# 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 = 0.008 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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   -59480.805   -59480.805   -59783.908   -59783.908       293.15       293.15     44977.23     44977.23    7198.0813    7198.0813 
    1000   -59148.098   -59148.098    -59457.05    -59457.05    298.80704    298.80704    45167.816    45167.816    2284.4738    2284.4738 
Loop time of 249.205 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.347 ns/day, 69.224 hours/ns, 4.013 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    | 247.44     | 247.44     | 247.44     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25118    | 0.25118    | 0.25118    |   0.0 |  0.10
Output  | 0.00027495 | 0.00027495 | 0.00027495 |   0.0 |  0.00
Modify  | 1.3421     | 1.3421     | 1.3421     |   0.0 |  0.54
Other   |            | 0.1666     |            |       |  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   -59148.098   -59148.098    -59457.05    -59457.05    298.80704    298.80704    45167.816    45167.816    2284.4738    2284.4738 
    2000   -59179.758   -59179.758   -59484.959   -59484.959    295.17895    295.17895    45184.852    45184.852   -702.17663   -702.17663 
Loop time of 275.797 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.313 ns/day, 76.610 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    | 273.86     | 273.86     | 273.86     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26212    | 0.26212    | 0.26212    |   0.0 |  0.10
Output  | 0.00026234 | 0.00026234 | 0.00026234 |   0.0 |  0.00
Modify  | 1.4967     | 1.4967     | 1.4967     |   0.0 |  0.54
Other   |            | 0.1793     |            |       |  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:      704558.0 ave      704558 max      704558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704558
Ave neighs/atom = 88.069750
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   -59179.758   -59179.758   -59484.959   -59484.959    295.17895    295.17895    45184.852    45184.852   -702.17663   -702.17663 
    3000   -59165.904   -59165.904   -59459.507   -59459.507    283.96197    283.96197    45200.662    45200.662   -1272.6216   -1272.6216 
Loop time of 272.285 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.317 ns/day, 75.635 hours/ns, 3.673 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    | 270.36     | 270.36     | 270.36     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26011    | 0.26011    | 0.26011    |   0.0 |  0.10
Output  | 0.00034129 | 0.00034129 | 0.00034129 |   0.0 |  0.00
Modify  | 1.4856     | 1.4856     | 1.4856     |   0.0 |  0.55
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:      703230.0 ave      703230 max      703230 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703230
Ave neighs/atom = 87.903750
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   -59165.904   -59165.904   -59459.507   -59459.507    283.96197    283.96197    45200.662    45200.662   -1272.6216   -1272.6216 
    4000   -59169.547   -59169.547   -59476.493   -59476.493    296.86656    296.86656     45198.19     45198.19   -1709.1562   -1709.1562 
Loop time of 273.098 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.316 ns/day, 75.860 hours/ns, 3.662 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 271.17     | 271.17     | 271.17     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26111    | 0.26111    | 0.26111    |   0.0 |  0.10
Output  | 0.00026788 | 0.00026788 | 0.00026788 |   0.0 |  0.00
Modify  | 1.4922     | 1.4922     | 1.4922     |   0.0 |  0.55
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:      703008.0 ave      703008 max      703008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703008
Ave neighs/atom = 87.876000
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   -59169.547   -59169.547   -59476.493   -59476.493    296.86656    296.86656     45198.19     45198.19   -1709.1562   -1709.1562 
    5000   -59173.695   -59173.695   -59468.835   -59468.835    285.44839    285.44839     45182.56     45182.56    127.17184    127.17184 
Loop time of 274.536 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.315 ns/day, 76.260 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    | 272.61     | 272.61     | 272.61     |   0.0 | 99.30
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26025    | 0.26025    | 0.26025    |   0.0 |  0.09
Output  | 0.00022517 | 0.00022517 | 0.00022517 |   0.0 |  0.00
Modify  | 1.4843     | 1.4843     | 1.4843     |   0.0 |  0.54
Other   |            | 0.1783     |            |       |  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:      703296.0 ave      703296 max      703296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703296
Ave neighs/atom = 87.912000
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 = 292.653649001106, Press = 959.333157078743
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   -59173.695   -59173.695   -59468.835   -59468.835    285.44839    285.44839     45182.56     45182.56    127.17184    127.17184 
    6000   -59164.481   -59164.481     -59471.5     -59471.5    296.93725    296.93725    45146.743    45146.743    3798.5579    3798.5579 
Loop time of 275.053 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.314 ns/day, 76.404 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    | 273.08     | 273.08     | 273.08     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26152    | 0.26152    | 0.26152    |   0.0 |  0.10
Output  | 0.00026957 | 0.00026957 | 0.00026957 |   0.0 |  0.00
Modify  | 1.5291     | 1.5291     | 1.5291     |   0.0 |  0.56
Other   |            | 0.1803     |            |       |  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:      703896.0 ave      703896 max      703896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703896
Ave neighs/atom = 87.987000
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 = 292.767309166694, Press = 104.603247883494
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   -59164.481   -59164.481     -59471.5     -59471.5    296.93725    296.93725    45146.743    45146.743    3798.5579    3798.5579 
    7000   -59175.544   -59175.544   -59479.732   -59479.732    294.19975    294.19975    45148.208    45148.208    3104.4934    3104.4934 
Loop time of 278.279 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.310 ns/day, 77.300 hours/ns, 3.594 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    | 276.27     | 276.27     | 276.27     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26485    | 0.26485    | 0.26485    |   0.0 |  0.10
