# 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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   -58619.653   -58619.653   -58964.114   -58964.114       333.15       333.15     45332.28     45332.28    8116.2584    8116.2584 
    1000   -58242.969   -58242.969   -58597.221   -58597.221    342.61919    342.61919    45615.455    45615.455   -766.25648   -766.25648 
Loop time of 88.1897 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.980 ns/day, 24.497 hours/ns, 11.339 timesteps/s
98.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 87.46      | 87.46      | 87.46      |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073589   | 0.073589   | 0.073589   |   0.0 |  0.08
Output  | 0.0003681  | 0.0003681  | 0.0003681  |   0.0 |  0.00
Modify  | 0.57755    | 0.57755    | 0.57755    |   0.0 |  0.65
Other   |            | 0.0779     |            |       |  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:      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   -58242.969   -58242.969   -58597.221   -58597.221    342.61919    342.61919    45615.455    45615.455   -766.25648   -766.25648 
    2000   -58278.471   -58278.471   -58610.665   -58610.665    321.28637    321.28637    45611.064    45611.064   -1680.8004   -1680.8004 
Loop time of 92.8505 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.931 ns/day, 25.792 hours/ns, 10.770 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    | 92.085     | 92.085     | 92.085     |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076509   | 0.076509   | 0.076509   |   0.0 |  0.08
Output  | 0.00019237 | 0.00019237 | 0.00019237 |   0.0 |  0.00
Modify  | 0.60366    | 0.60366    | 0.60366    |   0.0 |  0.65
Other   |            | 0.0848     |            |       |  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:      696154.0 ave      696154 max      696154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696154
Ave neighs/atom = 87.019250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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   -58278.471   -58278.471   -58610.665   -58610.665    321.28637    321.28637    45611.064    45611.064   -1680.8004   -1680.8004 
    3000    -58263.55    -58263.55   -58606.707   -58606.707    331.88859    331.88859    45585.333    45585.333    1050.6281    1050.6281 
Loop time of 95.4565 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.905 ns/day, 26.516 hours/ns, 10.476 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    | 94.664     | 94.664     | 94.664     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077883   | 0.077883   | 0.077883   |   0.0 |  0.08
Output  | 0.00020044 | 0.00020044 | 0.00020044 |   0.0 |  0.00
Modify  | 0.6246     | 0.6246     | 0.6246     |   0.0 |  0.65
Other   |            | 0.0894     |            |       |  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:      695946.0 ave      695946 max      695946 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695946
Ave neighs/atom = 86.993250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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    -58263.55    -58263.55   -58606.707   -58606.707    331.88859    331.88859    45585.333    45585.333    1050.6281    1050.6281 
    4000    -58266.84    -58266.84   -58611.005   -58611.005    332.86337    332.86337    45586.741    45586.741    1137.4041    1137.4041 
Loop time of 95.1353 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.908 ns/day, 26.426 hours/ns, 10.511 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    | 94.349     | 94.349     | 94.349     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077861   | 0.077861   | 0.077861   |   0.0 |  0.08
Output  | 0.00017439 | 0.00017439 | 0.00017439 |   0.0 |  0.00
Modify  | 0.62021    | 0.62021    | 0.62021    |   0.0 |  0.65
Other   |            | 0.08822    |            |       |  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:      696700.0 ave      696700 max      696700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696700
Ave neighs/atom = 87.087500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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    -58266.84    -58266.84   -58611.005   -58611.005    332.86337    332.86337    45586.741    45586.741    1137.4041    1137.4041 
    5000   -58272.196   -58272.196   -58610.955   -58610.955    327.63517    327.63517     45618.11     45618.11   -2128.5696   -2128.5696 
Loop time of 98.916 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.873 ns/day, 27.477 hours/ns, 10.110 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    | 98.087     | 98.087     | 98.087     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.080777   | 0.080777   | 0.080777   |   0.0 |  0.08
Output  | 0.00013911 | 0.00013911 | 0.00013911 |   0.0 |  0.00
Modify  | 0.65206    | 0.65206    | 0.65206    |   0.0 |  0.66
Other   |            | 0.09598    |            |       |  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:      696092.0 ave      696092 max      696092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696092
Ave neighs/atom = 87.011500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.421091162203, Press = 606.522764586307
next a
jump SELF top
variable a loop 2000
run 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   -58272.196   -58272.196   -58610.955   -58610.955    327.63517    327.63517     45618.11     45618.11   -2128.5696   -2128.5696 
