# 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 3.5562932789325723*${_u_distance}
variable latticeconst_converted equal 3.5562932789325723*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55629327893257
Lattice spacing in x,y,z = 3.5562933 3.5562933 3.5562933
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 (35.562933 35.562933 35.562933)
  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 (35.562933 35.562933 35.562933)
  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_Tersoff_1994_SiC__MO_794973922560_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 44977.2301895718    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44977.2301895718/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44977.2301895718/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44977.2301895718/(1*1*${_u_distance})
variable      V0_metal equal 44977.2301895718/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44977.2301895718*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44977.2301895718 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_794973922560_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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -59501.484   -59501.484   -59783.908   -59783.908       273.15       273.15     44977.23     44977.23    6706.9963    6706.9963 
    1000   -59191.637   -59191.637   -59480.432   -59480.432     279.3126     279.3126    45148.717    45148.717    2686.8885    2686.8885 
Loop time of 250.83 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.344 ns/day, 69.675 hours/ns, 3.987 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 249.07     | 249.07     | 249.07     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24613    | 0.24613    | 0.24613    |   0.0 |  0.10
Output  | 0.00039608 | 0.00039608 | 0.00039608 |   0.0 |  0.00
Modify  | 1.3437     | 1.3437     | 1.3437     |   0.0 |  0.54
Other   |            | 0.1652     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      688000.0 ave      688000 max      688000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688000
Ave neighs/atom = 86.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -59191.637   -59191.637   -59480.432   -59480.432     279.3126     279.3126    45148.717    45148.717    2686.8885    2686.8885 
    2000   -59220.973   -59220.973   -59497.338   -59497.338    267.29023    267.29023    45160.333    45160.333    490.05171    490.05171 
Loop time of 275.004 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.314 ns/day, 76.390 hours/ns, 3.636 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 273.07     | 273.07     | 273.07     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2606     | 0.2606     | 0.2606     |   0.0 |  0.09
Output  | 0.00027138 | 0.00027138 | 0.00027138 |   0.0 |  0.00
Modify  | 1.4954     | 1.4954     | 1.4954     |   0.0 |  0.54
Other   |            | 0.1789     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      704276.0 ave      704276 max      704276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704276
Ave neighs/atom = 88.034500
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -59220.973   -59220.973   -59497.338   -59497.338    267.29023    267.29023    45160.333    45160.333    490.05171    490.05171 
    3000     -59208.4     -59208.4   -59485.207   -59485.207    267.71774    267.71774     45178.46     45178.46   -666.05556   -666.05556 
Loop time of 270.253 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.320 ns/day, 75.070 hours/ns, 3.700 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 268.36     | 268.36     | 268.36     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25498    | 0.25498    | 0.25498    |   0.0 |  0.09
Output  | 0.00026156 | 0.00026156 | 0.00026156 |   0.0 |  0.00
Modify  | 1.4622     | 1.4622     | 1.4622     |   0.0 |  0.54
Other   |            | 0.1757     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      703118.0 ave      703118 max      703118 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703118
Ave neighs/atom = 87.889750
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000     -59208.4     -59208.4   -59485.207   -59485.207    267.71774    267.71774     45178.46     45178.46   -666.05556   -666.05556 
    4000   -59211.537   -59211.537   -59498.228   -59498.228    277.27695    277.27695    45185.066    45185.066   -1876.6946   -1876.6946 
Loop time of 274.52 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.315 ns/day, 76.256 hours/ns, 3.643 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    | 272.58     | 272.58     | 272.58     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26013    | 0.26013    | 0.26013    |   0.0 |  0.09
Output  | 0.00026413 | 0.00026413 | 0.00026413 |   0.0 |  0.00
Modify  | 1.4972     | 1.4972     | 1.4972     |   0.0 |  0.55
Other   |            | 0.178      |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      702846.0 ave      702846 max      702846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702846
Ave neighs/atom = 87.855750
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -59211.537   -59211.537   -59498.228   -59498.228    277.27695    277.27695    45185.066    45185.066   -1876.6946   -1876.6946 
    5000   -59215.703   -59215.703   -59498.615   -59498.615    273.62235    273.62235    45189.796    45189.796    -2195.224    -2195.224 
Loop time of 274.344 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.315 ns/day, 76.207 hours/ns, 3.645 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    | 272.42     | 272.42     | 272.42     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25687    | 0.25687    | 0.25687    |   0.0 |  0.09
Output  | 0.00022526 | 0.00022526 | 0.00022526 |   0.0 |  0.00
Modify  | 1.4891     | 1.4891     | 1.4891     |   0.0 |  0.54
Other   |            | 0.1775     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      702726.0 ave      702726 max      702726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702726
Ave neighs/atom = 87.840750
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 = 272.630030712768, Press = 311.395163142306
