.1585     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367650.0 ave      367650 max      367650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367650
Ave neighs/atom = 45.956250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.354157794867, Press = 2.43369749074132
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -51719.931   -51719.931   -52005.953   -52005.953    276.62976    276.62976    48634.534    48634.534    2004.7737    2004.7737 
   14000   -51726.886   -51726.886    -52005.33    -52005.33    269.30061    269.30061    48688.441    48688.441   -2298.7651   -2298.7651 
Loop time of 171.762 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.503 ns/day, 47.712 hours/ns, 5.822 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.11     | 170.11     | 170.11     |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19691    | 0.19691    | 0.19691    |   0.0 |  0.11
Output  | 0.00022024 | 0.00022024 | 0.00022024 |   0.0 |  0.00
Modify  | 1.3001     | 1.3001     | 1.3001     |   0.0 |  0.76
Other   |            | 0.1584     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367698.0 ave      367698 max      367698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367698
Ave neighs/atom = 45.962250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.261618437449, Press = 3.78611364441532
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -51726.886   -51726.886    -52005.33    -52005.33    269.30061    269.30061    48688.441    48688.441   -2298.7651   -2298.7651 
   15000   -51723.218   -51723.218   -52003.704   -52003.704    271.27568    271.27568    48657.113    48657.113   -49.530937   -49.530937 
Loop time of 171.749 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.503 ns/day, 47.708 hours/ns, 5.822 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.09     | 170.09     | 170.09     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19822    | 0.19822    | 0.19822    |   0.0 |  0.12
Output  | 0.00022231 | 0.00022231 | 0.00022231 |   0.0 |  0.00
Modify  | 1.3009     | 1.3009     | 1.3009     |   0.0 |  0.76
Other   |            | 0.159      |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367614.0 ave      367614 max      367614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367614
Ave neighs/atom = 45.951750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.240198598086, Press = 10.8753581398113
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -51723.218   -51723.218   -52003.704   -52003.704    271.27568    271.27568    48657.113    48657.113   -49.530937   -49.530937 
   16000   -51722.561   -51722.561   -52004.721   -52004.721    272.89445    272.89445    48643.064    48643.064    1229.9182    1229.9182 
Loop time of 171.755 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.503 ns/day, 47.710 hours/ns, 5.822 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.1      | 170.1      | 170.1      |   0.0 | 99.04
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1966     | 0.1966     | 0.1966     |   0.0 |  0.11
Output  | 0.00022096 | 0.00022096 | 0.00022096 |   0.0 |  0.00
Modify  | 1.3012     | 1.3012     | 1.3012     |   0.0 |  0.76
Other   |            | 0.1583     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367612.0 ave      367612 max      367612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367612
Ave neighs/atom = 45.951500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.218203687185, Press = 4.40064726198197
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -51722.561   -51722.561   -52004.721   -52004.721    272.89445    272.89445    48643.064    48643.064    1229.9182    1229.9182 
   17000   -51725.034   -51725.034   -52005.742   -52005.742    271.49034    271.49034    48661.701    48661.701   -313.21259   -313.21259 
Loop time of 185.701 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.465 ns/day, 51.584 hours/ns, 5.385 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 183.86     | 183.86     | 183.86     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20713    | 0.20713    | 0.20713    |   0.0 |  0.11
Output  | 0.0003571  | 0.0003571  | 0.0003571  |   0.0 |  0.00
Modify  | 1.4595     | 1.4595     | 1.4595     |   0.0 |  0.79
Other   |            | 0.1696     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367644.0 ave      367644 max      367644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367644
Ave neighs/atom = 45.955500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.306875135284, Press = 4.14232760777137
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -51725.034   -51725.034   -52005.742   -52005.742    271.49034    271.49034    48661.701    48661.701   -313.21259   -313.21259 
   18000   -51721.285   -51721.285   -52005.795   -52005.795    275.16696    275.16696    48660.865    48660.865    -138.9089    -138.9089 
Loop time of 203.789 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.424 ns/day, 56.608 hours/ns, 4.907 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    | 201.74     | 201.74     | 201.74     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22426    | 0.22426    | 0.22426    |   0.0 |  0.11
Output  | 0.00022385 | 0.00022385 | 0.00022385 |   0.0 |  0.00
Modify  | 1.6421     | 1.6421     | 1.6421     |   0.0 |  0.81
Other   |            | 0.1844     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367634.0 ave      367634 max      367634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367634
Ave neighs/atom = 45.954250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.278894919755, Press = 5.22226878034584
