# 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 3.565626531839371*${_u_distance}
variable latticeconst_converted equal 3.565626531839371*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.56562653183937
Lattice spacing in x,y,z = 3.5656265 3.5656265 3.5656265
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 (35.656265 35.656265 35.656265)
  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 (35.656265 35.656265 35.656265)
  create_atoms CPU = 0.002 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_1989_SiC__MO_171585019474_004
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 45332.2795258328    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45332.2795258328/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 45332.2795258328/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 45332.2795258328/(1*1*${_u_distance})
variable      V0_metal equal 45332.2795258328/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 45332.2795258328*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 45332.2795258328 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_171585019474_004#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   -58640.332   -58640.332   -58964.114   -58964.114       313.15       313.15     45332.28     45332.28    7629.0196    7629.0196 
    1000   -58286.469   -58286.469   -58619.441   -58619.441    322.03773    322.03773    45628.794    45628.794   -3531.8658   -3531.8658 
Loop time of 92.2281 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.937 ns/day, 25.619 hours/ns, 10.843 timesteps/s
98.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 91.44      | 91.44      | 91.44      |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077184   | 0.077184   | 0.077184   |   0.0 |  0.08
Output  | 0.00027897 | 0.00027897 | 0.00027897 |   0.0 |  0.00
Modify  | 0.61142    | 0.61142    | 0.61142    |   0.0 |  0.66
Other   |            | 0.09905    |            |       |  0.11

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) = 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 
    1000   -58286.469   -58286.469   -58619.441   -58619.441    322.03773    322.03773    45628.794    45628.794   -3531.8658   -3531.8658 
    2000   -58319.715   -58319.715   -58632.483   -58632.483    302.49682    302.49682    45550.904    45550.904    2426.4022    2426.4022 
Loop time of 90.133 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.959 ns/day, 25.037 hours/ns, 11.095 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    | 89.378     | 89.378     | 89.378     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076368   | 0.076368   | 0.076368   |   0.0 |  0.08
Output  | 0.0001558  | 0.0001558  | 0.0001558  |   0.0 |  0.00
Modify  | 0.59542    | 0.59542    | 0.59542    |   0.0 |  0.66
Other   |            | 0.08343    |            |       |  0.09

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:      695354.0 ave      695354 max      695354 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695354
Ave neighs/atom = 86.919250
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) = 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 
    2000   -58319.715   -58319.715   -58632.483   -58632.483    302.49682    302.49682    45550.904    45550.904    2426.4022    2426.4022 
    3000   -58305.937   -58305.937   -58626.909   -58626.909     310.4325     310.4325     45597.12     45597.12   -1592.8283   -1592.8283 
Loop time of 90.9605 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.950 ns/day, 25.267 hours/ns, 10.994 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    | 90.198     | 90.198     | 90.198     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076757   | 0.076757   | 0.076757   |   0.0 |  0.08
Output  | 0.00015333 | 0.00015333 | 0.00015333 |   0.0 |  0.00
Modify  | 0.59916    | 0.59916    | 0.59916    |   0.0 |  0.66
Other   |            | 0.08604    |            |       |  0.09

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:      696070.0 ave      696070 max      696070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696070
Ave neighs/atom = 87.008750
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) = 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 
    3000   -58305.937   -58305.937   -58626.909   -58626.909     310.4325     310.4325     45597.12     45597.12   -1592.8283   -1592.8283 
    4000   -58308.781   -58308.781   -58634.914   -58634.914    315.42452    315.42452    45564.332    45564.332     1620.792     1620.792 
Loop time of 91.7562 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.942 ns/day, 25.488 hours/ns, 10.898 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    | 90.986     | 90.986     | 90.986     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077148   | 0.077148   | 0.077148   |   0.0 |  0.08
Output  | 0.00018724 | 0.00018724 | 0.00018724 |   0.0 |  0.00
Modify  | 0.60574    | 0.60574    | 0.60574    |   0.0 |  0.66
Other   |            | 0.08751    |            |       |  0.10

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:      696054.0 ave      696054 max      696054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696054
Ave neighs/atom = 87.006750
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) = 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 
    4000   -58308.781   -58308.781   -58634.914   -58634.914    315.42452    315.42452    45564.332    45564.332     1620.792     1620.792 
    5000   -58313.936   -58313.936   -58628.648   -58628.648    304.37797    304.37797    45598.239    45598.239    -1712.876    -1712.876 
Loop time of 96.6544 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.894 ns/day, 26.848 hours/ns, 10.346 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    | 95.836     | 95.836     | 95.836     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080232   | 0.080232   | 0.080232   |   0.0 |  0.08
Output  | 0.00039757 | 0.00039757 | 0.00039757 |   0.0 |  0.00
Modify  | 0.64206    | 0.64206    | 0.64206    |   0.0 |  0.66
Other   |            | 0.09531    |            |       |  0.10

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:      695864.0 ave      695864 max      695864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695864
Ave neighs/atom = 86.983000
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 = 312.608744399728, Press = 670.224664153719
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) = 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 
    5000   -58313.936   -58313.936   -58628.648   -58628.648    304.37797    304.37797    45598.239    45598.239    -1712.876    -1712.876 
    6000   -58303.672   -58303.672   -58631.833   -58631.833    317.38505    317.38505    45541.209    45541.209    3700.3717    3700.3717 
Loop time of 96.2718 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.897 ns/day, 26.742 hours/ns, 10.387 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    | 95.441     | 95.441     | 95.441     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080415   | 0.080415   | 0.080415   |   0.0 |  0.08
Output  | 0.00012951 | 0.00012951 | 0.00012951 |   0.0 |  0.00
Modify  | 0.65446    | 0.65446    | 0.65446    |   0.0 |  0.68
Other   |            | 0.0956     |            |       |  0.10

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:      695732.0 ave      695732 max      695732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695732
Ave neighs/atom = 86.966500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.773779620715, Press = 6.27512653995452
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) = 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 
    6000   -58303.672   -58303.672   -58631.833   -58631.833    317.38505    317.38505    45541.209    45541.209    3700.3717    3700.3717 
    7000   -58315.463   -58315.463   -58631.856   -58631.856    306.00301    306.00301    45614.033    45614.033   -3411.7041   -3411.7041 
Loop time of 88.7026 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.974 ns/day, 24.640 hours/ns, 11.274 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    | 87.945     | 87.945     | 87.945     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075192   | 0.075192   | 0.075192   |   0.0 |  0.08
Output  | 0.0001925  | 0.0001925  | 0.0001925  |   0.0 |  0.00
Modify  | 0.599      | 0.599      | 0.599      |   0.0 |  0.68
Other   |            | 0.08291    |            |       |  0.09