Output  | 0.00022788 | 0.00022788 | 0.00022788 |   0.0 |  0.00
Modify  | 1.5604     | 1.5604     | 1.5604     |   0.0 |  0.56
Other   |            | 0.1828     |            |       |  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:      704186.0 ave      704186 max      704186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704186
Ave neighs/atom = 88.023250
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 = 293.001917970699, Press = 9.27569872771676
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   -59175.544   -59175.544   -59479.732   -59479.732    294.19975    294.19975    45148.208    45148.208    3104.4934    3104.4934 
    8000   -59165.721   -59165.721    -59468.13    -59468.13    292.47907    292.47907    45177.831    45177.831    624.38421    624.38421 
Loop time of 269.469 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.321 ns/day, 74.852 hours/ns, 3.711 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    | 267.56     | 267.56     | 267.56     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25529    | 0.25529    | 0.25529    |   0.0 |  0.09
Output  | 0.00022838 | 0.00022838 | 0.00022838 |   0.0 |  0.00
Modify  | 1.4809     | 1.4809     | 1.4809     |   0.0 |  0.55
Other   |            | 0.1761     |            |       |  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:      704612.0 ave      704612 max      704612 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704612
Ave neighs/atom = 88.076500
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 = 293.097906699934, Press = 0.89684436496812
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   -59165.721   -59165.721    -59468.13    -59468.13    292.47907    292.47907    45177.831    45177.831    624.38421    624.38421 
    9000   -59171.971   -59171.971    -59477.83    -59477.83    295.81553    295.81553    45189.763    45189.763   -535.52289   -535.52289 
Loop time of 278.142 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.311 ns/day, 77.262 hours/ns, 3.595 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    | 276.11     | 276.11     | 276.11     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26808    | 0.26808    | 0.26808    |   0.0 |  0.10
Output  | 0.00029504 | 0.00029504 | 0.00029504 |   0.0 |  0.00
Modify  | 1.5837     | 1.5837     | 1.5837     |   0.0 |  0.57
Other   |            | 0.1818     |            |       |  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:      703972.0 ave      703972 max      703972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703972
Ave neighs/atom = 87.996500
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 = 293.032109526391, Press = 0.962938641524807
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   -59171.971   -59171.971    -59477.83    -59477.83    295.81553    295.81553    45189.763    45189.763   -535.52289   -535.52289 
   10000   -59172.251   -59172.251   -59468.292   -59468.292    286.32062    286.32062    45197.915    45197.915   -1688.9486   -1688.9486 
Loop time of 273.837 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.316 ns/day, 76.066 hours/ns, 3.652 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 271.88     | 271.88     | 271.88     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26048    | 0.26048    | 0.26048    |   0.0 |  0.10
Output  | 0.00022555 | 0.00022555 | 0.00022555 |   0.0 |  0.00
Modify  | 1.5182     | 1.5182     | 1.5182     |   0.0 |  0.55
Other   |            | 0.1794     |            |       |  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:      702720.0 ave      702720 max      702720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702720
Ave neighs/atom = 87.840000
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 = 293.123417457804, Press = 4.30873970408168
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   -59172.251   -59172.251   -59468.292   -59468.292    286.32062    286.32062    45197.915    45197.915   -1688.9486   -1688.9486 
   11000   -59164.223   -59164.223   -59467.482   -59467.482    293.30034    293.30034     45203.69     45203.69   -1695.7887   -1695.7887 
Loop time of 275.72 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.313 ns/day, 76.589 hours/ns, 3.627 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 273.73     | 273.73     | 273.73     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26171    | 0.26171    | 0.26171    |   0.0 |  0.09
Output  | 0.00022416 | 0.00022416 | 0.00022416 |   0.0 |  0.00
Modify  | 1.5426     | 1.5426     | 1.5426     |   0.0 |  0.56
Other   |            | 0.1813     |            |       |  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:      703632.0 ave      703632 max      703632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703632
Ave neighs/atom = 87.954000
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 = 293.11688459648, Press = 10.5284091720678
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   -59164.223   -59164.223   -59467.482   -59467.482    293.30034    293.30034     45203.69     45203.69   -1695.7887   -1695.7887 
   12000   -59171.999   -59171.999   -59473.885   -59473.885    291.97259    291.97259    45179.002    45179.002    343.68043    343.68043 
Loop time of 268.491 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.322 ns/day, 74.581 hours/ns, 3.725 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    | 266.55     | 266.55     | 266.55     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25863    | 0.25863    | 0.25863    |   0.0 |  0.10
Output  | 0.00023272 | 0.00023272 | 0.00023272 |   0.0 |  0.00
Modify  | 1.4988     | 1.4988     | 1.4988     |   0.0 |  0.56
Other   |            | 0.1787     |            |       |  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:      703330.0 ave      703330 max      703330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703330
Ave neighs/atom = 87.916250
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 = 293.259898594655, Press = 16.4610190467487
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   -59171.999   -59171.999   -59473.885   -59473.885    291.97259    291.97259    45179.002    45179.002    343.68043    343.68043 
   13000   -59166.614   -59166.614    -59470.77    -59470.77    294.16887    294.16887    45154.552    45154.552    2860.7638    2860.7638 
Loop time of 278.902 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.310 ns/day, 77.473 hours/ns, 3.585 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 276.88     | 276.88     | 276.88     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26828    | 0.26828    | 0.26828    |   0.0 |  0.10