    6000   -58261.537   -58261.537   -58615.989   -58615.989    342.81368    342.81368    45600.785    45600.785   -555.13974   -555.13974 
Loop time of 87.4147 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.988 ns/day, 24.282 hours/ns, 11.440 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    | 86.677     | 86.677     | 86.677     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074037   | 0.074037   | 0.074037   |   0.0 |  0.08
Output  | 0.00014696 | 0.00014696 | 0.00014696 |   0.0 |  0.00
Modify  | 0.58273    | 0.58273    | 0.58273    |   0.0 |  0.67
Other   |            | 0.08098    |            |       |  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:      695992.0 ave      695992 max      695992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695992
Ave neighs/atom = 86.999000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.705119712495, Press = -55.8997821145726
next a
jump SELF top
variable a loop 2000
run 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   -58261.537   -58261.537   -58615.989   -58615.989    342.81368    342.81368    45600.785    45600.785   -555.13974   -555.13974 
    7000   -58273.765   -58273.765   -58609.193   -58609.193    324.41371    324.41371    45550.317    45550.317    4057.6968    4057.6968 
Loop time of 88.8924 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.972 ns/day, 24.692 hours/ns, 11.250 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    | 88.141     | 88.141     | 88.141     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074586   | 0.074586   | 0.074586   |   0.0 |  0.08
Output  | 0.00022883 | 0.00022883 | 0.00022883 |   0.0 |  0.00
Modify  | 0.59368    | 0.59368    | 0.59368    |   0.0 |  0.67
Other   |            | 0.08249    |            |       |  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:      695956.0 ave      695956 max      695956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695956
Ave neighs/atom = 86.994500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.960780269534, Press = 37.1503972567561
next a
jump SELF top
variable a loop 2000
run 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   -58273.765   -58273.765   -58609.193   -58609.193    324.41371    324.41371    45550.317    45550.317    4057.6968    4057.6968 
    8000   -58262.992   -58262.992   -58607.532   -58607.532    333.22681    333.22681    45604.163    45604.163   -667.52971   -667.52971 
Loop time of 94.3483 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.916 ns/day, 26.208 hours/ns, 10.599 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    | 93.541     | 93.541     | 93.541     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.077641   | 0.077641   | 0.077641   |   0.0 |  0.08
Output  | 0.00014117 | 0.00014117 | 0.00014117 |   0.0 |  0.00
Modify  | 0.63622    | 0.63622    | 0.63622    |   0.0 |  0.67
Other   |            | 0.09301    |            |       |  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:      696912.0 ave      696912 max      696912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696912
Ave neighs/atom = 87.114000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.09697648578, Press = 29.5618153793188
next a
jump SELF top
variable a loop 2000
run 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   -58262.992   -58262.992   -58607.532   -58607.532    333.22681    333.22681    45604.163    45604.163   -667.52971   -667.52971 
    9000   -58269.835   -58269.835   -58613.873   -58613.873    332.74105    332.74105    45603.272    45603.272   -731.55182   -731.55182 
Loop time of 91.4814 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.944 ns/day, 25.411 hours/ns, 10.931 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    | 90.703     | 90.703     | 90.703     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.076676   | 0.076676   | 0.076676   |   0.0 |  0.08
Output  | 0.0001335  | 0.0001335  | 0.0001335  |   0.0 |  0.00
Modify  | 0.61425    | 0.61425    | 0.61425    |   0.0 |  0.67
Other   |            | 0.0877     |            |       |  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:      695824.0 ave      695824 max      695824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695824
Ave neighs/atom = 86.978000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.004887732378, Press = 9.35461280533382
next a
jump SELF top
variable a loop 2000
run 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   -58269.835   -58269.835   -58613.873   -58613.873    332.74105    332.74105    45603.272    45603.272   -731.55182   -731.55182 
   10000   -58270.573   -58270.573    -58608.06    -58608.06    326.40503    326.40503    45587.816    45587.816    698.28175    698.28175 
Loop time of 88.1349 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.980 ns/day, 24.482 hours/ns, 11.346 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    | 87.387     | 87.387     | 87.387     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07387    | 0.07387    | 0.07387    |   0.0 |  0.08
Output  | 0.00013361 | 0.00013361 | 0.00013361 |   0.0 |  0.00
Modify  | 0.58979    | 0.58979    | 0.58979    |   0.0 |  0.67
Other   |            | 0.08357    |            |       |  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:      695914.0 ave      695914 max      695914 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695914
Ave neighs/atom = 86.989250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.112966417466, Press = 6.45117585955951
next a
jump SELF top
variable a loop 2000