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:      696252.0 ave      696252 max      696252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696252
Ave neighs/atom = 87.031500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.982370017636, Press = 47.5581849928155
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) = 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 
    7000   -58315.463   -58315.463   -58631.856   -58631.856    306.00301    306.00301    45614.033    45614.033   -3411.7041   -3411.7041 
    8000    -58305.41    -58305.41   -58630.823   -58630.823    314.72738    314.72738    45562.054    45562.054    1590.5872    1590.5872 
Loop time of 89.5353 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.965 ns/day, 24.871 hours/ns, 11.169 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.769     | 88.769     | 88.769     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.075506   | 0.075506   | 0.075506   |   0.0 |  0.08
Output  | 0.00012878 | 0.00012878 | 0.00012878 |   0.0 |  0.00
Modify  | 0.60564    | 0.60564    | 0.60564    |   0.0 |  0.68
Other   |            | 0.08466    |            |       |  0.09

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:      695374.0 ave      695374 max      695374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695374
Ave neighs/atom = 86.921750
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 = 313.111193873951, Press = 6.68641807185326
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) = 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 
    8000    -58305.41    -58305.41   -58630.823   -58630.823    314.72738    314.72738    45562.054    45562.054    1590.5872    1590.5872 
    9000   -58311.613   -58311.613    -58635.85    -58635.85    313.59017    313.59017    45590.875    45590.875   -1217.2339   -1217.2339 
Loop time of 88.635 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.975 ns/day, 24.621 hours/ns, 11.282 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    | 87.881     | 87.881     | 87.881     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074833   | 0.074833   | 0.074833   |   0.0 |  0.08
Output  | 0.0001376  | 0.0001376  | 0.0001376  |   0.0 |  0.00
Modify  | 0.59712    | 0.59712    | 0.59712    |   0.0 |  0.67
Other   |            | 0.08215    |            |       |  0.09

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:      696066.0 ave      696066 max      696066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696066
Ave neighs/atom = 87.008250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.023917566298, Press = 18.22565060197
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) = 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 
    9000   -58311.613   -58311.613    -58635.85    -58635.85    313.59017    313.59017    45590.875    45590.875   -1217.2339   -1217.2339 
   10000   -58312.608   -58312.608   -58637.393   -58637.393    314.11991    314.11991    45566.692    45566.692    1068.7209    1068.7209 
Loop time of 84.7432 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.020 ns/day, 23.540 hours/ns, 11.800 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    | 84.028     | 84.028     | 84.028     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072165   | 0.072165   | 0.072165   |   0.0 |  0.09
Output  | 0.00012552 | 0.00012552 | 0.00012552 |   0.0 |  0.00
Modify  | 0.5691     | 0.5691     | 0.5691     |   0.0 |  0.67
Other   |            | 0.07402    |            |       |  0.09

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:      695556.0 ave      695556 max      695556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695556
Ave neighs/atom = 86.944500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.123416523686, Press = 3.66344567585616
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) = 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 
   10000   -58312.608   -58312.608   -58637.393   -58637.393    314.11991    314.11991    45566.692    45566.692    1068.7209    1068.7209 
   11000   -58305.127   -58305.127   -58629.921   -58629.921     314.1292     314.1292    45594.249    45594.249    -1181.403    -1181.403 
Loop time of 84.1727 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.026 ns/day, 23.381 hours/ns, 11.880 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    | 83.464     | 83.464     | 83.464     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071866   | 0.071866   | 0.071866   |   0.0 |  0.09
Output  | 0.00012446 | 0.00012446 | 0.00012446 |   0.0 |  0.00
Modify  | 0.56387    | 0.56387    | 0.56387    |   0.0 |  0.67
Other   |            | 0.07237    |            |       |  0.09

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:      695540.0 ave      695540 max      695540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695540
Ave neighs/atom = 86.942500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.010673484343, Press = 15.7259416316784
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) = 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 
   11000   -58305.127   -58305.127   -58629.921   -58629.921     314.1292     314.1292    45594.249    45594.249    -1181.403    -1181.403 
   12000   -58313.833   -58313.833   -58635.454   -58635.454     311.0596     311.0596    45560.772    45560.772    1369.8038    1369.8038 
Loop time of 84.086 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.028 ns/day, 23.357 hours/ns, 11.893 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    | 83.377     | 83.377     | 83.377     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071848   | 0.071848   | 0.071848   |   0.0 |  0.09
Output  | 0.00012772 | 0.00012772 | 0.00012772 |   0.0 |  0.00
Modify  | 0.56482    | 0.56482    | 0.56482    |   0.0 |  0.67
Other   |            | 0.07217    |            |       |  0.09

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:      695690.0 ave      695690 max      695690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695690
Ave neighs/atom = 86.961250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.964164187667, Press = -5.22142658848867
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) = 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 
   12000   -58313.833   -58313.833   -58635.454   -58635.454     311.0596     311.0596    45560.772    45560.772    1369.8038    1369.8038 
   13000   -58306.778   -58306.778   -58628.645   -58628.645    311.29832    311.29832    45593.293    45593.293   -1077.2682   -1077.2682 
Loop time of 84.4134 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.024 ns/day, 23.448 hours/ns, 11.846 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    | 83.698     | 83.698     | 83.698     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072127   | 0.072127   | 0.072127   |   0.0 |  0.09
Output  | 0.00012844 | 0.00012844 | 0.00012844 |   0.0 |  0.00
Modify  | 0.56617    | 0.56617    | 0.56617    |   0.0 |  0.67
Other   |            | 0.07662    |            |       |  0.09

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:      696312.0 ave      696312 max      696312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696312
Ave neighs/atom = 87.039000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.85347585045, Press = 18.5406042084517
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) = 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 
   13000   -58306.778   -58306.778   -58628.645   -58628.645    311.29832    311.29832    45593.293    45593.293   -1077.2682   -1077.2682 
   14000   -58320.428   -58320.428    -58636.83    -58636.83    306.01186    306.01186    45571.348    45571.348     307.1154     307.1154 
Loop time of 84.2571 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.025 ns/day, 23.405 hours/ns, 11.868 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    | 83.541     | 83.541     | 83.541     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072186   | 0.072186   | 0.072186   |   0.0 |  0.09
Output  | 0.00012553 | 0.00012553 | 0.00012553 |   0.0 |  0.00
Modify  | 0.56798    | 0.56798    | 0.56798    |   0.0 |  0.67
Other   |            | 0.07611    |            |       |  0.09