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -51721.285   -51721.285   -52005.795   -52005.795    275.16696    275.16696    48660.865    48660.865    -138.9089    -138.9089 
   19000    -51728.33    -51728.33   -52008.346   -52008.346     270.8207     270.8207    48654.717    48654.717    140.15853    140.15853 
Loop time of 190.313 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.454 ns/day, 52.865 hours/ns, 5.254 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    | 188.42     | 188.42     | 188.42     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21416    | 0.21416    | 0.21416    |   0.0 |  0.11
Output  | 0.00022072 | 0.00022072 | 0.00022072 |   0.0 |  0.00
Modify  | 1.51       | 1.51       | 1.51       |   0.0 |  0.79
Other   |            | 0.174      |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367636.0 ave      367636 max      367636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367636
Ave neighs/atom = 45.954500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.267041977181, Press = 4.07281118343216
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -51728.33    -51728.33   -52008.346   -52008.346     270.8207     270.8207    48654.717    48654.717    140.15853    140.15853 
   20000   -51723.585   -51723.585   -52007.551   -52007.551    274.64144    274.64144     48655.13     48655.13     291.4801     291.4801 
Loop time of 172.499 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.501 ns/day, 47.916 hours/ns, 5.797 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.83     | 170.83     | 170.83     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19757    | 0.19757    | 0.19757    |   0.0 |  0.11
Output  | 0.00022078 | 0.00022078 | 0.00022078 |   0.0 |  0.00
Modify  | 1.316      | 1.316      | 1.316      |   0.0 |  0.76
Other   |            | 0.1586     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367600.0 ave      367600 max      367600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367600
Ave neighs/atom = 45.950000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.258710298044, Press = 3.69289689874409
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -51723.585   -51723.585   -52007.551   -52007.551    274.64144    274.64144     48655.13     48655.13     291.4801     291.4801 
   21000   -51720.078   -51720.078   -52004.196   -52004.196    274.78894    274.78894    48667.569    48667.569   -573.58465   -573.58465 
Loop time of 202.996 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.426 ns/day, 56.388 hours/ns, 4.926 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 200.94     | 200.94     | 200.94     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22655    | 0.22655    | 0.22655    |   0.0 |  0.11
Output  | 0.00030338 | 0.00030338 | 0.00030338 |   0.0 |  0.00
Modify  | 1.6437     | 1.6437     | 1.6437     |   0.0 |  0.81
Other   |            | 0.1862     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367634.0 ave      367634 max      367634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367634
Ave neighs/atom = 45.954250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.250021834279, Press = 3.91102740588858
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -51720.078   -51720.078   -52004.196   -52004.196    274.78894    274.78894    48667.569    48667.569   -573.58465   -573.58465 
   22000   -51722.393   -51722.393   -52007.224   -52007.224    275.47793    275.47793    48652.272    48652.272    525.96551    525.96551 
Loop time of 203.228 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.425 ns/day, 56.452 hours/ns, 4.921 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    | 201.17     | 201.17     | 201.17     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22807    | 0.22807    | 0.22807    |   0.0 |  0.11
Output  | 0.00030591 | 0.00030591 | 0.00030591 |   0.0 |  0.00
Modify  | 1.6473     | 1.6473     | 1.6473     |   0.0 |  0.81
Other   |            | 0.1863     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367630.0 ave      367630 max      367630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367630
Ave neighs/atom = 45.953750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.281627592153, Press = 3.96427215435383
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -51722.393   -51722.393   -52007.224   -52007.224    275.47793    275.47793    48652.272    48652.272    525.96551    525.96551 
   23000   -51719.928   -51719.928   -52005.183   -52005.183    275.88735    275.88735    48648.986    48648.986    959.61481    959.61481 
Loop time of 203.012 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.426 ns/day, 56.392 hours/ns, 4.926 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 200.98     | 200.98     | 200.98     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22444    | 0.22444    | 0.22444    |   0.0 |  0.11
Output  | 0.00022798 | 0.00022798 | 0.00022798 |   0.0 |  0.00
Modify  | 1.6239     | 1.6239     | 1.6239     |   0.0 |  0.80
Other   |            | 0.1843     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367642.0 ave      367642 max      367642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367642
Ave neighs/atom = 45.955250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.240197079957, Press = 1.76101391517988
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -51719.928   -51719.928   -52005.183   -52005.183    275.88735    275.88735    48648.986    48648.986    959.61481    959.61481 