run 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   -58270.573   -58270.573    -58608.06    -58608.06    326.40503    326.40503    45587.816    45587.816    698.28175    698.28175 
   11000   -58262.593   -58262.593   -58609.581   -58609.581    335.59338    335.59338    45586.853    45586.853    1038.8143    1038.8143 
Loop time of 84.3478 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.024 ns/day, 23.430 hours/ns, 11.856 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    | 83.64      | 83.64      | 83.64      |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071287   | 0.071287   | 0.071287   |   0.0 |  0.08
Output  | 0.00013359 | 0.00013359 | 0.00013359 |   0.0 |  0.00
Modify  | 0.55915    | 0.55915    | 0.55915    |   0.0 |  0.66
Other   |            | 0.0774     |            |       |  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:      696206.0 ave      696206 max      696206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696206
Ave neighs/atom = 87.025750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.005854165758, Press = 12.9347664119796
next a
jump SELF top
variable a loop 2000
run 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   -58262.593   -58262.593   -58609.581   -58609.581    335.59338    335.59338    45586.853    45586.853    1038.8143    1038.8143 
   12000   -58271.615   -58271.615   -58609.329   -58609.329     326.6241     326.6241     45623.04     45623.04   -2412.2954   -2412.2954 
Loop time of 84.2406 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.026 ns/day, 23.400 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    | 83.53      | 83.53      | 83.53      |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071661   | 0.071661   | 0.071661   |   0.0 |  0.09
Output  | 0.00025736 | 0.00025736 | 0.00025736 |   0.0 |  0.00
Modify  | 0.56018    | 0.56018    | 0.56018    |   0.0 |  0.66
Other   |            | 0.07805    |            |       |  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:      696468.0 ave      696468 max      696468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696468
Ave neighs/atom = 87.058500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.964583810246, Press = 10.7325296281536
next a
jump SELF top
variable a loop 2000
run 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   -58271.615   -58271.615   -58609.329   -58609.329     326.6241     326.6241     45623.04     45623.04   -2412.2954   -2412.2954 
   13000   -58264.698   -58264.698   -58611.606   -58611.606    335.51599    335.51599    45605.239    45605.239   -719.62826   -719.62826 
Loop time of 84.3467 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.024 ns/day, 23.430 hours/ns, 11.856 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    | 83.62      | 83.62      | 83.62      |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072482   | 0.072482   | 0.072482   |   0.0 |  0.09
Output  | 0.00013229 | 0.00013229 | 0.00013229 |   0.0 |  0.00
Modify  | 0.57013    | 0.57013    | 0.57013    |   0.0 |  0.68
Other   |            | 0.08408    |            |       |  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:      695784.0 ave      695784 max      695784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695784
Ave neighs/atom = 86.973000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.843851695823, Press = -6.01922395661404
next a
jump SELF top
variable a loop 2000
run 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   -58264.698   -58264.698   -58611.606   -58611.606    335.51599    335.51599    45605.239    45605.239   -719.62826   -719.62826 
   14000   -58278.432   -58278.432   -58621.559   -58621.559    331.85945    331.85945    45553.332    45553.332    3377.5622    3377.5622 
Loop time of 84.1297 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.027 ns/day, 23.369 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    | 83.419     | 83.419     | 83.419     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.072101   | 0.072101   | 0.072101   |   0.0 |  0.09
Output  | 0.00014276 | 0.00014276 | 0.00014276 |   0.0 |  0.00
Modify  | 0.56052    | 0.56052    | 0.56052    |   0.0 |  0.67
Other   |            | 0.07793    |            |       |  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:      695908.0 ave      695908 max      695908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695908
Ave neighs/atom = 86.988500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.772509213009, Press = 6.20832785957854
next a
jump SELF top
variable a loop 2000
run 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   -58278.432   -58278.432   -58621.559   -58621.559    331.85945    331.85945    45553.332    45553.332    3377.5622    3377.5622 
   15000   -58269.523   -58269.523   -58612.143   -58612.143    331.36905    331.36905    45597.145    45597.145   -320.17076   -320.17076 
Loop time of 84.2324 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.026 ns/day, 23.398 hours/ns, 11.872 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    | 83.512     | 83.512     | 83.512     |   0.0 | 99.14
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071951   | 0.071951   | 0.071951   |   0.0 |  0.09
Output  | 0.00015355 | 0.00015355 | 0.00015355 |   0.0 |  0.00
Modify  | 0.56516    | 0.56516    | 0.56516    |   0.0 |  0.67
Other   |            | 0.08333    |            |       |  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:      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 = 332.75587220174, Press = 10.9155471666109