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -59215.703   -59215.703   -59498.615   -59498.615    273.62235    273.62235    45189.796    45189.796    -2195.224    -2195.224 
    6000   -59206.907   -59206.907   -59495.997   -59495.997    279.59666    279.59666    45206.106    45206.106   -3431.6962   -3431.6962 
Loop time of 269.95 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.320 ns/day, 74.986 hours/ns, 3.704 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 268.01     | 268.01     | 268.01     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25663    | 0.25663    | 0.25663    |   0.0 |  0.10
Output  | 0.00021949 | 0.00021949 | 0.00021949 |   0.0 |  0.00
Modify  | 1.5039     | 1.5039     | 1.5039     |   0.0 |  0.56
Other   |            | 0.1759     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      702954.0 ave      702954 max      702954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702954
Ave neighs/atom = 87.869250
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 = 272.7976692202, Press = -25.9073966575869
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -59206.907   -59206.907   -59495.997   -59495.997    279.59666    279.59666    45206.106    45206.106   -3431.6962   -3431.6962 
    7000   -59217.099   -59217.099   -59491.671   -59491.671    265.55626    265.55626    45179.179    45179.179   -995.87919   -995.87919 
Loop time of 270.528 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.319 ns/day, 75.147 hours/ns, 3.696 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 268.58     | 268.58     | 268.58     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25721    | 0.25721    | 0.25721    |   0.0 |  0.10
Output  | 0.00029188 | 0.00029188 | 0.00029188 |   0.0 |  0.00
Modify  | 1.5154     | 1.5154     | 1.5154     |   0.0 |  0.56
Other   |            | 0.1768     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      701818.0 ave      701818 max      701818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701818
Ave neighs/atom = 87.727250
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 = 272.990774388806, Press = -25.5468795798002
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -59217.099   -59217.099   -59491.671   -59491.671    265.55626    265.55626    45179.179    45179.179   -995.87919   -995.87919 
    8000   -59208.177   -59208.177   -59490.799   -59490.799    273.34094    273.34094    45162.874    45162.874    646.26617    646.26617 
Loop time of 280.498 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.308 ns/day, 77.916 hours/ns, 3.565 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    | 278.47     | 278.47     | 278.47     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26479    | 0.26479    | 0.26479    |   0.0 |  0.09
Output  | 0.00021924 | 0.00021924 | 0.00021924 |   0.0 |  0.00
Modify  | 1.5776     | 1.5776     | 1.5776     |   0.0 |  0.56
Other   |            | 0.1825     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      703246.0 ave      703246 max      703246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703246
Ave neighs/atom = 87.905750
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 = 273.095759140565, Press = 1.3725840257395
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -59208.177   -59208.177   -59490.799   -59490.799    273.34094    273.34094    45162.874    45162.874    646.26617    646.26617 
    9000   -59213.808   -59213.808   -59494.189   -59494.189     271.1747     271.1747     45153.06     45153.06     1432.975     1432.975 
Loop time of 280.534 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.308 ns/day, 77.926 hours/ns, 3.565 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 278.54     | 278.54     | 278.54     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26391    | 0.26391    | 0.26391    |   0.0 |  0.09
Output  | 0.00030926 | 0.00030926 | 0.00030926 |   0.0 |  0.00
Modify  | 1.5508     | 1.5508     | 1.5508     |   0.0 |  0.55
Other   |            | 0.1802     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      703678.0 ave      703678 max      703678 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703678
Ave neighs/atom = 87.959750
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 = 273.036028027415, Press = 6.69987541757722
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -59213.808   -59213.808   -59494.189   -59494.189     271.1747     271.1747     45153.06     45153.06     1432.975     1432.975 
   10000   -59214.241   -59214.241    -59497.53    -59497.53    273.98636    273.98636    45146.441    45146.441    2267.2685    2267.2685 
Loop time of 269.365 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.321 ns/day, 74.824 hours/ns, 3.712 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 267.45     | 267.45     | 267.45     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25496    | 0.25496    | 0.25496    |   0.0 |  0.09
Output  | 0.00029105 | 0.00029105 | 0.00029105 |   0.0 |  0.00
Modify  | 1.4873     | 1.4873     | 1.4873     |   0.0 |  0.55
Other   |            | 0.175      |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      703228.0 ave      703228 max      703228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703228
Ave neighs/atom = 87.903500
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 = 273.121650878535, Press = 11.3641129806009
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -59214.241   -59214.241    -59497.53    -59497.53    273.98636    273.98636    45146.441    45146.441    2267.2685    2267.2685 
   11000   -59206.599   -59206.599    -59492.31    -59492.31    276.32979    276.32979     45147.51     45147.51    2259.6296    2259.6296 
Loop time of 274.543 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.315 ns/day, 76.262 hours/ns, 3.642 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    | 272.58     | 272.58     | 272.58     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26157    | 0.26157    | 0.26157    |   0.0 |  0.10
Output  | 0.00027128 | 0.00027128 | 0.00027128 |   0.0 |  0.00
Modify  | 1.5262     | 1.5262     | 1.5262     |   0.0 |  0.56
Other   |            | 0.179      |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      703434.0 ave      703434 max      703434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703434