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:      695578.0 ave      695578 max      695578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695578
Ave neighs/atom = 86.947250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.804192338436, Press = 1.48441445455289
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) = 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 
   14000   -58320.428   -58320.428    -58636.83    -58636.83    306.01186    306.01186    45571.348    45571.348     307.1154     307.1154 
   15000   -58308.469   -58308.469    -58630.09    -58630.09    311.06026    311.06026    45580.934    45580.934   -92.734086   -92.734086 
Loop time of 84.2356 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.026 ns/day, 23.399 hours/ns, 11.871 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    | 83.511     | 83.511     | 83.511     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072227   | 0.072227   | 0.072227   |   0.0 |  0.09
Output  | 0.00016185 | 0.00016185 | 0.00016185 |   0.0 |  0.00
Modify  | 0.57191    | 0.57191    | 0.57191    |   0.0 |  0.68
Other   |            | 0.0799     |            |       |  0.09

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:      695740.0 ave      695740 max      695740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695740
Ave neighs/atom = 86.967500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.758546714889, Press = 7.95782866303783
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) = 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 
   15000   -58308.469   -58308.469    -58630.09    -58630.09    311.06026    311.06026    45580.934    45580.934   -92.734086   -92.734086 
   16000   -58309.579   -58309.579   -58629.501   -58629.501    309.41668    309.41668     45576.78     45576.78    391.51401    391.51401 
Loop time of 84.2851 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.025 ns/day, 23.413 hours/ns, 11.864 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    | 83.534     | 83.534     | 83.534     |   0.0 | 99.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073939   | 0.073939   | 0.073939   |   0.0 |  0.09
Output  | 0.00013962 | 0.00013962 | 0.00013962 |   0.0 |  0.00
Modify  | 0.58665    | 0.58665    | 0.58665    |   0.0 |  0.70
Other   |            | 0.09059    |            |       |  0.11

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:      695930.0 ave      695930 max      695930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695930
Ave neighs/atom = 86.991250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.75284671341, Press = 1.69492522608591
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) = 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 
   16000   -58309.579   -58309.579   -58629.501   -58629.501    309.41668    309.41668     45576.78     45576.78    391.51401    391.51401 
   17000    -58319.32    -58319.32   -58640.135   -58640.135    310.27959    310.27959     45579.45     45579.45   -462.29522   -462.29522 
Loop time of 84.3007 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.025 ns/day, 23.417 hours/ns, 11.862 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    | 83.561     | 83.561     | 83.561     |   0.0 | 99.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074156   | 0.074156   | 0.074156   |   0.0 |  0.09
Output  | 0.00012707 | 0.00012707 | 0.00012707 |   0.0 |  0.00
Modify  | 0.5794     | 0.5794     | 0.5794     |   0.0 |  0.69
Other   |            | 0.08583    |            |       |  0.10

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:      695964.0 ave      695964 max      695964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695964
Ave neighs/atom = 86.995500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.752253864341, Press = 9.65144179727341
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) = 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 
   17000    -58319.32    -58319.32   -58640.135   -58640.135    310.27959    310.27959     45579.45     45579.45   -462.29522   -462.29522 
   18000   -58311.117   -58311.117   -58635.571   -58635.571    313.80045    313.80045     45580.57     45580.57   -96.236266   -96.236266 
Loop time of 84.2499 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.026 ns/day, 23.403 hours/ns, 11.869 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    | 83.523     | 83.523     | 83.523     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073154   | 0.073154   | 0.073154   |   0.0 |  0.09
Output  | 0.00012511 | 0.00012511 | 0.00012511 |   0.0 |  0.00
Modify  | 0.5725     | 0.5725     | 0.5725     |   0.0 |  0.68
Other   |            | 0.08151    |            |       |  0.10

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:      695310.0 ave      695310 max      695310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695310
Ave neighs/atom = 86.913750
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 = 312.603475651149, Press = -3.52027486430767
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) = 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 
   18000   -58311.117   -58311.117   -58635.571   -58635.571    313.80045    313.80045     45580.57     45580.57   -96.236266   -96.236266 
   19000   -58309.628   -58309.628   -58635.538   -58635.538     315.2081     315.2081    45576.297    45576.297    149.56937    149.56937 
Loop time of 84.3256 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.025 ns/day, 23.424 hours/ns, 11.859 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    | 83.589     | 83.589     | 83.589     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07333    | 0.07333    | 0.07333    |   0.0 |  0.09
Output  | 0.00012543 | 0.00012543 | 0.00012543 |   0.0 |  0.00
Modify  | 0.5777     | 0.5777     | 0.5777     |   0.0 |  0.69
Other   |            | 0.08538    |            |       |  0.10

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:      695456.0 ave      695456 max      695456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695456
Ave neighs/atom = 86.932000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.653500660686, Press = 9.5920743664515
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) = 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 
   19000   -58309.628   -58309.628   -58635.538   -58635.538     315.2081     315.2081    45576.297    45576.297    149.56937    149.56937 
   20000   -58307.247   -58307.247    -58635.78    -58635.78    317.74431    317.74431    45587.534    45587.534   -794.72785   -794.72785 
Loop time of 84.2617 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.025 ns/day, 23.406 hours/ns, 11.868 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    | 83.526     | 83.526     | 83.526     |   0.0 | 99.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073347   | 0.073347   | 0.073347   |   0.0 |  0.09
Output  | 0.00023794 | 0.00023794 | 0.00023794 |   0.0 |  0.00
Modify  | 0.5768     | 0.5768     | 0.5768     |   0.0 |  0.68
Other   |            | 0.08484    |            |       |  0.10