next a
jump SELF top
variable a loop 2000
run 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   -58269.523   -58269.523   -58612.143   -58612.143    331.36905    331.36905    45597.145    45597.145   -320.17076   -320.17076 
   16000   -58267.094   -58267.094   -58614.099   -58614.099    335.61061    335.61061    45611.983    45611.983   -1630.3785   -1630.3785 
Loop time of 84.1055 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.027 ns/day, 23.363 hours/ns, 11.890 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    | 83.391     | 83.391     | 83.391     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071783   | 0.071783   | 0.071783   |   0.0 |  0.09
Output  | 0.00013048 | 0.00013048 | 0.00013048 |   0.0 |  0.00
Modify  | 0.56247    | 0.56247    | 0.56247    |   0.0 |  0.67
Other   |            | 0.07979    |            |       |  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:      696370.0 ave      696370 max      696370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696370
Ave neighs/atom = 87.046250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.782218953689, Press = 2.58110916834678
next a
jump SELF top
variable a loop 2000
run 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   -58267.094   -58267.094   -58614.099   -58614.099    335.61061    335.61061    45611.983    45611.983   -1630.3785   -1630.3785 
   17000   -58274.841   -58274.841   -58613.667   -58613.667    327.70068    327.70068    45588.316    45588.316    495.76963    495.76963 
Loop time of 83.7152 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.032 ns/day, 23.254 hours/ns, 11.945 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    | 83.017     | 83.017     | 83.017     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070539   | 0.070539   | 0.070539   |   0.0 |  0.08
Output  | 0.00013792 | 0.00013792 | 0.00013792 |   0.0 |  0.00
Modify  | 0.55397    | 0.55397    | 0.55397    |   0.0 |  0.66
Other   |            | 0.07327    |            |       |  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:      695814.0 ave      695814 max      695814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695814
Ave neighs/atom = 86.976750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.774236390492, Press = 3.15103433446001
next a
jump SELF top
variable a loop 2000
run 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   -58274.841   -58274.841   -58613.667   -58613.667    327.70068    327.70068    45588.316    45588.316    495.76963    495.76963 
   18000   -58265.111   -58265.111   -58611.817   -58611.817    335.32139    335.32139    45592.695    45592.695    367.43101    367.43101 
Loop time of 83.7168 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.032 ns/day, 23.255 hours/ns, 11.945 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    | 83.023     | 83.023     | 83.023     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071174   | 0.071174   | 0.071174   |   0.0 |  0.09
Output  | 0.00013148 | 0.00013148 | 0.00013148 |   0.0 |  0.00
Modify  | 0.55056    | 0.55056    | 0.55056    |   0.0 |  0.66
Other   |            | 0.07223    |            |       |  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:      696102.0 ave      696102 max      696102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696102
Ave neighs/atom = 87.012750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.761941128412, Press = 4.7152415616383
next a
jump SELF top
variable a loop 2000
run 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   -58265.111   -58265.111   -58611.817   -58611.817    335.32139    335.32139    45592.695    45592.695    367.43101    367.43101 
   19000   -58270.347   -58270.347    -58610.41    -58610.41    328.89637    328.89637    45602.447    45602.447     -592.898     -592.898 
Loop time of 83.6908 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.032 ns/day, 23.247 hours/ns, 11.949 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    | 82.998     | 82.998     | 82.998     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07095    | 0.07095    | 0.07095    |   0.0 |  0.08
Output  | 0.00013004 | 0.00013004 | 0.00013004 |   0.0 |  0.00
Modify  | 0.55024    | 0.55024    | 0.55024    |   0.0 |  0.66
Other   |            | 0.07132    |            |       |  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:      696004.0 ave      696004 max      696004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696004
Ave neighs/atom = 87.000500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.769165296313, Press = 4.34168116201822
next a
jump SELF top
variable a loop 2000
run 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   -58270.347   -58270.347    -58610.41    -58610.41    328.89637    328.89637    45602.447    45602.447     -592.898     -592.898 
   20000    -58262.85    -58262.85   -58606.669   -58606.669    332.52894    332.52894     45609.66     45609.66   -1201.2854   -1201.2854 
Loop time of 83.512 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.035 ns/day, 23.198 hours/ns, 11.974 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    | 82.82      | 82.82      | 82.82      |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07072    | 0.07072    | 0.07072    |   0.0 |  0.08
Output  | 0.00013108 | 0.00013108 | 0.00013108 |   0.0 |  0.00
Modify  | 0.54925    | 0.54925    | 0.54925    |   0.0 |  0.66