   24000   -51724.914   -51724.914   -52002.584   -52002.584     268.5526     268.5526    48689.141    48689.141   -2318.0014   -2318.0014 
Loop time of 192.305 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.449 ns/day, 53.418 hours/ns, 5.200 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    | 190.39     | 190.39     | 190.39     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21625    | 0.21625    | 0.21625    |   0.0 |  0.11
Output  | 0.00022335 | 0.00022335 | 0.00022335 |   0.0 |  0.00
Modify  | 1.5239     | 1.5239     | 1.5239     |   0.0 |  0.79
Other   |            | 0.1763     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367724.0 ave      367724 max      367724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367724
Ave neighs/atom = 45.965500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.217732204189, Press = 2.48223482804624
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -51724.914   -51724.914   -52002.584   -52002.584     268.5526     268.5526    48689.141    48689.141   -2318.0014   -2318.0014 
   25000   -51721.918   -51721.918   -52005.953   -52005.953    274.70872    274.70872    48646.865    48646.865    766.01805    766.01805 
Loop time of 171.13 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.505 ns/day, 47.536 hours/ns, 5.844 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 169.48     | 169.48     | 169.48     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19201    | 0.19201    | 0.19201    |   0.0 |  0.11
Output  | 0.00022109 | 0.00022109 | 0.00022109 |   0.0 |  0.00
Modify  | 1.3016     | 1.3016     | 1.3016     |   0.0 |  0.76
Other   |            | 0.1604     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367618.0 ave      367618 max      367618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367618
Ave neighs/atom = 45.952250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.206066135052, Press = 6.32894180577141
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -51721.918   -51721.918   -52005.953   -52005.953    274.70872    274.70872    48646.865    48646.865    766.01805    766.01805 
   26000    -51721.25    -51721.25   -52002.555   -52002.555    272.06717    272.06717     48630.86     48630.86    2089.8158    2089.8158 
Loop time of 176.154 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.490 ns/day, 48.932 hours/ns, 5.677 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    | 174.44     | 174.44     | 174.44     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19881    | 0.19881    | 0.19881    |   0.0 |  0.11
Output  | 0.00049588 | 0.00049588 | 0.00049588 |   0.0 |  0.00
Modify  | 1.3521     | 1.3521     | 1.3521     |   0.0 |  0.77
Other   |            | 0.1649     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367638.0 ave      367638 max      367638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367638
Ave neighs/atom = 45.954750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.26574231914, Press = 0.827019274162866
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -51721.25    -51721.25   -52002.555   -52002.555    272.06717    272.06717     48630.86     48630.86    2089.8158    2089.8158 
   27000   -51722.037   -51722.037   -52004.268   -52004.268    272.96285    272.96285    48676.099    48676.099   -1286.6894   -1286.6894 
Loop time of 186.458 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.463 ns/day, 51.794 hours/ns, 5.363 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    | 184.61     | 184.61     | 184.61     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20757    | 0.20757    | 0.20757    |   0.0 |  0.11
Output  | 0.00022285 | 0.00022285 | 0.00022285 |   0.0 |  0.00
Modify  | 1.4627     | 1.4627     | 1.4627     |   0.0 |  0.78
Other   |            | 0.1725     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367628.0 ave      367628 max      367628 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367628
Ave neighs/atom = 45.953500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.264929028744, Press = 1.81283119704499
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -51722.037   -51722.037   -52004.268   -52004.268    272.96285    272.96285    48676.099    48676.099   -1286.6894   -1286.6894 
   28000   -51722.426   -51722.426    -52004.53    -52004.53    272.84041    272.84041    48657.141    48657.141    49.981616    49.981616 
Loop time of 203.263 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.425 ns/day, 56.462 hours/ns, 4.920 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 201.2      | 201.2      | 201.2      |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22637    | 0.22637    | 0.22637    |   0.0 |  0.11
Output  | 0.00025973 | 0.00025973 | 0.00025973 |   0.0 |  0.00
Modify  | 1.6483     | 1.6483     | 1.6483     |   0.0 |  0.81
Other   |            | 0.1864     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367616.0 ave      367616 max      367616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367616
Ave neighs/atom = 45.952000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.303179143455, Press = 3.203888794238
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -51722.426   -51722.426    -52004.53    -52004.53    272.84041    272.84041    48657.141    48657.141    49.981616    49.981616 
   29000   -51722.262   -51722.262   -52005.618   -52005.618     274.0522     274.0522    48652.523    48652.523    463.03469    463.03469 