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:      695668.0 ave      695668 max      695668 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695668
Ave neighs/atom = 86.958500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.649048494995, Press = -1.15820499429678
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) = 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 
   20000   -58307.247   -58307.247    -58635.78    -58635.78    317.74431    317.74431    45587.534    45587.534   -794.72785   -794.72785 
   21000   -58314.472   -58314.472    -58633.16    -58633.16    308.22297    308.22297    45569.239    45569.239      823.608      823.608 
Loop time of 84.1328 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.027 ns/day, 23.370 hours/ns, 11.886 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    | 83.407     | 83.407     | 83.407     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07296    | 0.07296    | 0.07296    |   0.0 |  0.09
Output  | 0.00012658 | 0.00012658 | 0.00012658 |   0.0 |  0.00
Modify  | 0.57138    | 0.57138    | 0.57138    |   0.0 |  0.68
Other   |            | 0.08127    |            |       |  0.10

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:      695402.0 ave      695402 max      695402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695402
Ave neighs/atom = 86.925250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.613706512683, Press = 6.34807116093447
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) = 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 
   21000   -58314.472   -58314.472    -58633.16    -58633.16    308.22297    308.22297    45569.239    45569.239      823.608      823.608 
   22000   -58308.026   -58308.026    -58628.59    -58628.59    310.03752    310.03752    45585.762    45585.762   -351.88599   -351.88599 
Loop time of 84.189 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.026 ns/day, 23.386 hours/ns, 11.878 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    | 83.468     | 83.468     | 83.468     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072603   | 0.072603   | 0.072603   |   0.0 |  0.09
Output  | 0.00012489 | 0.00012489 | 0.00012489 |   0.0 |  0.00
Modify  | 0.56955    | 0.56955    | 0.56955    |   0.0 |  0.68
Other   |            | 0.07918    |            |       |  0.09

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:      695724.0 ave      695724 max      695724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695724
Ave neighs/atom = 86.965500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.55866215414, Press = 0.969790823787095
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) = 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 
   22000   -58308.026   -58308.026    -58628.59    -58628.59    310.03752    310.03752    45585.762    45585.762   -351.88599   -351.88599 
   23000   -58314.073   -58314.073    -58634.14    -58634.14    309.55668    309.55668    45572.672    45572.672    587.15583    587.15583 
Loop time of 83.5992 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.034 ns/day, 23.222 hours/ns, 11.962 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    | 82.89      | 82.89      | 82.89      |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071706   | 0.071706   | 0.071706   |   0.0 |  0.09
Output  | 0.00012829 | 0.00012829 | 0.00012829 |   0.0 |  0.00
Modify  | 0.56263    | 0.56263    | 0.56263    |   0.0 |  0.67
Other   |            | 0.07493    |            |       |  0.09

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:      695702.0 ave      695702 max      695702 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695702
Ave neighs/atom = 86.962750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.560114003574, Press = 3.80147633403874
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) = 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 
   23000   -58314.073   -58314.073    -58634.14    -58634.14    309.55668    309.55668    45572.672    45572.672    587.15583    587.15583 
   24000   -58308.755   -58308.755   -58634.978   -58634.978     315.5108     315.5108    45582.461    45582.461      -340.77      -340.77 
Loop time of 83.3836 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.036 ns/day, 23.162 hours/ns, 11.993 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    | 82.685     | 82.685     | 82.685     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071158   | 0.071158   | 0.071158   |   0.0 |  0.09
Output  | 0.00012459 | 0.00012459 | 0.00012459 |   0.0 |  0.00
Modify  | 0.55662    | 0.55662    | 0.55662    |   0.0 |  0.67
Other   |            | 0.07106    |            |       |  0.09

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:      695704.0 ave      695704 max      695704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695704
Ave neighs/atom = 86.963000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.60322606415, Press = 1.8982563349669
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) = 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 
   24000   -58308.755   -58308.755   -58634.978   -58634.978     315.5108     315.5108    45582.461    45582.461      -340.77      -340.77 
   25000   -58306.187   -58306.187   -58631.779   -58631.779    314.90035    314.90035     45575.24     45575.24    502.12191    502.12191 
Loop time of 83.6083 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.033 ns/day, 23.225 hours/ns, 11.961 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    | 82.909     | 82.909     | 82.909     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071764   | 0.071764   | 0.071764   |   0.0 |  0.09
Output  | 0.00012749 | 0.00012749 | 0.00012749 |   0.0 |  0.00
Modify  | 0.55671    | 0.55671    | 0.55671    |   0.0 |  0.67
Other   |            | 0.07114    |            |       |  0.09

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:      695604.0 ave      695604 max      695604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695604
Ave neighs/atom = 86.950500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.625766174996, Press = 2.74399588239483
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) = 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 
   25000   -58306.187   -58306.187   -58631.779   -58631.779    314.90035    314.90035     45575.24     45575.24    502.12191    502.12191 
   26000    -58317.83    -58317.83   -58640.494   -58640.494    312.06816    312.06816    45589.073    45589.073   -1311.4415   -1311.4415 
Loop time of 83.3844 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.036 ns/day, 23.162 hours/ns, 11.993 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    | 82.685     | 82.685     | 82.685     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071881   | 0.071881   | 0.071881   |   0.0 |  0.09
Output  | 0.00012431 | 0.00012431 | 0.00012431 |   0.0 |  0.00
Modify  | 0.55669    | 0.55669    | 0.55669    |   0.0 |  0.67
Other   |            | 0.07061    |            |       |  0.08

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:      696022.0 ave      696022 max      696022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696022
Ave neighs/atom = 87.002750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.632315912873, Press = 0.687622312018269
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) = 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 
   26000    -58317.83    -58317.83   -58640.494   -58640.494    312.06816    312.06816    45589.073    45589.073   -1311.4415   -1311.4415 
   27000   -58309.015   -58309.015   -58631.566   -58631.566    311.95921    311.95921    45557.011    45557.011    2239.3055    2239.3055 
Loop time of 83.3867 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.036 ns/day, 23.163 hours/ns, 11.992 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    | 82.689     | 82.689     | 82.689     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071001   | 0.071001   | 0.071001   |   0.0 |  0.09
Output  | 0.00012699 | 0.00012699 | 0.00012699 |   0.0 |  0.00
Modify  | 0.55615    | 0.55615    | 0.55615    |   0.0 |  0.67
Other   |            | 0.07035    |            |       |  0.08