Output  | 0.00022122 | 0.00022122 | 0.00022122 |   0.0 |  0.00
Modify  | 1.5727     | 1.5727     | 1.5727     |   0.0 |  0.56
Other   |            | 0.1842     |            |       |  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:      703310.0 ave      703310 max      703310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703310
Ave neighs/atom = 87.913750
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 = 293.377862282609, Press = 9.98544321555596
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   -59166.614   -59166.614    -59470.77    -59470.77    294.16887    294.16887    45154.552    45154.552    2860.7638    2860.7638 
   14000   -59175.624   -59175.624   -59477.344   -59477.344    291.81163    291.81163    45154.054    45154.054    2781.0425    2781.0425 
Loop time of 276.451 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.313 ns/day, 76.792 hours/ns, 3.617 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 274.46     | 274.46     | 274.46     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26446    | 0.26446    | 0.26446    |   0.0 |  0.10
Output  | 0.00022347 | 0.00022347 | 0.00022347 |   0.0 |  0.00
Modify  | 1.5424     | 1.5424     | 1.5424     |   0.0 |  0.56
Other   |            | 0.1819     |            |       |  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:      704358.0 ave      704358 max      704358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704358
Ave neighs/atom = 88.044750
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 = 293.313127049763, Press = 1.817518115702
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   -59175.624   -59175.624   -59477.344   -59477.344    291.81163    291.81163    45154.054    45154.054    2781.0425    2781.0425 
   15000   -59168.857   -59168.857   -59473.862   -59473.862    294.98996    294.98996    45178.781    45178.781    370.65081    370.65081 
Loop time of 273.996 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.315 ns/day, 76.110 hours/ns, 3.650 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 272.01     | 272.01     | 272.01     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26144    | 0.26144    | 0.26144    |   0.0 |  0.10
Output  | 0.00065635 | 0.00065635 | 0.00065635 |   0.0 |  0.00
Modify  | 1.5394     | 1.5394     | 1.5394     |   0.0 |  0.56
Other   |            | 0.1806     |            |       |  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:      703864.0 ave      703864 max      703864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703864
Ave neighs/atom = 87.983000
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 = 293.270865062091, Press = -0.716123041629045
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   -59168.857   -59168.857   -59473.862   -59473.862    294.98996    294.98996    45178.781    45178.781    370.65081    370.65081 
   16000   -59173.998   -59173.998   -59476.885   -59476.885    292.94142    292.94142    45185.877    45185.877   -372.72067   -372.72067 
Loop time of 274.2 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.315 ns/day, 76.167 hours/ns, 3.647 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 272.22     | 272.22     | 272.22     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26376    | 0.26376    | 0.26376    |   0.0 |  0.10
Output  | 0.00030878 | 0.00030878 | 0.00030878 |   0.0 |  0.00
Modify  | 1.5375     | 1.5375     | 1.5375     |   0.0 |  0.56
Other   |            | 0.1816     |            |       |  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:      703674.0 ave      703674 max      703674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703674
Ave neighs/atom = 87.959250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.110891838761, Press = 2.08348237089763
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   -59173.998   -59173.998   -59476.885   -59476.885    292.94142    292.94142    45185.877    45185.877   -372.72067   -372.72067 
   17000   -59170.462   -59170.462   -59474.053   -59474.053    293.62187    293.62187    45186.723    45186.723   -367.84549   -367.84549 
Loop time of 275.869 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.313 ns/day, 76.630 hours/ns, 3.625 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    | 273.87     | 273.87     | 273.87     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26636    | 0.26636    | 0.26636    |   0.0 |  0.10
Output  | 0.00024087 | 0.00024087 | 0.00024087 |   0.0 |  0.00
Modify  | 1.5557     | 1.5557     | 1.5557     |   0.0 |  0.56
Other   |            | 0.182      |            |       |  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:      703368.0 ave      703368 max      703368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703368
Ave neighs/atom = 87.921000
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 = 293.096010548873, Press = 2.37371346073712
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   -59170.462   -59170.462   -59474.053   -59474.053    293.62187    293.62187    45186.723    45186.723   -367.84549   -367.84549 
   18000   -59169.639   -59169.639   -59470.792   -59470.792    291.26457    291.26457    45186.983    45186.983   -145.07605   -145.07605 
Loop time of 272.124 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.318 ns/day, 75.590 hours/ns, 3.675 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    | 270.17     | 270.17     | 270.17     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26117    | 0.26117    | 0.26117    |   0.0 |  0.10
Output  | 0.00022434 | 0.00022434 | 0.00022434 |   0.0 |  0.00
Modify  | 1.5137     | 1.5137     | 1.5137     |   0.0 |  0.56
Other   |            | 0.1794     |            |       |  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:      703476.0 ave      703476 max      703476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703476
Ave neighs/atom = 87.934500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.983655418337, Press = 2.39237478946168
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   -59169.639   -59169.639   -59470.792   -59470.792    291.26457    291.26457    45186.983    45186.983   -145.07605   -145.07605 
   19000   -59175.005   -59175.005   -59472.229   -59472.229    287.46396    287.46396    45186.459    45186.459   -272.24164   -272.24164 
Loop time of 269.65 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.320 ns/day, 74.903 hours/ns, 3.709 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    | 267.7      | 267.7      | 267.7      |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25958    | 0.25958    | 0.25958    |   0.0 |  0.10