Loop time of 203.795 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.424 ns/day, 56.610 hours/ns, 4.907 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    | 201.73     | 201.73     | 201.73     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22786    | 0.22786    | 0.22786    |   0.0 |  0.11
Output  | 0.00031203 | 0.00031203 | 0.00031203 |   0.0 |  0.00
Modify  | 1.6472     | 1.6472     | 1.6472     |   0.0 |  0.81
Other   |            | 0.1876     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367642.0 ave      367642 max      367642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367642
Ave neighs/atom = 45.955250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.283313049768, Press = 1.83535656530865
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -51722.262   -51722.262   -52005.618   -52005.618     274.0522     274.0522    48652.523    48652.523    463.03469    463.03469 
   30000   -51724.073   -51724.073   -52005.739   -52005.739    272.41767    272.41767    48679.194    48679.194   -1632.1036   -1632.1036 
Loop time of 185.996 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.465 ns/day, 51.666 hours/ns, 5.376 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    | 184.14     | 184.14     | 184.14     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21117    | 0.21117    | 0.21117    |   0.0 |  0.11
Output  | 0.00030932 | 0.00030932 | 0.00030932 |   0.0 |  0.00
Modify  | 1.4702     | 1.4702     | 1.4702     |   0.0 |  0.79
Other   |            | 0.1739     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367612.0 ave      367612 max      367612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367612
Ave neighs/atom = 45.951500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.286976604175, Press = 1.79628143259403
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -51724.073   -51724.073   -52005.739   -52005.739    272.41767    272.41767    48679.194    48679.194   -1632.1036   -1632.1036 
   31000    -51717.66    -51717.66   -52002.818   -52002.818    275.79438    275.79438    48653.057    48653.057    659.56598    659.56598 
Loop time of 192.549 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.449 ns/day, 53.486 hours/ns, 5.193 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    | 190.61     | 190.61     | 190.61     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21789    | 0.21789    | 0.21789    |   0.0 |  0.11
Output  | 0.00022296 | 0.00022296 | 0.00022296 |   0.0 |  0.00
Modify  | 1.5435     | 1.5435     | 1.5435     |   0.0 |  0.80
Other   |            | 0.1783     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367616.0 ave      367616 max      367616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367616
Ave neighs/atom = 45.952000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.298622864785, Press = 4.78119562222781
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000    -51717.66    -51717.66   -52002.818   -52002.818    275.79438    275.79438    48653.057    48653.057    659.56598    659.56598 
   32000   -51723.278   -51723.278   -52005.781   -52005.781    273.22633    273.22633    48623.295    48623.295    2450.5124    2450.5124 
Loop time of 197.756 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.437 ns/day, 54.932 hours/ns, 5.057 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    | 195.77     | 195.77     | 195.77     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21992    | 0.21992    | 0.21992    |   0.0 |  0.11
Output  | 0.00022122 | 0.00022122 | 0.00022122 |   0.0 |  0.00
Modify  | 1.5851     | 1.5851     | 1.5851     |   0.0 |  0.80
Other   |            | 0.181      |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367618.0 ave      367618 max      367618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367618
Ave neighs/atom = 45.952250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.276188605982, Press = 0.938922358847475
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -51723.278   -51723.278   -52005.781   -52005.781    273.22633    273.22633    48623.295    48623.295    2450.5124    2450.5124 
   33000   -51727.619   -51727.619   -52008.596   -52008.596    271.75097    271.75097    48680.336    48680.336   -2045.4832   -2045.4832 
Loop time of 176.927 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.488 ns/day, 49.146 hours/ns, 5.652 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    | 175.18     | 175.18     | 175.18     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20304    | 0.20304    | 0.20304    |   0.0 |  0.11
Output  | 0.00022682 | 0.00022682 | 0.00022682 |   0.0 |  0.00
Modify  | 1.3729     | 1.3729     | 1.3729     |   0.0 |  0.78
Other   |            | 0.1657     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367668.0 ave      367668 max      367668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367668
Ave neighs/atom = 45.958500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.274609649289, Press = 0.678062963473552
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -51727.619   -51727.619   -52008.596   -52008.596    271.75097    271.75097    48680.336    48680.336   -2045.4832   -2045.4832 
   34000   -51722.401   -51722.401   -52004.587   -52004.587    272.91953    272.91953    48661.506    48661.506   -332.72244   -332.72244 
Loop time of 172.841 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.500 ns/day, 48.011 hours/ns, 5.786 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    | 171.14     | 171.14     | 171.14     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20371    | 0.20371    | 0.20371    |   0.0 |  0.12