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:      695314.0 ave      695314 max      695314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695314
Ave neighs/atom = 86.914250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.596941684688, Press = 4.13864635188755
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) = 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 
   27000   -58309.015   -58309.015   -58631.566   -58631.566    311.95921    311.95921    45557.011    45557.011    2239.3055    2239.3055 
   28000   -58312.362   -58312.362   -58636.313   -58636.313    313.31372    313.31372    45609.494    45609.494   -2903.4219   -2903.4219 
Loop time of 83.4081 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.036 ns/day, 23.169 hours/ns, 11.989 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    | 82.709     | 82.709     | 82.709     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071827   | 0.071827   | 0.071827   |   0.0 |  0.09
Output  | 0.00012482 | 0.00012482 | 0.00012482 |   0.0 |  0.00
Modify  | 0.5568     | 0.5568     | 0.5568     |   0.0 |  0.67
Other   |            | 0.07013    |            |       |  0.08

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:      696116.0 ave      696116 max      696116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696116
Ave neighs/atom = 87.014500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.61107150666, Press = -0.0612958598680088
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) = 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 
   28000   -58312.362   -58312.362   -58636.313   -58636.313    313.31372    313.31372    45609.494    45609.494   -2903.4219   -2903.4219 
   29000   -58303.024   -58303.024   -58630.115   -58630.115    316.35039    316.35039    45543.723    45543.723    3607.1743    3607.1743 
Loop time of 83.2663 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.038 ns/day, 23.130 hours/ns, 12.010 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    | 82.568     | 82.568     | 82.568     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071311   | 0.071311   | 0.071311   |   0.0 |  0.09
Output  | 0.00012183 | 0.00012183 | 0.00012183 |   0.0 |  0.00
Modify  | 0.55676    | 0.55676    | 0.55676    |   0.0 |  0.67
Other   |            | 0.06985    |            |       |  0.08

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:      695234.0 ave      695234 max      695234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695234
Ave neighs/atom = 86.904250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.657484546497, Press = 3.70798866972812
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) = 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 
   29000   -58303.024   -58303.024   -58630.115   -58630.115    316.35039    316.35039    45543.723    45543.723    3607.1743    3607.1743 
   30000   -58312.794   -58312.794    -58638.71    -58638.71    315.21354    315.21354    45608.668    45608.668   -3034.3623   -3034.3623 
Loop time of 83.4312 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.036 ns/day, 23.175 hours/ns, 11.986 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    | 82.734     | 82.734     | 82.734     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071729   | 0.071729   | 0.071729   |   0.0 |  0.09
Output  | 0.00012566 | 0.00012566 | 0.00012566 |   0.0 |  0.00
Modify  | 0.55566    | 0.55566    | 0.55566    |   0.0 |  0.67
Other   |            | 0.06995    |            |       |  0.08

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:      696302.0 ave      696302 max      696302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696302
Ave neighs/atom = 87.037750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.689996275322, Press = 0.887462778770587
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) = 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 
   30000   -58312.794   -58312.794    -58638.71    -58638.71    315.21354    315.21354    45608.668    45608.668   -3034.3623   -3034.3623 
   31000   -58304.016   -58304.016   -58629.321   -58629.321    314.62266    314.62266    45565.701    45565.701    1471.6121    1471.6121 
Loop time of 83.313 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.037 ns/day, 23.142 hours/ns, 12.003 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    | 82.616     | 82.616     | 82.616     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070836   | 0.070836   | 0.070836   |   0.0 |  0.09
Output  | 0.00012392 | 0.00012392 | 0.00012392 |   0.0 |  0.00
Modify  | 0.55569    | 0.55569    | 0.55569    |   0.0 |  0.67
Other   |            | 0.06989    |            |       |  0.08

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:      695192.0 ave      695192 max      695192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695192
Ave neighs/atom = 86.899000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.724545054013, Press = 2.18110088214686
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) = 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 
   31000   -58304.016   -58304.016   -58629.321   -58629.321    314.62266    314.62266    45565.701    45565.701    1471.6121    1471.6121 
   32000   -58311.256   -58311.256   -58632.328   -58632.328    310.52957    310.52957     45590.55     45590.55   -1262.1595   -1262.1595 
Loop time of 82.5927 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.046 ns/day, 22.942 hours/ns, 12.108 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    | 81.908     | 81.908     | 81.908     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070502   | 0.070502   | 0.070502   |   0.0 |  0.09
Output  | 0.00012185 | 0.00012185 | 0.00012185 |   0.0 |  0.00
Modify  | 0.54696    | 0.54696    | 0.54696    |   0.0 |  0.66
Other   |            | 0.06713    |            |       |  0.08

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:      696054.0 ave      696054 max      696054 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696054
Ave neighs/atom = 87.006750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.743182624256, Press = 1.56166516296896
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) = 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 
   32000   -58311.256   -58311.256   -58632.328   -58632.328    310.52957    310.52957     45590.55     45590.55   -1262.1595   -1262.1595 
   33000   -58307.139   -58307.139   -58633.285   -58633.285    315.43596    315.43596    45565.945    45565.945    1401.5507    1401.5507 
Loop time of 82.3929 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.049 ns/day, 22.887 hours/ns, 12.137 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    | 81.709     | 81.709     | 81.709     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070301   | 0.070301   | 0.070301   |   0.0 |  0.09
Output  | 0.00012653 | 0.00012653 | 0.00012653 |   0.0 |  0.00
Modify  | 0.54632    | 0.54632    | 0.54632    |   0.0 |  0.66
Other   |            | 0.06678    |            |       |  0.08

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:      695696.0 ave      695696 max      695696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695696
Ave neighs/atom = 86.962000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.768311000565, Press = 1.57305979345167
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) = 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 
   33000   -58307.139   -58307.139   -58633.285   -58633.285    315.43596    315.43596    45565.945    45565.945    1401.5507    1401.5507 
   34000    -58315.92    -58315.92   -58636.412   -58636.412    309.96809    309.96809    45619.221    45619.221   -3842.8495   -3842.8495 
Loop time of 82.5295 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.047 ns/day, 22.925 hours/ns, 12.117 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    | 81.845     | 81.845     | 81.845     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070533   | 0.070533   | 0.070533   |   0.0 |  0.09
Output  | 0.00012356 | 0.00012356 | 0.00012356 |   0.0 |  0.00
Modify  | 0.54629    | 0.54629    | 0.54629    |   0.0 |  0.66
Other   |            | 0.06709    |            |       |  0.08