Ave neighs/atom = 87.929250
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 = 273.106374592517, Press = 17.102712107638
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -59206.599   -59206.599    -59492.31    -59492.31    276.32979    276.32979     45147.51     45147.51    2259.6296    2259.6296 
   12000   -59213.694   -59213.694   -59497.634   -59497.634    274.61644    274.61644    45161.554    45161.554    673.16338    673.16338 
Loop time of 273.026 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.316 ns/day, 75.841 hours/ns, 3.663 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 271.08     | 271.08     | 271.08     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26069    | 0.26069    | 0.26069    |   0.0 |  0.10
Output  | 0.00022003 | 0.00022003 | 0.00022003 |   0.0 |  0.00
Modify  | 1.5121     | 1.5121     | 1.5121     |   0.0 |  0.55
Other   |            | 0.1767     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      703882.0 ave      703882 max      703882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703882
Ave neighs/atom = 87.985250
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 = 273.245970982132, Press = 20.7548683732871
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -59213.694   -59213.694   -59497.634   -59497.634    274.61644    274.61644    45161.554    45161.554    673.16338    673.16338 
   13000   -59210.975   -59210.975    -59493.12    -59493.12    272.88043    272.88043    45184.554    45184.554   -1423.3776   -1423.3776 
Loop time of 275.768 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.313 ns/day, 76.602 hours/ns, 3.626 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 273.77     | 273.77     | 273.77     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26384    | 0.26384    | 0.26384    |   0.0 |  0.10
Output  | 0.00022509 | 0.00022509 | 0.00022509 |   0.0 |  0.00
Modify  | 1.5568     | 1.5568     | 1.5568     |   0.0 |  0.56
Other   |            | 0.1804     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      703084.0 ave      703084 max      703084 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703084
Ave neighs/atom = 87.885500
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 = 273.343980789722, Press = 12.2366770870222
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -59210.975   -59210.975    -59493.12    -59493.12    272.88043    272.88043    45184.554    45184.554   -1423.3776   -1423.3776 
   14000   -59213.053   -59213.053   -59498.564   -59498.564    276.13586    276.13586    45181.679    45181.679   -1440.3947   -1440.3947 
Loop time of 270.98 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.319 ns/day, 75.272 hours/ns, 3.690 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 269.03     | 269.03     | 269.03     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25959    | 0.25959    | 0.25959    |   0.0 |  0.10
Output  | 0.00026207 | 0.00026207 | 0.00026207 |   0.0 |  0.00
Modify  | 1.5141     | 1.5141     | 1.5141     |   0.0 |  0.56
Other   |            | 0.1768     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      702722.0 ave      702722 max      702722 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702722
Ave neighs/atom = 87.840250
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 = 273.317617979382, Press = 6.20134528919116
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -59213.053   -59213.053   -59498.564   -59498.564    276.13586    276.13586    45181.679    45181.679   -1440.3947   -1440.3947 
   15000   -59211.916   -59211.916   -59493.838   -59493.838    272.66396    272.66396    45181.811    45181.811   -1245.2342   -1245.2342 
Loop time of 274.271 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.315 ns/day, 76.186 hours/ns, 3.646 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    | 272.29     | 272.29     | 272.29     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.261      | 0.261      | 0.261      |   0.0 |  0.10
Output  | 0.00051069 | 0.00051069 | 0.00051069 |   0.0 |  0.00
Modify  | 1.5383     | 1.5383     | 1.5383     |   0.0 |  0.56
Other   |            | 0.1798     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      702346.0 ave      702346 max      702346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702346
Ave neighs/atom = 87.793250
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 = 273.319751856868, Press = 3.4994431583619
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -59211.916   -59211.916   -59493.838   -59493.838    272.66396    272.66396    45181.811    45181.811   -1245.2342   -1245.2342 
   16000   -59210.992   -59210.992   -59494.486   -59494.486    274.18495    274.18495    45181.204    45181.204   -1224.3624   -1224.3624 
Loop time of 276.855 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.312 ns/day, 76.904 hours/ns, 3.612 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 274.86     | 274.86     | 274.86     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.262      | 0.262      | 0.262      |   0.0 |  0.09
Output  | 0.00022072 | 0.00022072 | 0.00022072 |   0.0 |  0.00
Modify  | 1.5543     | 1.5543     | 1.5543     |   0.0 |  0.56
Other   |            | 0.1809     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      702582.0 ave      702582 max      702582 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702582
Ave neighs/atom = 87.822750
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 = 273.279185771654, Press = 0.926221896437616
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -59210.992   -59210.992   -59494.486   -59494.486    274.18495    274.18495    45181.204    45181.204   -1224.3624   -1224.3624 
   17000    -59216.02    -59216.02   -59493.028   -59493.028    267.91169    267.91169    45170.028    45170.028   -146.50475   -146.50475 
Loop time of 270.696 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.319 ns/day, 75.193 hours/ns, 3.694 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 268.78     | 268.78     | 268.78     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25649    | 0.25649    | 0.25649    |   0.0 |  0.09