Output  | 0.00022643 | 0.00022643 | 0.00022643 |   0.0 |  0.00
Modify  | 1.5083     | 1.5083     | 1.5083     |   0.0 |  0.56
Other   |            | 0.1775     |            |       |  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:      703284.0 ave      703284 max      703284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703284
Ave neighs/atom = 87.910500
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 = 292.976520046995, Press = 2.38355455528088
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   -59175.005   -59175.005   -59472.229   -59472.229    287.46396    287.46396    45186.459    45186.459   -272.24164   -272.24164 
   20000   -59164.922   -59164.922   -59471.842   -59471.842    296.84187    296.84187    45188.821    45188.821   -250.75881   -250.75881 
Loop time of 275.34 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.314 ns/day, 76.483 hours/ns, 3.632 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 273.36     | 273.36     | 273.36     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26171    | 0.26171    | 0.26171    |   0.0 |  0.10
Output  | 0.00027765 | 0.00027765 | 0.00027765 |   0.0 |  0.00
Modify  | 1.5414     | 1.5414     | 1.5414     |   0.0 |  0.56
Other   |            | 0.1811     |            |       |  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:      703374.0 ave      703374 max      703374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703374
Ave neighs/atom = 87.921750
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 = 292.976102370966, Press = 2.85749782931554
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   -59164.922   -59164.922   -59471.842   -59471.842    296.84187    296.84187    45188.821    45188.821   -250.75881   -250.75881 
   21000   -59167.497   -59167.497   -59468.447   -59468.447    291.06761    291.06761    45177.729    45177.729    731.78914    731.78914 
Loop time of 266.108 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.325 ns/day, 73.919 hours/ns, 3.758 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 264.2      | 264.2      | 264.2      |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25754    | 0.25754    | 0.25754    |   0.0 |  0.10
Output  | 0.00022474 | 0.00022474 | 0.00022474 |   0.0 |  0.00
Modify  | 1.4718     | 1.4718     | 1.4718     |   0.0 |  0.55
Other   |            | 0.1763     |            |       |  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:      703290.0 ave      703290 max      703290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703290
Ave neighs/atom = 87.911250
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 = 292.950227907155, Press = 2.83059140823555
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   -59167.497   -59167.497   -59468.447   -59468.447    291.06761    291.06761    45177.729    45177.729    731.78914    731.78914 
   22000    -59175.03    -59175.03   -59475.767   -59475.767    290.86119    290.86119    45166.276    45166.276    1581.0287    1581.0287 
Loop time of 263.161 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.328 ns/day, 73.100 hours/ns, 3.800 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    | 261.26     | 261.26     | 261.26     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25726    | 0.25726    | 0.25726    |   0.0 |  0.10
Output  | 0.00022375 | 0.00022375 | 0.00022375 |   0.0 |  0.00
Modify  | 1.466      | 1.466      | 1.466      |   0.0 |  0.56
Other   |            | 0.176      |            |       |  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:      703568.0 ave      703568 max      703568 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703568
Ave neighs/atom = 87.946000
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 = 292.90826758768, Press = 1.62370552880374
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    -59175.03    -59175.03   -59475.767   -59475.767    290.86119    290.86119    45166.276    45166.276    1581.0287    1581.0287 
   23000   -59168.982   -59168.982   -59470.769   -59470.769    291.87672    291.87672    45172.405    45172.405    1189.4382    1189.4382 
Loop time of 262.977 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.329 ns/day, 73.049 hours/ns, 3.803 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    | 261.09     | 261.09     | 261.09     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25586    | 0.25586    | 0.25586    |   0.0 |  0.10
Output  | 0.00022216 | 0.00022216 | 0.00022216 |   0.0 |  0.00
Modify  | 1.4568     | 1.4568     | 1.4568     |   0.0 |  0.55
Other   |            | 0.1752     |            |       |  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:      703510.0 ave      703510 max      703510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703510
Ave neighs/atom = 87.938750
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 = 292.845891080429, Press = -0.770577461704103
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   -59168.982   -59168.982   -59470.769   -59470.769    291.87672    291.87672    45172.405    45172.405    1189.4382    1189.4382 
   24000   -59175.836   -59175.836   -59478.042   -59478.042    292.28243    292.28243    45193.178    45193.178   -1113.7812   -1113.7812 
Loop time of 260.745 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.331 ns/day, 72.429 hours/ns, 3.835 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.89     | 258.89     | 258.89     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25183    | 0.25183    | 0.25183    |   0.0 |  0.10
Output  | 0.0002213  | 0.0002213  | 0.0002213  |   0.0 |  0.00
Modify  | 1.4319     | 1.4319     | 1.4319     |   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:      703698.0 ave      703698 max      703698 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703698
Ave neighs/atom = 87.962250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.834284459877, Press = -2.17312692890833
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   -59175.836   -59175.836   -59478.042   -59478.042    292.28243    292.28243    45193.178    45193.178   -1113.7812   -1113.7812 
   25000   -59170.025   -59170.025   -59475.139   -59475.139    295.09529    295.09529    45217.349    45217.349   -3300.6653   -3300.6653 
Loop time of 266.002 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.325 ns/day, 73.890 hours/ns, 3.759 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 264.09     | 264.09     | 264.09     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25824    | 0.25824    | 0.25824    |   0.0 |  0.10