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:      695882.0 ave      695882 max      695882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695882
Ave neighs/atom = 86.985250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.75605471466, Press = 2.36524233905715
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) = 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 
   34000    -58315.92    -58315.92   -58636.412   -58636.412    309.96809    309.96809    45619.221    45619.221   -3842.8495   -3842.8495 
   35000   -58307.136   -58307.136    -58630.89    -58630.89    313.12271    313.12271    45537.348    45537.348    3778.6627    3778.6627 
Loop time of 82.4149 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.048 ns/day, 22.893 hours/ns, 12.134 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    | 81.732     | 81.732     | 81.732     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070082   | 0.070082   | 0.070082   |   0.0 |  0.09
Output  | 0.00012196 | 0.00012196 | 0.00012196 |   0.0 |  0.00
Modify  | 0.54642    | 0.54642    | 0.54642    |   0.0 |  0.66
Other   |            | 0.0668     |            |       |  0.08

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:      695018.0 ave      695018 max      695018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695018
Ave neighs/atom = 86.877250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.761394870724, Press = 0.177063517534803
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) = 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 
   35000   -58307.136   -58307.136    -58630.89    -58630.89    313.12271    313.12271    45537.348    45537.348    3778.6627    3778.6627 
   36000    -58317.95    -58317.95   -58636.333   -58636.333    307.92832    307.92832    45601.345    45601.345   -2294.4148   -2294.4148 
Loop time of 82.7202 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.044 ns/day, 22.978 hours/ns, 12.089 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    | 82.036     | 82.036     | 82.036     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070472   | 0.070472   | 0.070472   |   0.0 |  0.09
Output  | 0.00012201 | 0.00012201 | 0.00012201 |   0.0 |  0.00
Modify  | 0.54642    | 0.54642    | 0.54642    |   0.0 |  0.66
Other   |            | 0.06684    |            |       |  0.08

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:      696524.0 ave      696524 max      696524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696524
Ave neighs/atom = 87.065500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.733779657697, Press = 2.58189386519054
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) = 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 
   36000    -58317.95    -58317.95   -58636.333   -58636.333    307.92832    307.92832    45601.345    45601.345   -2294.4148   -2294.4148 
   37000   -58306.635   -58306.635   -58631.226   -58631.226    313.93192    313.93192    45564.627    45564.627    1412.8463    1412.8463 
Loop time of 82.4562 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.048 ns/day, 22.905 hours/ns, 12.128 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    | 81.772     | 81.772     | 81.772     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070718   | 0.070718   | 0.070718   |   0.0 |  0.09
Output  | 0.00011739 | 0.00011739 | 0.00011739 |   0.0 |  0.00
Modify  | 0.54613    | 0.54613    | 0.54613    |   0.0 |  0.66
Other   |            | 0.06681    |            |       |  0.08

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:      695270.0 ave      695270 max      695270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695270
Ave neighs/atom = 86.908750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.725948394095, Press = 0.541602273479933
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) = 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 
   37000   -58306.635   -58306.635   -58631.226   -58631.226    313.93192    313.93192    45564.627    45564.627    1412.8463    1412.8463 
   38000   -58304.278   -58304.278   -58631.281   -58631.281     316.2647     316.2647    45596.322    45596.322   -1375.6223   -1375.6223 
Loop time of 82.5604 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.047 ns/day, 22.933 hours/ns, 12.112 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    | 81.877     | 81.877     | 81.877     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.06999    | 0.06999    | 0.06999    |   0.0 |  0.08
Output  | 0.00012346 | 0.00012346 | 0.00012346 |   0.0 |  0.00
Modify  | 0.54603    | 0.54603    | 0.54603    |   0.0 |  0.66
Other   |            | 0.06677    |            |       |  0.08

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:      695930.0 ave      695930 max      695930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695930
Ave neighs/atom = 86.991250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.731548109245, Press = 2.42263388853274
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) = 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 
   38000   -58304.278   -58304.278   -58631.281   -58631.281     316.2647     316.2647    45596.322    45596.322   -1375.6223   -1375.6223 
   39000     -58314.8     -58314.8   -58633.956   -58633.956    308.67579    308.67579    45555.801    45555.801    2005.4033    2005.4033 
Loop time of 82.379 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.049 ns/day, 22.883 hours/ns, 12.139 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    | 81.695     | 81.695     | 81.695     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070218   | 0.070218   | 0.070218   |   0.0 |  0.09
Output  | 0.00013023 | 0.00013023 | 0.00013023 |   0.0 |  0.00
Modify  | 0.54646    | 0.54646    | 0.54646    |   0.0 |  0.66
Other   |            | 0.06698    |            |       |  0.08

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:      695394.0 ave      695394 max      695394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695394
Ave neighs/atom = 86.924250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.760383563104, Press = -0.182496496888047
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) = 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 
   39000     -58314.8     -58314.8   -58633.956   -58633.956    308.67579    308.67579    45555.801    45555.801    2005.4033    2005.4033 
   40000   -58308.771   -58308.771   -58631.335   -58631.335    311.97156    311.97156    45615.917    45615.917   -3207.7375   -3207.7375 
Loop time of 82.5268 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.047 ns/day, 22.924 hours/ns, 12.117 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    | 81.842     | 81.842     | 81.842     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070884   | 0.070884   | 0.070884   |   0.0 |  0.09
Output  | 0.0001213  | 0.0001213  | 0.0001213  |   0.0 |  0.00
Modify  | 0.54667    | 0.54667    | 0.54667    |   0.0 |  0.66
Other   |            | 0.06719    |            |       |  0.08

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:      695980.0 ave      695980 max      695980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695980
Ave neighs/atom = 86.997500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.783591348785, Press = 4.49593093851156
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) = 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 
   40000   -58308.771   -58308.771   -58631.335   -58631.335    311.97156    311.97156    45615.917    45615.917   -3207.7375   -3207.7375 
   41000   -58312.817   -58312.817   -58634.129   -58634.129    310.76069    310.76069    45562.526    45562.526    1574.5496    1574.5496 
Loop time of 82.5724 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.046 ns/day, 22.937 hours/ns, 12.111 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    | 81.888     | 81.888     | 81.888     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070483   | 0.070483   | 0.070483   |   0.0 |  0.09
Output  | 0.00012916 | 0.00012916 | 0.00012916 |   0.0 |  0.00
Modify  | 0.54652    | 0.54652    | 0.54652    |   0.0 |  0.66
Other   |            | 0.06699    |            |       |  0.08