Output  | 0.00030002 | 0.00030002 | 0.00030002 |   0.0 |  0.00
Modify  | 1.4834     | 1.4834     | 1.4834     |   0.0 |  0.55
Other   |            | 0.1754     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      702896.0 ave      702896 max      702896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702896
Ave neighs/atom = 87.862000
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 = 273.263836334393, Press = -4.13763240765528
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -59216.02    -59216.02   -59493.028   -59493.028    267.91169    267.91169    45170.028    45170.028   -146.50475   -146.50475 
   18000   -59211.945   -59211.945   -59492.848   -59492.848    271.67966    271.67966    45145.381    45145.381    2396.0055    2396.0055 
Loop time of 272.617 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.317 ns/day, 75.727 hours/ns, 3.668 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    | 270.65     | 270.65     | 270.65     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26012    | 0.26012    | 0.26012    |   0.0 |  0.10
Output  | 0.00031372 | 0.00031372 | 0.00031372 |   0.0 |  0.00
Modify  | 1.5329     | 1.5329     | 1.5329     |   0.0 |  0.56
Other   |            | 0.1786     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      703114.0 ave      703114 max      703114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703114
Ave neighs/atom = 87.889250
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 = 273.243318353533, Press = -2.31200409537591
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -59211.945   -59211.945   -59492.848   -59492.848    271.67966    271.67966    45145.381    45145.381    2396.0055    2396.0055 
   19000   -59215.761   -59215.761     -59495.3     -59495.3    270.36025    270.36025    45141.351    45141.351    2818.8601    2818.8601 
Loop time of 273.008 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.316 ns/day, 75.836 hours/ns, 3.663 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 271.06     | 271.06     | 271.06     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25975    | 0.25975    | 0.25975    |   0.0 |  0.10
Output  | 0.00022526 | 0.00022526 | 0.00022526 |   0.0 |  0.00
Modify  | 1.5132     | 1.5132     | 1.5132     |   0.0 |  0.55
Other   |            | 0.1772     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      703410.0 ave      703410 max      703410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703410
Ave neighs/atom = 87.926250
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 = 273.138083771632, Press = 2.09181348743239
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -59215.761   -59215.761     -59495.3     -59495.3    270.36025    270.36025    45141.351    45141.351    2818.8601    2818.8601 
   20000   -59211.197   -59211.197   -59494.182   -59494.182    273.69204    273.69204    45150.585    45150.585    2102.6029    2102.6029 
Loop time of 271.551 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.318 ns/day, 75.431 hours/ns, 3.683 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 269.61     | 269.61     | 269.61     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25917    | 0.25917    | 0.25917    |   0.0 |  0.10
Output  | 0.0002746  | 0.0002746  | 0.0002746  |   0.0 |  0.00
Modify  | 1.5088     | 1.5088     | 1.5088     |   0.0 |  0.56
Other   |            | 0.1768     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      703260.0 ave      703260 max      703260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703260
Ave neighs/atom = 87.907500
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 = 273.10119727477, Press = 4.0682401162798
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -59211.197   -59211.197   -59494.182   -59494.182    273.69204    273.69204    45150.585    45150.585    2102.6029    2102.6029 
   21000   -59207.144   -59207.144   -59492.546   -59492.546    276.02995    276.02995    45158.448    45158.448    1405.0334    1405.0334 
Loop time of 268.946 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.321 ns/day, 74.707 hours/ns, 3.718 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 267        | 267        | 267        |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25833    | 0.25833    | 0.25833    |   0.0 |  0.10
Output  | 0.00035459 | 0.00035459 | 0.00035459 |   0.0 |  0.00
Modify  | 1.5097     | 1.5097     | 1.5097     |   0.0 |  0.56
Other   |            | 0.1773     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      703406.0 ave      703406 max      703406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703406
Ave neighs/atom = 87.925750
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 = 273.064884894747, Press = 5.25911132743366
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -59207.144   -59207.144   -59492.546   -59492.546    276.02995    276.02995    45158.448    45158.448    1405.0334    1405.0334 
   22000   -59214.024   -59214.024   -59495.358   -59495.358     272.0961     272.0961    45170.178    45170.178   -76.100879   -76.100879 
Loop time of 266.856 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.324 ns/day, 74.127 hours/ns, 3.747 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    | 264.94     | 264.94     | 264.94     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25736    | 0.25736    | 0.25736    |   0.0 |  0.10
Output  | 0.00022271 | 0.00022271 | 0.00022271 |   0.0 |  0.00
Modify  | 1.4833     | 1.4833     | 1.4833     |   0.0 |  0.56
Other   |            | 0.1741     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      703080.0 ave      703080 max      703080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703080
Ave neighs/atom = 87.885000
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 = 273.115219938257, Press = 7.00206899679399
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -59214.024   -59214.024   -59495.358   -59495.358     272.0961     272.0961    45170.178    45170.178   -76.100879   -76.100879 
   23000    -59211.58    -59211.58   -59493.097   -59493.097    272.27363    272.27363    45207.212    45207.212   -3618.1434   -3618.1434 