Output  | 0.00038554 | 0.00038554 | 0.00038554 |   0.0 |  0.00
Modify  | 1.4743     | 1.4743     | 1.4743     |   0.0 |  0.55
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:      702964.0 ave      702964 max      702964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702964
Ave neighs/atom = 87.870500
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 = 292.89092790755, Press = 0.0326228515982889
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   -59170.025   -59170.025   -59475.139   -59475.139    295.09529    295.09529    45217.349    45217.349   -3300.6653   -3300.6653 
   26000   -59162.886   -59162.886   -59469.926   -59469.926    296.95796    296.95796    45208.106    45208.106   -2058.9914   -2058.9914 
Loop time of 270.395 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.320 ns/day, 75.110 hours/ns, 3.698 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    | 268.45     | 268.45     | 268.45     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2595     | 0.2595     | 0.2595     |   0.0 |  0.10
Output  | 0.0002258  | 0.0002258  | 0.0002258  |   0.0 |  0.00
Modify  | 1.5082     | 1.5082     | 1.5082     |   0.0 |  0.56
Other   |            | 0.1783     |            |       |  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:      702618.0 ave      702618 max      702618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702618
Ave neighs/atom = 87.827250
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 = 292.929857285598, Press = 3.13665703949061
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   -59162.886   -59162.886   -59469.926   -59469.926    296.95796    296.95796    45208.106    45208.106   -2058.9914   -2058.9914 
   27000    -59171.58    -59171.58   -59472.667   -59472.667    291.19962    291.19962    45180.892    45180.892     385.7741     385.7741 
Loop time of 263.123 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.328 ns/day, 73.090 hours/ns, 3.801 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    | 261.23     | 261.23     | 261.23     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25328    | 0.25328    | 0.25328    |   0.0 |  0.10
Output  | 0.00022204 | 0.00022204 | 0.00022204 |   0.0 |  0.00
Modify  | 1.4637     | 1.4637     | 1.4637     |   0.0 |  0.56
Other   |            | 0.1762     |            |       |  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:      702516.0 ave      702516 max      702516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702516
Ave neighs/atom = 87.814500
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 = 292.991904532475, Press = 2.74084009868315
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    -59171.58    -59171.58   -59472.667   -59472.667    291.19962    291.19962    45180.892    45180.892     385.7741     385.7741 
   28000   -59172.267   -59172.267   -59474.042   -59474.042    291.86617    291.86617    45176.478    45176.478    737.53707    737.53707 
Loop time of 270.614 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.319 ns/day, 75.170 hours/ns, 3.695 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 268.66     | 268.66     | 268.66     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26018    | 0.26018    | 0.26018    |   0.0 |  0.10
Output  | 0.00030814 | 0.00030814 | 0.00030814 |   0.0 |  0.00
Modify  | 1.5114     | 1.5114     | 1.5114     |   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:      703380.0 ave      703380 max      703380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703380
Ave neighs/atom = 87.922500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.034149831734, Press = 1.44668918936267
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   -59172.267   -59172.267   -59474.042   -59474.042    291.86617    291.86617    45176.478    45176.478    737.53707    737.53707 
   29000   -59169.166   -59169.166   -59468.062   -59468.062    289.08036    289.08036    45176.997    45176.997    729.08067    729.08067 
Loop time of 265.813 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.325 ns/day, 73.837 hours/ns, 3.762 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    | 263.91     | 263.91     | 263.91     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25651    | 0.25651    | 0.25651    |   0.0 |  0.10
Output  | 0.00027412 | 0.00027412 | 0.00027412 |   0.0 |  0.00
Modify  | 1.468      | 1.468      | 1.468      |   0.0 |  0.55
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:      703334.0 ave      703334 max      703334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703334
Ave neighs/atom = 87.916750
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 = 293.009981355252, Press = 0.683609037129792
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   -59169.166   -59169.166   -59468.062   -59468.062    289.08036    289.08036    45176.997    45176.997    729.08067    729.08067 
   30000   -59178.426   -59178.426   -59478.816   -59478.816    290.52662    290.52662    45178.689    45178.689     190.9598     190.9598 
Loop time of 263.9 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.327 ns/day, 73.306 hours/ns, 3.789 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    | 262.03     | 262.03     | 262.03     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25255    | 0.25255    | 0.25255    |   0.0 |  0.10
Output  | 0.00022563 | 0.00022563 | 0.00022563 |   0.0 |  0.00
Modify  | 1.4468     | 1.4468     | 1.4468     |   0.0 |  0.55
Other   |            | 0.1736     |            |       |  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:      703682.0 ave      703682 max      703682 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703682
Ave neighs/atom = 87.960250
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 = 292.970704828509, Press = -0.759514856094262
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   -59178.426   -59178.426   -59478.816   -59478.816    290.52662    290.52662    45178.689    45178.689     190.9598     190.9598 
   31000    -59167.69    -59167.69   -59472.251   -59472.251    294.56052    294.56052    45213.264    45213.264   -2942.3986   -2942.3986 
Loop time of 259.617 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.333 ns/day, 72.116 hours/ns, 3.852 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    | 257.78     | 257.78     | 257.78     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24975    | 0.24975    | 0.24975    |   0.0 |  0.10
Output  | 0.0002207  | 0.0002207  | 0.0002207  |   0.0 |  0.00
Modify  | 1.4206     | 1.4206     | 1.4206     |   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:      703178.0 ave      703178 max      703178 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703178