Output  | 0.00022155 | 0.00022155 | 0.00022155 |   0.0 |  0.00
Modify  | 1.3301     | 1.3301     | 1.3301     |   0.0 |  0.77
Other   |            | 0.1625     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367624.0 ave      367624 max      367624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367624
Ave neighs/atom = 45.953000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.256639985993, Press = 3.17972065729462
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -51722.401   -51722.401   -52004.587   -52004.587    272.91953    272.91953    48661.506    48661.506   -332.72244   -332.72244 
   35000   -51726.101   -51726.101   -52007.434   -52007.434     272.0951     272.0951    48646.043    48646.043    663.38133    663.38133 
Loop time of 171.322 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.504 ns/day, 47.589 hours/ns, 5.837 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    | 169.66     | 169.66     | 169.66     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19476    | 0.19476    | 0.19476    |   0.0 |  0.11
Output  | 0.00026832 | 0.00026832 | 0.00026832 |   0.0 |  0.00
Modify  | 1.3051     | 1.3051     | 1.3051     |   0.0 |  0.76
Other   |            | 0.1613     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367624.0 ave      367624 max      367624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367624
Ave neighs/atom = 45.953000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.208346532356, Press = 1.63045356515012
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -51726.101   -51726.101   -52007.434   -52007.434     272.0951     272.0951    48646.043    48646.043    663.38133    663.38133 
   36000   -51720.646   -51720.646   -52006.665   -52006.665    276.62676    276.62676    48663.246    48663.246   -268.46658   -268.46658 
Loop time of 171.239 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.505 ns/day, 47.566 hours/ns, 5.840 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    | 169.58     | 169.58     | 169.58     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19323    | 0.19323    | 0.19323    |   0.0 |  0.11
Output  | 0.00022416 | 0.00022416 | 0.00022416 |   0.0 |  0.00
Modify  | 1.3028     | 1.3028     | 1.3028     |   0.0 |  0.76
Other   |            | 0.1613     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367620.0 ave      367620 max      367620 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367620
Ave neighs/atom = 45.952500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.177882807902, Press = 1.49957698142648
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -51720.646   -51720.646   -52006.665   -52006.665    276.62676    276.62676    48663.246    48663.246   -268.46658   -268.46658 
   37000   -51724.093   -51724.093   -52005.235   -52005.235    271.91031    271.91031    48659.228    48659.228   -189.26617   -189.26617 
Loop time of 186.074 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.464 ns/day, 51.687 hours/ns, 5.374 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    | 184.23     | 184.23     | 184.23     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21048    | 0.21048    | 0.21048    |   0.0 |  0.11
Output  | 0.00022366 | 0.00022366 | 0.00022366 |   0.0 |  0.00
Modify  | 1.4587     | 1.4587     | 1.4587     |   0.0 |  0.78
Other   |            | 0.1727     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367616.0 ave      367616 max      367616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367616
Ave neighs/atom = 45.952000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.159260934066, Press = 1.97717648158047
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -51724.093   -51724.093   -52005.235   -52005.235    271.91031    271.91031    48659.228    48659.228   -189.26617   -189.26617 
   38000   -51728.137   -51728.137   -52004.967   -52004.967    267.73925    267.73925    48640.987    48640.987    1215.0749    1215.0749 
Loop time of 194.204 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.445 ns/day, 53.946 hours/ns, 5.149 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    | 192.25     | 192.25     | 192.25     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22188    | 0.22188    | 0.22188    |   0.0 |  0.11
Output  | 0.00021822 | 0.00021822 | 0.00021822 |   0.0 |  0.00
Modify  | 1.5582     | 1.5582     | 1.5582     |   0.0 |  0.80
Other   |            | 0.1785     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367670.0 ave      367670 max      367670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367670
Ave neighs/atom = 45.958750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.158824931034, Press = 1.57361958441885
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -51728.137   -51728.137   -52004.967   -52004.967    267.73925    267.73925    48640.987    48640.987    1215.0749    1215.0749 
   39000   -51721.597   -51721.597   -52001.264   -52001.264    270.48322    270.48322    48667.654    48667.654   -682.67467   -682.67467 
Loop time of 197.491 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.437 ns/day, 54.858 hours/ns, 5.064 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.5      | 195.5      | 195.5      |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22319    | 0.22319    | 0.22319    |   0.0 |  0.11
Output  | 0.00030741 | 0.00030741 | 0.00030741 |   0.0 |  0.00
Modify  | 1.5832     | 1.5832     | 1.5832     |   0.0 |  0.80
Other   |            | 0.1825     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367658.0 ave      367658 max      367658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367658