Loop time of 265.316 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.326 ns/day, 73.699 hours/ns, 3.769 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    | 263.42     | 263.42     | 263.42     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2556     | 0.2556     | 0.2556     |   0.0 |  0.10
Output  | 0.00022475 | 0.00022475 | 0.00022475 |   0.0 |  0.00
Modify  | 1.4635     | 1.4635     | 1.4635     |   0.0 |  0.55
Other   |            | 0.1722     |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      702906.0 ave      702906 max      702906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702906
Ave neighs/atom = 87.863250
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 = 273.135931626572, Press = 7.95372512581109
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -59211.58    -59211.58   -59493.097   -59493.097    272.27363    272.27363    45207.212    45207.212   -3618.1434   -3618.1434 
   24000   -59217.208   -59217.208   -59500.391   -59500.391    273.88386    273.88386    45194.811    45194.811   -2633.3938   -2633.3938 
Loop time of 262.324 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.329 ns/day, 72.868 hours/ns, 3.812 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    | 260.47     | 260.47     | 260.47     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2511     | 0.2511     | 0.2511     |   0.0 |  0.10
Output  | 0.00022547 | 0.00022547 | 0.00022547 |   0.0 |  0.00
Modify  | 1.435      | 1.435      | 1.435      |   0.0 |  0.55
Other   |            | 0.1707     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      702184.0 ave      702184 max      702184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702184
Ave neighs/atom = 87.773000
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 = 273.145108653947, Press = 3.04514151107198
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -59217.208   -59217.208   -59500.391   -59500.391    273.88386    273.88386    45194.811    45194.811   -2633.3938   -2633.3938 
   25000   -59208.869   -59208.869   -59496.891   -59496.891    278.56397    278.56397    45188.098    45188.098   -1656.9839   -1656.9839 
Loop time of 267.387 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.323 ns/day, 74.274 hours/ns, 3.740 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    | 265.47     | 265.47     | 265.47     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25749    | 0.25749    | 0.25749    |   0.0 |  0.10
Output  | 0.00027055 | 0.00027055 | 0.00027055 |   0.0 |  0.00
Modify  | 1.4877     | 1.4877     | 1.4877     |   0.0 |  0.56
Other   |            | 0.173      |            |       |  0.06

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      702042.0 ave      702042 max      702042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702042
Ave neighs/atom = 87.755250
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 = 273.095120911963, Press = 1.36593591881482
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -59208.869   -59208.869   -59496.891   -59496.891    278.56397    278.56397    45188.098    45188.098   -1656.9839   -1656.9839 
   26000   -59217.352   -59217.352   -59496.596   -59496.596    270.07507    270.07507    45177.405    45177.405   -974.32242   -974.32242 
Loop time of 265.673 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.325 ns/day, 73.798 hours/ns, 3.764 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    | 263.78     | 263.78     | 263.78     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25525    | 0.25525    | 0.25525    |   0.0 |  0.10
Output  | 0.00022306 | 0.00022306 | 0.00022306 |   0.0 |  0.00
Modify  | 1.4683     | 1.4683     | 1.4683     |   0.0 |  0.55
Other   |            | 0.1729     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      702380.0 ave      702380 max      702380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702380
Ave neighs/atom = 87.797500
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 = 273.057148022107, Press = 0.565928607711823
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -59217.352   -59217.352   -59496.596   -59496.596    270.07507    270.07507    45177.405    45177.405   -974.32242   -974.32242 
   27000   -59209.826   -59209.826    -59492.93    -59492.93     273.8075     273.8075    45168.395    45168.395    230.72221    230.72221 
Loop time of 266.766 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.324 ns/day, 74.102 hours/ns, 3.749 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    | 264.85     | 264.85     | 264.85     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25603    | 0.25603    | 0.25603    |   0.0 |  0.10
Output  | 0.00022776 | 0.00022776 | 0.00022776 |   0.0 |  0.00
Modify  | 1.4833     | 1.4833     | 1.4833     |   0.0 |  0.56
Other   |            | 0.1742     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      702796.0 ave      702796 max      702796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702796
Ave neighs/atom = 87.849500
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 = 273.018413499094, Press = -0.88185551495659
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -59209.826   -59209.826    -59492.93    -59492.93     273.8075     273.8075    45168.395    45168.395    230.72221    230.72221 
   28000   -59218.531   -59218.531   -59498.511   -59498.511    270.78607    270.78607    45129.183    45129.183     3839.489     3839.489 
Loop time of 266.342 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.324 ns/day, 73.984 hours/ns, 3.755 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    | 264.41     | 264.41     | 264.41     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.257      | 0.257      | 0.257      |   0.0 |  0.10
Output  | 0.00022244 | 0.00022244 | 0.00022244 |   0.0 |  0.00
Modify  | 1.4989     | 1.4989     | 1.4989     |   0.0 |  0.56
Other   |            | 0.1747     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      702906.0 ave      702906 max      702906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702906
Ave neighs/atom = 87.863250
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 = 272.992459030187, Press = -1.80758669384195