Ave neighs/atom = 87.897250
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 = 292.960144800427, Press = -1.53194207708066
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    -59167.69    -59167.69   -59472.251   -59472.251    294.56052    294.56052    45213.264    45213.264   -2942.3986   -2942.3986 
   32000   -59177.329   -59177.329   -59472.757   -59472.757    285.72701    285.72701    45217.346    45217.346   -3466.2296   -3466.2296 
Loop time of 253.092 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.341 ns/day, 70.303 hours/ns, 3.951 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    | 251.29     | 251.29     | 251.29     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24635    | 0.24635    | 0.24635    |   0.0 |  0.10
Output  | 0.00022063 | 0.00022063 | 0.00022063 |   0.0 |  0.00
Modify  | 1.3839     | 1.3839     | 1.3839     |   0.0 |  0.55
Other   |            | 0.1696     |            |       |  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:      702898.0 ave      702898 max      702898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702898
Ave neighs/atom = 87.862250
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 = 292.929223506921, Press = 1.28215879395653
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   -59177.329   -59177.329   -59472.757   -59472.757    285.72701    285.72701    45217.346    45217.346   -3466.2296   -3466.2296 
   33000   -59172.154   -59172.154   -59476.471   -59476.471    294.32506    294.32506    45194.285    45194.285   -1185.2851   -1185.2851 
Loop time of 274.077 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.315 ns/day, 76.132 hours/ns, 3.649 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    | 272.1      | 272.1      | 272.1      |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2605     | 0.2605     | 0.2605     |   0.0 |  0.10
Output  | 0.00022329 | 0.00022329 | 0.00022329 |   0.0 |  0.00
Modify  | 1.5315     | 1.5315     | 1.5315     |   0.0 |  0.56
Other   |            | 0.18       |            |       |  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:      702960.0 ave      702960 max      702960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702960
Ave neighs/atom = 87.870000
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 = 292.941925838304, Press = 2.75216247306414
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   -59172.154   -59172.154   -59476.471   -59476.471    294.32506    294.32506    45194.285    45194.285   -1185.2851   -1185.2851 
   34000   -59169.004   -59169.004    -59472.09    -59472.09    293.13356    293.13356    45177.036    45177.036    663.14055    663.14055 
Loop time of 268.79 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.321 ns/day, 74.664 hours/ns, 3.720 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    | 266.85     | 266.85     | 266.85     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25712    | 0.25712    | 0.25712    |   0.0 |  0.10
Output  | 0.00022992 | 0.00022992 | 0.00022992 |   0.0 |  0.00
Modify  | 1.5013     | 1.5013     | 1.5013     |   0.0 |  0.56
Other   |            | 0.1774     |            |       |  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:      703042.0 ave      703042 max      703042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703042
Ave neighs/atom = 87.880250
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 = 292.952240386814, Press = 1.96203218386414
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   -59169.004   -59169.004    -59472.09    -59472.09    293.13356    293.13356    45177.036    45177.036    663.14055    663.14055 
   35000   -59171.425   -59171.425   -59471.398   -59471.398    290.12217    290.12217    45177.932    45177.932    602.25808    602.25808 
Loop time of 263.127 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.328 ns/day, 73.091 hours/ns, 3.800 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    | 261.25     | 261.25     | 261.25     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25232    | 0.25232    | 0.25232    |   0.0 |  0.10
Output  | 0.00023467 | 0.00023467 | 0.00023467 |   0.0 |  0.00
Modify  | 1.4544     | 1.4544     | 1.4544     |   0.0 |  0.55
Other   |            | 0.1736     |            |       |  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:      703876.0 ave      703876 max      703876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703876
Ave neighs/atom = 87.984500
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 = 292.999422633814, Press = 0.877362835092849
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   -59171.425   -59171.425   -59471.398   -59471.398    290.12217    290.12217    45177.932    45177.932    602.25808    602.25808 
   36000   -59165.465   -59165.465   -59473.613   -59473.613    298.02898    298.02898    45183.928    45183.928    48.382515    48.382515 
Loop time of 267.386 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    | 265.44     | 265.44     | 265.44     |   0.0 | 99.27
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26085    | 0.26085    | 0.26085    |   0.0 |  0.10
Output  | 0.00022263 | 0.00022263 | 0.00022263 |   0.0 |  0.00
Modify  | 1.511      | 1.511      | 1.511      |   0.0 |  0.57
Other   |            | 0.1782     |            |       |  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:      703790.0 ave      703790 max      703790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703790
Ave neighs/atom = 87.973750
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 = 293.031060775224, Press = 0.665975375487018
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   -59165.465   -59165.465   -59473.613   -59473.613    298.02898    298.02898    45183.928    45183.928    48.382515    48.382515 
   37000    -59174.62    -59174.62   -59475.108   -59475.108    290.62067    290.62067    45182.856    45182.856   -78.639633   -78.639633 
Loop time of 261.638 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.330 ns/day, 72.677 hours/ns, 3.822 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    | 259.76     | 259.76     | 259.76     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25397    | 0.25397    | 0.25397    |   0.0 |  0.10
Output  | 0.00027885 | 0.00027885 | 0.00027885 |   0.0 |  0.00
Modify  | 1.4494     | 1.4494     | 1.4494     |   0.0 |  0.55
Other   |            | 0.174      |            |       |  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:      703466.0 ave      703466 max      703466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703466