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:      695276.0 ave      695276 max      695276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695276
Ave neighs/atom = 86.909500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.818419303062, Press = -0.357963508193732
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) = 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 
   41000   -58312.817   -58312.817   -58634.129   -58634.129    310.76069    310.76069    45562.526    45562.526    1574.5496    1574.5496 
   42000   -58300.069   -58300.069   -58628.442   -58628.442    317.59096    317.59096    45593.998    45593.998   -915.67073   -915.67073 
Loop time of 82.4629 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.048 ns/day, 22.906 hours/ns, 12.127 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    | 81.779     | 81.779     | 81.779     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070318   | 0.070318   | 0.070318   |   0.0 |  0.09
Output  | 0.0001231  | 0.0001231  | 0.0001231  |   0.0 |  0.00
Modify  | 0.54618    | 0.54618    | 0.54618    |   0.0 |  0.66
Other   |            | 0.06691    |            |       |  0.08

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:      695936.0 ave      695936 max      695936 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695936
Ave neighs/atom = 86.992000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.864131417244, Press = 2.45668209995753
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) = 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 
   42000   -58300.069   -58300.069   -58628.442   -58628.442    317.59096    317.59096    45593.998    45593.998   -915.67073   -915.67073 
   43000   -58308.846   -58308.846    -58632.16    -58632.16     312.6973     312.6973    45574.508    45574.508     501.3477     501.3477 
Loop time of 82.4456 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.048 ns/day, 22.902 hours/ns, 12.129 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    | 81.761     | 81.761     | 81.761     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070441   | 0.070441   | 0.070441   |   0.0 |  0.09
Output  | 0.00012478 | 0.00012478 | 0.00012478 |   0.0 |  0.00
Modify  | 0.54735    | 0.54735    | 0.54735    |   0.0 |  0.66
Other   |            | 0.06707    |            |       |  0.08

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:      695694.0 ave      695694 max      695694 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695694
Ave neighs/atom = 86.961750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.880108305134, Press = 0.0964289941896977
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) = 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 
   43000   -58308.846   -58308.846    -58632.16    -58632.16     312.6973     312.6973    45574.508    45574.508     501.3477     501.3477 
   44000   -58310.356   -58310.356   -58633.986   -58633.986    313.00332    313.00332    45582.819    45582.819   -443.93324   -443.93324 
Loop time of 82.5203 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.047 ns/day, 22.922 hours/ns, 12.118 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    | 81.835     | 81.835     | 81.835     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070923   | 0.070923   | 0.070923   |   0.0 |  0.09
Output  | 0.00012213 | 0.00012213 | 0.00012213 |   0.0 |  0.00
Modify  | 0.54705    | 0.54705    | 0.54705    |   0.0 |  0.66
Other   |            | 0.06693    |            |       |  0.08

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:      695816.0 ave      695816 max      695816 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695816
Ave neighs/atom = 86.977000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.897721939397, Press = 2.80509017620359
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) = 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 
   44000   -58310.356   -58310.356   -58633.986   -58633.986    313.00332    313.00332    45582.819    45582.819   -443.93324   -443.93324 
   45000   -58301.831   -58301.831   -58630.403   -58630.403    317.78269    317.78269    45580.733    45580.733     291.3572     291.3572 
Loop time of 82.5631 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.046 ns/day, 22.934 hours/ns, 12.112 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    | 81.878     | 81.878     | 81.878     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070496   | 0.070496   | 0.070496   |   0.0 |  0.09
Output  | 0.00011537 | 0.00011537 | 0.00011537 |   0.0 |  0.00
Modify  | 0.54727    | 0.54727    | 0.54727    |   0.0 |  0.66
Other   |            | 0.06681    |            |       |  0.08

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:      695526.0 ave      695526 max      695526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695526
Ave neighs/atom = 86.940750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.930784852439, Press = -2.68958571018527
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) = 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 
   45000   -58301.831   -58301.831   -58630.403   -58630.403    317.78269    317.78269    45580.733    45580.733     291.3572     291.3572 
   46000   -58313.911   -58313.911   -58636.386   -58636.386     311.8853     311.8853    45574.858    45574.858    352.81779    352.81779 
Loop time of 82.5462 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.047 ns/day, 22.930 hours/ns, 12.114 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    | 81.862     | 81.862     | 81.862     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070729   | 0.070729   | 0.070729   |   0.0 |  0.09
Output  | 0.00012202 | 0.00012202 | 0.00012202 |   0.0 |  0.00
Modify  | 0.54652    | 0.54652    | 0.54652    |   0.0 |  0.66
Other   |            | 0.06671    |            |       |  0.08

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:      695716.0 ave      695716 max      695716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695716
Ave neighs/atom = 86.964500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.943339898474, Press = 3.6664319498771
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) = 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 
   46000   -58313.911   -58313.911   -58636.386   -58636.386     311.8853     311.8853    45574.858    45574.858    352.81779    352.81779 
   47000   -58310.387   -58310.387   -58631.959   -58631.959     311.0129     311.0129    45582.277    45582.277   -70.527666   -70.527666 
Loop time of 82.4323 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.048 ns/day, 22.898 hours/ns, 12.131 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    | 81.75      | 81.75      | 81.75      |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070314   | 0.070314   | 0.070314   |   0.0 |  0.09
Output  | 0.00012017 | 0.00012017 | 0.00012017 |   0.0 |  0.00
Modify  | 0.54582    | 0.54582    | 0.54582    |   0.0 |  0.66
Other   |            | 0.0664     |            |       |  0.08

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:      695804.0 ave      695804 max      695804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695804
Ave neighs/atom = 86.975500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.932853306927, Press = -0.284884620393815
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) = 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 
   47000   -58310.387   -58310.387   -58631.959   -58631.959     311.0129     311.0129    45582.277    45582.277   -70.527666   -70.527666 
   48000   -58312.096   -58312.096   -58635.414   -58635.414     312.7013     312.7013    45572.482    45572.482    661.92548    661.92548 
Loop time of 82.5403 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.047 ns/day, 22.928 hours/ns, 12.115 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    | 81.857     | 81.857     | 81.857     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070462   | 0.070462   | 0.070462   |   0.0 |  0.09
Output  | 0.00012246 | 0.00012246 | 0.00012246 |   0.0 |  0.00
Modify  | 0.54596    | 0.54596    | 0.54596    |   0.0 |  0.66
Other   |            | 0.06663    |            |       |  0.08