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -59218.531   -59218.531   -59498.511   -59498.511    270.78607    270.78607    45129.183    45129.183     3839.489     3839.489 
   29000   -59214.538   -59214.538   -59495.556   -59495.556    271.79032    271.79032    45136.184    45136.184    3241.2264    3241.2264 
Loop time of 266.896 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.324 ns/day, 74.138 hours/ns, 3.747 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    | 264.98     | 264.98     | 264.98     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25716    | 0.25716    | 0.25716    |   0.0 |  0.10
Output  | 0.00026954 | 0.00026954 | 0.00026954 |   0.0 |  0.00
Modify  | 1.4803     | 1.4803     | 1.4803     |   0.0 |  0.55
Other   |            | 0.1746     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      703572.0 ave      703572 max      703572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703572
Ave neighs/atom = 87.946500
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 = 272.98823860696, Press = 1.7002231119605
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -59214.538   -59214.538   -59495.556   -59495.556    271.79032    271.79032    45136.184    45136.184    3241.2264    3241.2264 
   30000   -59205.725   -59205.725   -59487.454   -59487.454    272.47726    272.47726    45149.127    45149.127    2332.7977    2332.7977 
Loop time of 264.147 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.327 ns/day, 73.374 hours/ns, 3.786 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 262.27     | 262.27     | 262.27     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25494    | 0.25494    | 0.25494    |   0.0 |  0.10
Output  | 0.0002786  | 0.0002786  | 0.0002786  |   0.0 |  0.00
Modify  | 1.4445     | 1.4445     | 1.4445     |   0.0 |  0.55
Other   |            | 0.1721     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      703484.0 ave      703484 max      703484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703484
Ave neighs/atom = 87.935500
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 = 273.006968261329, Press = 3.384632695149
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -59205.725   -59205.725   -59487.454   -59487.454    272.47726    272.47726    45149.127    45149.127    2332.7977    2332.7977 
   31000   -59212.656   -59212.656   -59491.738   -59491.738    269.91762    269.91762    45157.994    45157.994    1215.1338    1215.1338 
Loop time of 258.072 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.335 ns/day, 71.687 hours/ns, 3.875 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    | 256.22     | 256.22     | 256.22     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24936    | 0.24936    | 0.24936    |   0.0 |  0.10
Output  | 0.00039928 | 0.00039928 | 0.00039928 |   0.0 |  0.00
Modify  | 1.4284     | 1.4284     | 1.4284     |   0.0 |  0.55
Other   |            | 0.1709     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      703654.0 ave      703654 max      703654 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703654
Ave neighs/atom = 87.956750
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 = 273.058500323653, Press = 3.9648828902263
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -59212.656   -59212.656   -59491.738   -59491.738    269.91762    269.91762    45157.994    45157.994    1215.1338    1215.1338 
   32000   -59208.917   -59208.917   -59494.269   -59494.269    275.98241    275.98241    45175.684    45175.684   -565.43464   -565.43464 
Loop time of 255.568 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.338 ns/day, 70.991 hours/ns, 3.913 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    | 253.76     | 253.76     | 253.76     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24646    | 0.24646    | 0.24646    |   0.0 |  0.10
Output  | 0.00022328 | 0.00022328 | 0.00022328 |   0.0 |  0.00
Modify  | 1.3897     | 1.3897     | 1.3897     |   0.0 |  0.54
Other   |            | 0.1672     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      703050.0 ave      703050 max      703050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703050
Ave neighs/atom = 87.881250
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 = 273.072262484837, Press = 3.93628257127754
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -59208.917   -59208.917   -59494.269   -59494.269    275.98241    275.98241    45175.684    45175.684   -565.43464   -565.43464 
   33000   -59214.834   -59214.834   -59495.484   -59495.484     271.4349     271.4349    45191.487    45191.487     -2265.56     -2265.56 
Loop time of 273.572 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.316 ns/day, 75.992 hours/ns, 3.655 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 271.58     | 271.58     | 271.58     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26175    | 0.26175    | 0.26175    |   0.0 |  0.10
Output  | 0.00022381 | 0.00022381 | 0.00022381 |   0.0 |  0.00
Modify  | 1.553      | 1.553      | 1.553      |   0.0 |  0.57
Other   |            | 0.1807     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      702824.0 ave      702824 max      702824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702824
Ave neighs/atom = 87.853000
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 = 273.080548493441, Press = 3.18659649132911
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -59214.834   -59214.834   -59495.484   -59495.484     271.4349     271.4349    45191.487    45191.487     -2265.56     -2265.56 
   34000   -59208.192   -59208.192   -59493.688   -59493.688    276.12163    276.12163    45210.161    45210.161   -3905.4868   -3905.4868 
Loop time of 266.344 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.324 ns/day, 73.984 hours/ns, 3.755 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    | 264.44     | 264.44     | 264.44     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2561     | 0.2561     | 0.2561     |   0.0 |  0.10
Output  | 0.00026944 | 0.00026944 | 0.00026944 |   0.0 |  0.00
Modify  | 1.4768     | 1.4768     | 1.4768     |   0.0 |  0.55
Other   |            | 0.1745     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      702484.0 ave      702484 max      702484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702484