Ave neighs/atom = 87.933250
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 = 293.043475705838, Press = 0.639133923417204
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    -59174.62    -59174.62   -59475.108   -59475.108    290.62067    290.62067    45182.856    45182.856   -78.639633   -78.639633 
   38000   -59165.384   -59165.384   -59471.553   -59471.553    296.11504    296.11504    45187.138    45187.138   -193.45098   -193.45098 
Loop time of 266.66 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.324 ns/day, 74.072 hours/ns, 3.750 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    | 264.75     | 264.75     | 264.75     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25587    | 0.25587    | 0.25587    |   0.0 |  0.10
Output  | 0.00022485 | 0.00022485 | 0.00022485 |   0.0 |  0.00
Modify  | 1.4795     | 1.4795     | 1.4795     |   0.0 |  0.55
Other   |            | 0.1775     |            |       |  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:      703430.0 ave      703430 max      703430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703430
Ave neighs/atom = 87.928750
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 = 293.065748109518, Press = 0.585254796006033
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   -59165.384   -59165.384   -59471.553   -59471.553    296.11504    296.11504    45187.138    45187.138   -193.45098   -193.45098 
   39000   -59169.417   -59169.417   -59473.587   -59473.587    294.18165    294.18165    45184.373    45184.373    -10.32976    -10.32976 
Loop time of 263.033 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.328 ns/day, 73.065 hours/ns, 3.802 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    | 261.14     | 261.14     | 261.14     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25476    | 0.25476    | 0.25476    |   0.0 |  0.10
Output  | 0.00022624 | 0.00022624 | 0.00022624 |   0.0 |  0.00
Modify  | 1.4655     | 1.4655     | 1.4655     |   0.0 |  0.56
Other   |            | 0.175      |            |       |  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:      703418.0 ave      703418 max      703418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703418
Ave neighs/atom = 87.927250
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 = 293.066957348154, Press = 0.874708787970544
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   -59169.417   -59169.417   -59473.587   -59473.587    294.18165    294.18165    45184.373    45184.373    -10.32976    -10.32976 
   40000   -59167.853   -59167.853   -59472.374   -59472.374    294.52135    294.52135    45178.953    45178.953    645.48158    645.48158 
Loop time of 263.863 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.327 ns/day, 73.295 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    | 261.97     | 261.97     | 261.97     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25434    | 0.25434    | 0.25434    |   0.0 |  0.10
Output  | 0.00022629 | 0.00022629 | 0.00022629 |   0.0 |  0.00
Modify  | 1.4587     | 1.4587     | 1.4587     |   0.0 |  0.55
Other   |            | 0.175      |            |       |  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:      703426.0 ave      703426 max      703426 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703426
Ave neighs/atom = 87.928250
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 = 293.111833099245, Press = 0.802507381275166
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   -59167.853   -59167.853   -59472.374   -59472.374    294.52135    294.52135    45178.953    45178.953    645.48158    645.48158 
   41000   -59167.793   -59167.793   -59476.891   -59476.891    298.94809    298.94809    45174.051    45174.051    858.32698    858.32698 
Loop time of 268.129 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.322 ns/day, 74.480 hours/ns, 3.730 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    | 266.19     | 266.19     | 266.19     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26203    | 0.26203    | 0.26203    |   0.0 |  0.10
Output  | 0.00028304 | 0.00028304 | 0.00028304 |   0.0 |  0.00
Modify  | 1.5005     | 1.5005     | 1.5005     |   0.0 |  0.56
Other   |            | 0.1775     |            |       |  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:      703728.0 ave      703728 max      703728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703728
Ave neighs/atom = 87.966000
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 = 293.116557092761, Press = 0.261064325224492
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   -59167.793   -59167.793   -59476.891   -59476.891    298.94809    298.94809    45174.051    45174.051    858.32698    858.32698 
   42000   -59169.881   -59169.881   -59473.098   -59473.098       293.26       293.26    45183.631    45183.631   -42.827138   -42.827138 
Loop time of 261.03 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.331 ns/day, 72.508 hours/ns, 3.831 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    | 259.15     | 259.15     | 259.15     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25422    | 0.25422    | 0.25422    |   0.0 |  0.10
Output  | 0.0002777  | 0.0002777  | 0.0002777  |   0.0 |  0.00
Modify  | 1.4496     | 1.4496     | 1.4496     |   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:      703692.0 ave      703692 max      703692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703692
Ave neighs/atom = 87.961500
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 = 293.157066125503, Press = -0.777080895158333
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   -59169.881   -59169.881   -59473.098   -59473.098       293.26       293.26    45183.631    45183.631   -42.827138   -42.827138 
   43000   -59165.346   -59165.346   -59471.078   -59471.078    295.69322    295.69322    45209.556    45209.556   -2297.9238   -2297.9238 
Loop time of 259.51 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.333 ns/day, 72.086 hours/ns, 3.853 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    | 257.66     | 257.66     | 257.66     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25235    | 0.25235    | 0.25235    |   0.0 |  0.10
Output  | 0.00022825 | 0.00022825 | 0.00022825 |   0.0 |  0.00
Modify  | 1.4271     | 1.4271     | 1.4271     |   0.0 |  0.55
Other   |            | 0.1724     |            |       |  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:      703342.0 ave      703342 max      703342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703342
Ave neighs/atom = 87.917750