Ave neighs/atom = 45.957250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.120727342092, Press = 0.993242103284041
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -51721.597   -51721.597   -52001.264   -52001.264    270.48322    270.48322    48667.654    48667.654   -682.67467   -682.67467 
   40000   -51732.104   -51732.104   -52012.257   -52012.257    270.95291    270.95291    48662.133    48662.133   -690.54298   -690.54298 
Loop time of 203.091 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.425 ns/day, 56.414 hours/ns, 4.924 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 201.02     | 201.02     | 201.02     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23022    | 0.23022    | 0.23022    |   0.0 |  0.11
Output  | 0.00031314 | 0.00031314 | 0.00031314 |   0.0 |  0.00
Modify  | 1.6487     | 1.6487     | 1.6487     |   0.0 |  0.81
Other   |            | 0.187      |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367624.0 ave      367624 max      367624 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367624
Ave neighs/atom = 45.953000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.10996930643, Press = 2.41057056825941
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -51732.104   -51732.104   -52012.257   -52012.257    270.95291    270.95291    48662.133    48662.133   -690.54298   -690.54298 
   41000     -51719.5     -51719.5   -52003.576   -52003.576    274.74738    274.74738    48624.812    48624.812    2443.9497    2443.9497 
Loop time of 203.093 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.425 ns/day, 56.415 hours/ns, 4.924 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 201.04     | 201.04     | 201.04     |   0.0 | 98.99
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2279     | 0.2279     | 0.2279     |   0.0 |  0.11
Output  | 0.00022208 | 0.00022208 | 0.00022208 |   0.0 |  0.00
Modify  | 1.6375     | 1.6375     | 1.6375     |   0.0 |  0.81
Other   |            | 0.1869     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367652.0 ave      367652 max      367652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367652
Ave neighs/atom = 45.956500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.083944465248, Press = 1.61384294743399
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000     -51719.5     -51719.5   -52003.576   -52003.576    274.74738    274.74738    48624.812    48624.812    2443.9497    2443.9497 
   42000   -51726.252   -51726.252   -52003.272   -52003.272    267.92279    267.92279     48678.18     48678.18    -1644.093    -1644.093 
Loop time of 172.087 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.502 ns/day, 47.802 hours/ns, 5.811 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    | 170.41     | 170.41     | 170.41     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19726    | 0.19726    | 0.19726    |   0.0 |  0.11
Output  | 0.00022012 | 0.00022012 | 0.00022012 |   0.0 |  0.00
Modify  | 1.3133     | 1.3133     | 1.3133     |   0.0 |  0.76
Other   |            | 0.1631     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367634.0 ave      367634 max      367634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367634
Ave neighs/atom = 45.954250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.079508351605, Press = -0.952274974994051
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -51726.252   -51726.252   -52003.272   -52003.272    267.92279    267.92279     48678.18     48678.18    -1644.093    -1644.093 
   43000   -51722.458   -51722.458   -52003.923   -52003.923    272.22214    272.22214    48680.791    48680.791   -1610.2348   -1610.2348 
Loop time of 171.337 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.504 ns/day, 47.594 hours/ns, 5.836 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    | 169.67     | 169.67     | 169.67     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19716    | 0.19716    | 0.19716    |   0.0 |  0.12
Output  | 0.00022034 | 0.00022034 | 0.00022034 |   0.0 |  0.00
Modify  | 1.3064     | 1.3064     | 1.3064     |   0.0 |  0.76
Other   |            | 0.162      |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367554.0 ave      367554 max      367554 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367554
Ave neighs/atom = 45.944250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.070505588889, Press = 2.53102584919528
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -51722.458   -51722.458   -52003.923   -52003.923    272.22214    272.22214    48680.791    48680.791   -1610.2348   -1610.2348 
   44000   -51727.248   -51727.248   -52008.271   -52008.271    271.79511    271.79511    48641.328    48641.328    1135.9964    1135.9964 
Loop time of 171.337 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.504 ns/day, 47.594 hours/ns, 5.836 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    | 169.67     | 169.67     | 169.67     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19588    | 0.19588    | 0.19588    |   0.0 |  0.11
Output  | 0.00022028 | 0.00022028 | 0.00022028 |   0.0 |  0.00
Modify  | 1.3124     | 1.3124     | 1.3124     |   0.0 |  0.77
Other   |            | 0.1625     |            |       |  0.09

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367574.0 ave      367574 max      367574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367574
Ave neighs/atom = 45.946750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.042980168413, Press = 1.48925864144838