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:      695732.0 ave      695732 max      695732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695732
Ave neighs/atom = 86.966500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.9110190289, Press = 2.68090158984694
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) = 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 
   48000   -58312.096   -58312.096   -58635.414   -58635.414     312.7013     312.7013    45572.482    45572.482    661.92548    661.92548 
   49000   -58305.912   -58305.912   -58630.215   -58630.215    313.65357    313.65357    45589.784    45589.784   -714.57712   -714.57712 
Loop time of 82.6684 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.045 ns/day, 22.963 hours/ns, 12.097 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    | 81.986     | 81.986     | 81.986     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070221   | 0.070221   | 0.070221   |   0.0 |  0.08
Output  | 0.00012132 | 0.00012132 | 0.00012132 |   0.0 |  0.00
Modify  | 0.54585    | 0.54585    | 0.54585    |   0.0 |  0.66
Other   |            | 0.06635    |            |       |  0.08

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:      695434.0 ave      695434 max      695434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695434
Ave neighs/atom = 86.929250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.94277500598, Press = -0.228642598967418
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) = 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 
   49000   -58305.912   -58305.912   -58630.215   -58630.215    313.65357    313.65357    45589.784    45589.784   -714.57712   -714.57712 
   50000   -58304.638   -58304.638   -58629.203   -58629.203    313.90748    313.90748    45566.124    45566.124    1408.8097    1408.8097 
Loop time of 82.3312 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.049 ns/day, 22.870 hours/ns, 12.146 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    | 81.649     | 81.649     | 81.649     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070098   | 0.070098   | 0.070098   |   0.0 |  0.09
Output  | 0.00012026 | 0.00012026 | 0.00012026 |   0.0 |  0.00
Modify  | 0.54577    | 0.54577    | 0.54577    |   0.0 |  0.66
Other   |            | 0.06649    |            |       |  0.08

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:      695600.0 ave      695600 max      695600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695600
Ave neighs/atom = 86.950000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.955925718606, Press = 3.11395265737141
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) = 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 
   50000   -58304.638   -58304.638   -58629.203   -58629.203    313.90748    313.90748    45566.124    45566.124    1408.8097    1408.8097 
   51000    -58309.92    -58309.92   -58632.617   -58632.617    312.10025    312.10025    45607.826    45607.826   -2660.1615   -2660.1615 
Loop time of 82.5382 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.047 ns/day, 22.927 hours/ns, 12.116 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    | 81.856     | 81.856     | 81.856     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070092   | 0.070092   | 0.070092   |   0.0 |  0.08
Output  | 0.00011921 | 0.00011921 | 0.00011921 |   0.0 |  0.00
Modify  | 0.54572    | 0.54572    | 0.54572    |   0.0 |  0.66
Other   |            | 0.0664     |            |       |  0.08

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:      695950.0 ave      695950 max      695950 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695950
Ave neighs/atom = 86.993750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.958366281046, Press = -1.47252376028927
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) = 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 
   51000    -58309.92    -58309.92   -58632.617   -58632.617    312.10025    312.10025    45607.826    45607.826   -2660.1615   -2660.1615 
   52000   -58309.948   -58309.948   -58635.716   -58635.716    315.07012    315.07012    45562.149    45562.149    1505.3375    1505.3375 
Loop time of 82.3011 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.050 ns/day, 22.861 hours/ns, 12.151 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    | 81.619     | 81.619     | 81.619     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070145   | 0.070145   | 0.070145   |   0.0 |  0.09
Output  | 0.00011998 | 0.00011998 | 0.00011998 |   0.0 |  0.00
Modify  | 0.54546    | 0.54546    | 0.54546    |   0.0 |  0.66
Other   |            | 0.06638    |            |       |  0.08

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:      695434.0 ave      695434 max      695434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695434
Ave neighs/atom = 86.929250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.976473671808, Press = 2.37529163601287
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) = 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 
   52000   -58309.948   -58309.948   -58635.716   -58635.716    315.07012    315.07012    45562.149    45562.149    1505.3375    1505.3375 
   53000   -58300.195   -58300.195   -58633.387   -58633.387    322.25057    322.25057    45596.556    45596.556   -1324.7506   -1324.7506 
Loop time of 82.5016 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.047 ns/day, 22.917 hours/ns, 12.121 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    | 81.819     | 81.819     | 81.819     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070291   | 0.070291   | 0.070291   |   0.0 |  0.09
Output  | 0.00011709 | 0.00011709 | 0.00011709 |   0.0 |  0.00
Modify  | 0.54578    | 0.54578    | 0.54578    |   0.0 |  0.66
Other   |            | 0.06669    |            |       |  0.08

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:      695780.0 ave      695780 max      695780 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695780
Ave neighs/atom = 86.972500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.996855753121, Press = 0.401244099804097
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) = 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 
   53000   -58300.195   -58300.195   -58633.387   -58633.387    322.25057    322.25057    45596.556    45596.556   -1324.7506   -1324.7506 
   54000   -58312.824   -58312.824   -58636.629   -58636.629    313.17142    313.17142    45565.667    45565.667    1082.4264    1082.4264 
Loop time of 82.486 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.047 ns/day, 22.913 hours/ns, 12.123 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    | 81.804     | 81.804     | 81.804     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070342   | 0.070342   | 0.070342   |   0.0 |  0.09
Output  | 0.00012015 | 0.00012015 | 0.00012015 |   0.0 |  0.00
Modify  | 0.54547    | 0.54547    | 0.54547    |   0.0 |  0.66
Other   |            | 0.06634    |            |       |  0.08

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:      695490.0 ave      695490 max      695490 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695490
Ave neighs/atom = 86.936250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.016171706491, Press = 1.87306373718214
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) = 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 
   54000   -58312.824   -58312.824   -58636.629   -58636.629    313.17142    313.17142    45565.667    45565.667    1082.4264    1082.4264 
   55000   -58304.274   -58304.274   -58630.864   -58630.864    315.86543    315.86543    45600.508    45600.508   -1821.5127   -1821.5127 
Loop time of 82.3855 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.049 ns/day, 22.885 hours/ns, 12.138 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    | 81.703     | 81.703     | 81.703     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070092   | 0.070092   | 0.070092   |   0.0 |  0.09
Output  | 0.0001244  | 0.0001244  | 0.0001244  |   0.0 |  0.00
Modify  | 0.54548    | 0.54548    | 0.54548    |   0.0 |  0.66
Other   |            | 0.06648    |            |       |  0.08

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:      695576.0 ave      695576 max      695576 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695576
Ave neighs/atom = 86.947000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
45579.3498286324

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0