Ave neighs/atom = 87.810500
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 = 273.104954191238, Press = 1.75975871388861
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -59208.192   -59208.192   -59493.688   -59493.688    276.12163    276.12163    45210.161    45210.161   -3905.4868   -3905.4868 
   35000    -59216.27    -59216.27   -59495.378   -59495.378    269.94272    269.94272    45196.435    45196.435   -2693.9809   -2693.9809 
Loop time of 259.455 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.333 ns/day, 72.071 hours/ns, 3.854 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    | 257.59     | 257.59     | 257.59     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25156    | 0.25156    | 0.25156    |   0.0 |  0.10
Output  | 0.00027376 | 0.00027376 | 0.00027376 |   0.0 |  0.00
Modify  | 1.4383     | 1.4383     | 1.4383     |   0.0 |  0.55
Other   |            | 0.1717     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      701976.0 ave      701976 max      701976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 701976
Ave neighs/atom = 87.747000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.102911426294, Press = 0.343856482493088
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000    -59216.27    -59216.27   -59495.378   -59495.378    269.94272    269.94272    45196.435    45196.435   -2693.9809   -2693.9809 
   36000   -59209.777   -59209.777   -59495.118   -59495.118    275.97185    275.97185    45178.024    45178.024   -713.06998   -713.06998 
Loop time of 267.626 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.323 ns/day, 74.340 hours/ns, 3.737 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    | 265.7      | 265.7      | 265.7      |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25969    | 0.25969    | 0.25969    |   0.0 |  0.10
Output  | 0.00035122 | 0.00035122 | 0.00035122 |   0.0 |  0.00
Modify  | 1.4915     | 1.4915     | 1.4915     |   0.0 |  0.56
Other   |            | 0.1765     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      702188.0 ave      702188 max      702188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702188
Ave neighs/atom = 87.773500
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 = 273.081682298815, Press = 0.46379198323031
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -59209.777   -59209.777   -59495.118   -59495.118    275.97185    275.97185    45178.024    45178.024   -713.06998   -713.06998 
   37000   -59215.505   -59215.505   -59495.621   -59495.621    270.91802    270.91802    45165.879    45165.879    264.25991    264.25991 
Loop time of 259.097 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.333 ns/day, 71.971 hours/ns, 3.860 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    | 257.25     | 257.25     | 257.25     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25039    | 0.25039    | 0.25039    |   0.0 |  0.10
Output  | 0.0002275  | 0.0002275  | 0.0002275  |   0.0 |  0.00
Modify  | 1.4214     | 1.4214     | 1.4214     |   0.0 |  0.55
Other   |            | 0.1705     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      702726.0 ave      702726 max      702726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702726
Ave neighs/atom = 87.840750
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 = 273.065838121098, Press = 0.920412038218967
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -59215.505   -59215.505   -59495.621   -59495.621    270.91802    270.91802    45165.879    45165.879    264.25991    264.25991 
   38000    -59207.53    -59207.53    -59492.85    -59492.85    275.95106    275.95106    45163.753    45163.753    826.68958    826.68958 
Loop time of 267.902 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.323 ns/day, 74.417 hours/ns, 3.733 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    | 265.98     | 265.98     | 265.98     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25739    | 0.25739    | 0.25739    |   0.0 |  0.10
Output  | 0.00022238 | 0.00022238 | 0.00022238 |   0.0 |  0.00
Modify  | 1.4873     | 1.4873     | 1.4873     |   0.0 |  0.56
Other   |            | 0.1756     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      702954.0 ave      702954 max      702954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702954
Ave neighs/atom = 87.869250
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 = 273.058975064804, Press = 1.21329108585478
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000    -59207.53    -59207.53    -59492.85    -59492.85    275.95106    275.95106    45163.753    45163.753    826.68958    826.68958 
   39000   -59217.048   -59217.048   -59497.365   -59497.365    271.11271    271.11271    45145.554    45145.554    2055.6429    2055.6429 
Loop time of 263.392 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.328 ns/day, 73.164 hours/ns, 3.797 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    | 261.5      | 261.5      | 261.5      |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25345    | 0.25345    | 0.25345    |   0.0 |  0.10
Output  | 0.00022153 | 0.00022153 | 0.00022153 |   0.0 |  0.00
Modify  | 1.4669     | 1.4669     | 1.4669     |   0.0 |  0.56
Other   |            | 0.1741     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      703232.0 ave      703232 max      703232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703232
Ave neighs/atom = 87.904000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.040110185128, Press = 1.71538730458888
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -59217.048   -59217.048   -59497.365   -59497.365    271.11271    271.11271    45145.554    45145.554    2055.6429    2055.6429 
   40000   -59208.808   -59208.808    -59494.15    -59494.15    275.97282    275.97282    45138.421    45138.421    3193.5496    3193.5496 
Loop time of 258.818 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.334 ns/day, 71.894 hours/ns, 3.864 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    | 256.98     | 256.98     | 256.98     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25031    | 0.25031    | 0.25031    |   0.0 |  0.10