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -51727.248   -51727.248   -52008.271   -52008.271    271.79511    271.79511    48641.328    48641.328    1135.9964    1135.9964 
   45000   -51721.711   -51721.711   -52007.686   -52007.686    276.58461    276.58461    48666.103    48666.103   -515.13618   -515.13618 
Loop time of 171.665 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.503 ns/day, 47.685 hours/ns, 5.825 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 169.99     | 169.99     | 169.99     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19774    | 0.19774    | 0.19774    |   0.0 |  0.12
Output  | 0.000279   | 0.000279   | 0.000279   |   0.0 |  0.00
Modify  | 1.3148     | 1.3148     | 1.3148     |   0.0 |  0.77
Other   |            | 0.1636     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367676.0 ave      367676 max      367676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367676
Ave neighs/atom = 45.959500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.034436720887, Press = 0.829035802657213
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -51721.711   -51721.711   -52007.686   -52007.686    276.58461    276.58461    48666.103    48666.103   -515.13618   -515.13618 
   46000   -51727.095   -51727.095   -52006.264   -52006.264      270.002      270.002    48665.708    48665.708   -744.57363   -744.57363 
Loop time of 168.917 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.511 ns/day, 46.922 hours/ns, 5.920 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    | 167.26     | 167.26     | 167.26     |   0.0 | 99.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19698    | 0.19698    | 0.19698    |   0.0 |  0.12
Output  | 0.00020842 | 0.00020842 | 0.00020842 |   0.0 |  0.00
Modify  | 1.2945     | 1.2945     | 1.2945     |   0.0 |  0.77
Other   |            | 0.1614     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367638.0 ave      367638 max      367638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367638
Ave neighs/atom = 45.954750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.00431785308, Press = 1.81397122035446
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -51727.095   -51727.095   -52006.264   -52006.264      270.002      270.002    48665.708    48665.708   -744.57363   -744.57363 
   47000   -51725.113   -51725.113   -52004.224   -52004.224    269.94651    269.94651    48629.492    48629.492    2005.3668    2005.3668 
Loop time of 162.623 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.531 ns/day, 45.173 hours/ns, 6.149 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    | 161.01     | 161.01     | 161.01     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19624    | 0.19624    | 0.19624    |   0.0 |  0.12
Output  | 0.00027277 | 0.00027277 | 0.00027277 |   0.0 |  0.00
Modify  | 1.2623     | 1.2623     | 1.2623     |   0.0 |  0.78
Other   |            | 0.1573     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367638.0 ave      367638 max      367638 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367638
Ave neighs/atom = 45.954750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.02474927931, Press = 1.37302420231995
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -51725.113   -51725.113   -52004.224   -52004.224    269.94651    269.94651    48629.492    48629.492    2005.3668    2005.3668 
   48000    -51717.37    -51717.37   -52001.215   -52001.215    274.52377    274.52377    48677.414    48677.414   -1278.4231   -1278.4231 
Loop time of 162.2 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.533 ns/day, 45.056 hours/ns, 6.165 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    | 160.59     | 160.59     | 160.59     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19481    | 0.19481    | 0.19481    |   0.0 |  0.12
Output  | 0.00022282 | 0.00022282 | 0.00022282 |   0.0 |  0.00
Modify  | 1.2631     | 1.2631     | 1.2631     |   0.0 |  0.78
Other   |            | 0.1572     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367640.0 ave      367640 max      367640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367640
Ave neighs/atom = 45.955000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.048354995381, Press = -0.218336725840876
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000    -51717.37    -51717.37   -52001.215   -52001.215    274.52377    274.52377    48677.414    48677.414   -1278.4231   -1278.4231 
   49000   -51724.377   -51724.377   -52008.625   -52008.625    274.91478    274.91478    48678.249    48678.249    -1522.376    -1522.376 
Loop time of 162.321 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.532 ns/day, 45.089 hours/ns, 6.161 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    | 160.7      | 160.7      | 160.7      |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19766    | 0.19766    | 0.19766    |   0.0 |  0.12
Output  | 0.00026687 | 0.00026687 | 0.00026687 |   0.0 |  0.00
Modify  | 1.2666     | 1.2666     | 1.2666     |   0.0 |  0.78
Other   |            | 0.1566     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367612.0 ave      367612 max      367612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367612
Ave neighs/atom = 45.951500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.082196012791, Press = 2.35700362533823
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000   -51724.377   -51724.377   -52008.625   -52008.625    274.91478    274.91478    48678.249    48678.249    -1522.376    -1522.376 