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 = 293.157569105892, Press = -0.833776880333602
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   -59165.346   -59165.346   -59471.078   -59471.078    295.69322    295.69322    45209.556    45209.556   -2297.9238   -2297.9238 
   44000   -59171.741   -59171.741   -59474.709   -59474.709    293.01951    293.01951    45219.042    45219.042   -3484.5173   -3484.5173 
Loop time of 263.213 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.328 ns/day, 73.115 hours/ns, 3.799 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    | 261.34     | 261.34     | 261.34     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25602    | 0.25602    | 0.25602    |   0.0 |  0.10
Output  | 0.00027807 | 0.00027807 | 0.00027807 |   0.0 |  0.00
Modify  | 1.4424     | 1.4424     | 1.4424     |   0.0 |  0.55
Other   |            | 0.1731     |            |       |  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:      702976.0 ave      702976 max      702976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702976
Ave neighs/atom = 87.872000
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 = 293.167387215105, Press = 0.660298220923798
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   -59171.741   -59171.741   -59474.709   -59474.709    293.01951    293.01951    45219.042    45219.042   -3484.5173   -3484.5173 
   45000   -59163.825   -59163.825   -59471.294   -59471.294    297.37266    297.37266    45200.837    45200.837   -1532.6203   -1532.6203 
Loop time of 270.434 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.319 ns/day, 75.121 hours/ns, 3.698 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 268.49     | 268.49     | 268.49     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26366    | 0.26366    | 0.26366    |   0.0 |  0.10
Output  | 0.00022794 | 0.00022794 | 0.00022794 |   0.0 |  0.00
Modify  | 1.5037     | 1.5037     | 1.5037     |   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:      702606.0 ave      702606 max      702606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 702606
Ave neighs/atom = 87.825750
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 = 293.196166931581, Press = 2.11413373352595
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 
   45000   -59163.825   -59163.825   -59471.294   -59471.294    297.37266    297.37266    45200.837    45200.837   -1532.6203   -1532.6203 
   46000   -59172.222   -59172.222   -59476.303   -59476.303    294.09618    294.09618     45174.83     45174.83    689.06578    689.06578 
Loop time of 258.655 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.334 ns/day, 71.849 hours/ns, 3.866 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    | 256.8      | 256.8      | 256.8      |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25113    | 0.25113    | 0.25113    |   0.0 |  0.10
Output  | 0.00027172 | 0.00027172 | 0.00027172 |   0.0 |  0.00
Modify  | 1.4269     | 1.4269     | 1.4269     |   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:      703264.0 ave      703264 max      703264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703264
Ave neighs/atom = 87.908000
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 = 293.225167520117, Press = 1.28702087585777
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 
   46000   -59172.222   -59172.222   -59476.303   -59476.303    294.09618    294.09618     45174.83     45174.83    689.06578    689.06578 
   47000   -59168.797   -59168.797   -59471.485   -59471.485    292.74892    292.74892    45178.824    45178.824    516.83811    516.83811 
Loop time of 268.02 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.322 ns/day, 74.450 hours/ns, 3.731 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    | 266.09     | 266.09     | 266.09     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25932    | 0.25932    | 0.25932    |   0.0 |  0.10
Output  | 0.00027769 | 0.00027769 | 0.00027769 |   0.0 |  0.00
Modify  | 1.4901     | 1.4901     | 1.4901     |   0.0 |  0.56
Other   |            | 0.1751     |            |       |  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:      703542.0 ave      703542 max      703542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703542
Ave neighs/atom = 87.942750
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 = 293.237516228342, Press = 0.458428960752845
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 
   47000   -59168.797   -59168.797   -59471.485   -59471.485    292.74892    292.74892    45178.824    45178.824    516.83811    516.83811 
   48000    -59165.41    -59165.41   -59470.191   -59470.191    294.77264    294.77264    45181.907    45181.907    379.72819    379.72819 
Loop time of 256.699 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.337 ns/day, 71.305 hours/ns, 3.896 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 254.88     | 254.88     | 254.88     |   0.0 | 99.29
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2496     | 0.2496     | 0.2496     |   0.0 |  0.10
Output  | 0.00027111 | 0.00027111 | 0.00027111 |   0.0 |  0.00
Modify  | 1.3957     | 1.3957     | 1.3957     |   0.0 |  0.54
Other   |            | 0.1702     |            |       |  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:      703924.0 ave      703924 max      703924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703924
Ave neighs/atom = 87.990500
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 = 293.233670269364, Press = 0.271234131319709
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 
   48000    -59165.41    -59165.41   -59470.191   -59470.191    294.77264    294.77264    45181.907    45181.907    379.72819    379.72819 
   49000   -59172.935   -59172.935   -59474.338   -59474.338    291.50558    291.50558    45180.614    45180.614    211.02049    211.02049 
Loop time of 262.397 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.329 ns/day, 72.888 hours/ns, 3.811 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 260.51     | 260.51     | 260.51     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25456    | 0.25456    | 0.25456    |   0.0 |  0.10
Output  | 0.00022206 | 0.00022206 | 0.00022206 |   0.0 |  0.00
Modify  | 1.4563     | 1.4563     | 1.4563     |   0.0 |  0.56
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:      703610.0 ave      703610 max      703610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 703610
Ave neighs/atom = 87.951250
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
45184.0216242042

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0