Output  | 0.00023825 | 0.00023825 | 0.00023825 |   0.0 |  0.00
Modify  | 1.4185     | 1.4185     | 1.4185     |   0.0 |  0.55
Other   |            | 0.1703     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      703282.0 ave      703282 max      703282 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703282
Ave neighs/atom = 87.910250
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 = 273.020831336426, Press = 3.2537443136705
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -59208.808   -59208.808    -59494.15    -59494.15    275.97282    275.97282    45138.421    45138.421    3193.5496    3193.5496 
   41000   -59208.821   -59208.821   -59496.951   -59496.951    278.66845    278.66845    45161.066    45161.066    788.44803    788.44803 
Loop time of 263.976 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.327 ns/day, 73.327 hours/ns, 3.788 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 262.07     | 262.07     | 262.07     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25502    | 0.25502    | 0.25502    |   0.0 |  0.10
Output  | 0.00022435 | 0.00022435 | 0.00022435 |   0.0 |  0.00
Modify  | 1.4776     | 1.4776     | 1.4776     |   0.0 |  0.56
Other   |            | 0.1758     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      703738.0 ave      703738 max      703738 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703738
Ave neighs/atom = 87.967250
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 = 273.018894125687, Press = 3.65628802236717
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -59208.821   -59208.821   -59496.951   -59496.951    278.66845    278.66845    45161.066    45161.066    788.44803    788.44803 
   42000   -59210.718   -59210.718   -59492.789   -59492.789    272.80792    272.80792    45177.088    45177.088   -791.95131   -791.95131 
Loop time of 263.886 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.327 ns/day, 73.302 hours/ns, 3.790 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 262        | 262        | 262        |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25503    | 0.25503    | 0.25503    |   0.0 |  0.10
Output  | 0.00027874 | 0.00027874 | 0.00027874 |   0.0 |  0.00
Modify  | 1.4605     | 1.4605     | 1.4605     |   0.0 |  0.55
Other   |            | 0.1723     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      702718.0 ave      702718 max      702718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702718
Ave neighs/atom = 87.839750
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 = 273.059938127045, Press = 2.42259841293728
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -59210.718   -59210.718   -59492.789   -59492.789    272.80792    272.80792    45177.088    45177.088   -791.95131   -791.95131 
   43000   -59208.418   -59208.418   -59490.886   -59490.886    273.19311    273.19311    45182.417    45182.417    -1144.456    -1144.456 
Loop time of 251.779 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.343 ns/day, 69.939 hours/ns, 3.972 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 249.99     | 249.99     | 249.99     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24634    | 0.24634    | 0.24634    |   0.0 |  0.10
Output  | 0.00032429 | 0.00032429 | 0.00032429 |   0.0 |  0.00
Modify  | 1.372      | 1.372      | 1.372      |   0.0 |  0.54
Other   |            | 0.1655     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      702740.0 ave      702740 max      702740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702740
Ave neighs/atom = 87.842500
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 = 273.068315249823, Press = 1.65128376308059
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -59208.418   -59208.418   -59490.886   -59490.886    273.19311    273.19311    45182.417    45182.417    -1144.456    -1144.456 
   44000   -59215.185   -59215.185   -59494.021   -59494.021    269.67997    269.67997      45181.5      45181.5    -1309.571    -1309.571 
Loop time of 263.245 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.328 ns/day, 73.124 hours/ns, 3.799 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    | 261.36     | 261.36     | 261.36     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25463    | 0.25463    | 0.25463    |   0.0 |  0.10
Output  | 0.00027414 | 0.00027414 | 0.00027414 |   0.0 |  0.00
Modify  | 1.4549     | 1.4549     | 1.4549     |   0.0 |  0.55
Other   |            | 0.1737     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      702748.0 ave      702748 max      702748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702748
Ave neighs/atom = 87.843500
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 = 273.100617715165, Press = 1.03713973787891
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 = 5
  ghost atom cutoff = 5
  binsize = 2.5, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.19 | 11.19 | 11.19 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -59215.185   -59215.185   -59494.021   -59494.021    269.67997    269.67997      45181.5      45181.5    -1309.571    -1309.571 
   45000   -59210.878   -59210.878   -59492.243   -59492.243    272.12662    272.12662    45189.621    45189.621    -2064.444    -2064.444 
Loop time of 267.185 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.323 ns/day, 74.218 hours/ns, 3.743 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    | 265.28     | 265.28     | 265.28     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25778    | 0.25778    | 0.25778    |   0.0 |  0.10
Output  | 0.0002267  | 0.0002267  | 0.0002267  |   0.0 |  0.00
Modify  | 1.4715     | 1.4715     | 1.4715     |   0.0 |  0.55
Other   |            | 0.1749     |            |       |  0.07

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        8601.00 ave        8601 max        8601 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      702660.0 ave      702660 max      702660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702660
Ave neighs/atom = 87.832500
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
45169.5793032282

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0