   50000    -51717.73    -51717.73   -52001.674   -52001.674    274.62065    274.62065    48630.934    48630.934     2205.014     2205.014 
Loop time of 162.105 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.533 ns/day, 45.029 hours/ns, 6.169 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    | 160.5      | 160.5      | 160.5      |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19511    | 0.19511    | 0.19511    |   0.0 |  0.12
Output  | 0.00027748 | 0.00027748 | 0.00027748 |   0.0 |  0.00
Modify  | 1.2581     | 1.2581     | 1.2581     |   0.0 |  0.78
Other   |            | 0.1567     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367674.0 ave      367674 max      367674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367674
Ave neighs/atom = 45.959250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.090146698961, Press = 1.44613556247425
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   50000    -51717.73    -51717.73   -52001.674   -52001.674    274.62065    274.62065    48630.934    48630.934     2205.014     2205.014 
   51000   -51724.369   -51724.369   -52005.606   -52005.606    272.00229    272.00229    48661.826    48661.826   -241.85501   -241.85501 
Loop time of 161.548 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.535 ns/day, 44.874 hours/ns, 6.190 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    | 159.94     | 159.94     | 159.94     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19594    | 0.19594    | 0.19594    |   0.0 |  0.12
Output  | 0.00021075 | 0.00021075 | 0.00021075 |   0.0 |  0.00
Modify  | 1.2523     | 1.2523     | 1.2523     |   0.0 |  0.78
Other   |            | 0.1554     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367616.0 ave      367616 max      367616 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367616
Ave neighs/atom = 45.952000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.106236230597, Press = 0.666739610866112
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   51000   -51724.369   -51724.369   -52005.606   -52005.606    272.00229    272.00229    48661.826    48661.826   -241.85501   -241.85501 
   52000    -51723.37    -51723.37   -52010.235   -52010.235    277.44507    277.44507    48662.604    48662.604   -435.71832   -435.71832 
Loop time of 161.928 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.534 ns/day, 44.980 hours/ns, 6.176 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    | 160.32     | 160.32     | 160.32     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19743    | 0.19743    | 0.19743    |   0.0 |  0.12
Output  | 0.00021121 | 0.00021121 | 0.00021121 |   0.0 |  0.00
Modify  | 1.2545     | 1.2545     | 1.2545     |   0.0 |  0.77
Other   |            | 0.1566     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367664.0 ave      367664 max      367664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367664
Ave neighs/atom = 45.958000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.109955586432, Press = 1.34569371364508
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   52000    -51723.37    -51723.37   -52010.235   -52010.235    277.44507    277.44507    48662.604    48662.604   -435.71832   -435.71832 
   53000   -51717.958   -51717.958   -52003.134   -52003.134    275.81156    275.81156    48649.167    48649.167    743.00282    743.00282 
Loop time of 161.729 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.534 ns/day, 44.925 hours/ns, 6.183 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    | 160.12     | 160.12     | 160.12     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19478    | 0.19478    | 0.19478    |   0.0 |  0.12
Output  | 0.00020807 | 0.00020807 | 0.00020807 |   0.0 |  0.00
Modify  | 1.2556     | 1.2556     | 1.2556     |   0.0 |  0.78
Other   |            | 0.1581     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367642.0 ave      367642 max      367642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367642
Ave neighs/atom = 45.955250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.112698596119, Press = 1.26530040886457
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 = 4.1
  ghost atom cutoff = 4.1
  binsize = 2.05, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 4.1
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.829 | 5.829 | 5.829 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   53000   -51717.958   -51717.958   -52003.134   -52003.134    275.81156    275.81156    48649.167    48649.167    743.00282    743.00282 
   54000   -51723.467   -51723.467    -52004.22    -52004.22    271.53439    271.53439    48655.674    48655.674    70.864584    70.864584 
Loop time of 162.405 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.532 ns/day, 45.113 hours/ns, 6.157 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 160.79     | 160.79     | 160.79     |   0.0 | 99.00
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19547    | 0.19547    | 0.19547    |   0.0 |  0.12
Output  | 0.00033911 | 0.00033911 | 0.00033911 |   0.0 |  0.00
Modify  | 1.2621     | 1.2621     | 1.2621     |   0.0 |  0.78
Other   |            | 0.1588     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6725.00 ave        6725 max        6725 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:      367652.0 ave      367652 max      367652 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367652
Ave neighs/atom = 45.956500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
48658.0444869987

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0