Other   |            | 0.07209    |            |       |  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:      696094.0 ave      696094 max      696094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696094
Ave neighs/atom = 87.011750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.858533908147, Press = -0.391087238035881
next a
jump SELF top
variable a loop 2000
run 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    -58262.85    -58262.85   -58606.669   -58606.669    332.52894    332.52894     45609.66     45609.66   -1201.2854   -1201.2854 
   21000    -58267.45    -58267.45   -58612.902   -58612.902    334.10773    334.10773    45561.088    45561.088    3257.5428    3257.5428 
Loop time of 83.5873 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.034 ns/day, 23.219 hours/ns, 11.964 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    | 82.894     | 82.894     | 82.894     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070701   | 0.070701   | 0.070701   |   0.0 |  0.08
Output  | 0.00014296 | 0.00014296 | 0.00014296 |   0.0 |  0.00
Modify  | 0.55117    | 0.55117    | 0.55117    |   0.0 |  0.66
Other   |            | 0.07178    |            |       |  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:      696108.0 ave      696108 max      696108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696108
Ave neighs/atom = 87.013500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.894797356634, Press = 1.51685204787991
next a
jump SELF top
variable a loop 2000
run 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    -58267.45    -58267.45   -58612.902   -58612.902    334.10773    334.10773    45561.088    45561.088    3257.5428    3257.5428 
   22000   -58261.896   -58261.896   -58609.877   -58609.877    336.55379    336.55379    45590.427    45590.427     598.4283     598.4283 
Loop time of 83.5718 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.034 ns/day, 23.214 hours/ns, 11.966 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    | 82.872     | 82.872     | 82.872     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.071239   | 0.071239   | 0.071239   |   0.0 |  0.09
Output  | 0.00013357 | 0.00013357 | 0.00013357 |   0.0 |  0.00
Modify  | 0.5549     | 0.5549     | 0.5549     |   0.0 |  0.66
Other   |            | 0.07327    |            |       |  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:      696574.0 ave      696574 max      696574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696574
Ave neighs/atom = 87.071750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.019932188773, Press = 7.79369708743951
next a
jump SELF top
variable a loop 2000
run 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   -58261.896   -58261.896   -58609.877   -58609.877    336.55379    336.55379    45590.427    45590.427     598.4283     598.4283 
   23000    -58268.94    -58268.94   -58609.287   -58609.287    329.17133    329.17133    45624.562    45624.562   -2766.0852   -2766.0852 
Loop time of 83.3545 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.037 ns/day, 23.154 hours/ns, 11.997 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    | 82.665     | 82.665     | 82.665     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070509   | 0.070509   | 0.070509   |   0.0 |  0.08
Output  | 0.00013166 | 0.00013166 | 0.00013166 |   0.0 |  0.00
Modify  | 0.54798    | 0.54798    | 0.54798    |   0.0 |  0.66
Other   |            | 0.07077    |            |       |  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:      696098.0 ave      696098 max      696098 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696098
Ave neighs/atom = 87.012250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.077846944377, Press = 1.99233052727106
next a
jump SELF top
variable a loop 2000
run 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    -58268.94    -58268.94   -58609.287   -58609.287    329.17133    329.17133    45624.562    45624.562   -2766.0852   -2766.0852 
   24000   -58271.707   -58271.707   -58613.214   -58613.214    330.29313    330.29313    45588.462    45588.462    448.87243    448.87243 
Loop time of 83.2454 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.038 ns/day, 23.124 hours/ns, 12.013 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    | 82.557     | 82.557     | 82.557     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070282   | 0.070282   | 0.070282   |   0.0 |  0.08
Output  | 0.00013154 | 0.00013154 | 0.00013154 |   0.0 |  0.00
Modify  | 0.54738    | 0.54738    | 0.54738    |   0.0 |  0.66
Other   |            | 0.07062    |            |       |  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:      695896.0 ave      695896 max      695896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695896
Ave neighs/atom = 86.987000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.139891536226, Press = 0.623393404191163
next a
jump SELF top
variable a loop 2000
run 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   -58271.707   -58271.707   -58613.214   -58613.214    330.29313    330.29313    45588.462    45588.462    448.87243    448.87243 
   25000   -58263.978   -58263.978   -58610.882   -58610.882    335.51212    335.51212    45589.934    45589.934    590.83388    590.83388 
Loop time of 83.21 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.038 ns/day, 23.114 hours/ns, 12.018 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    | 82.521     | 82.521     | 82.521     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070313   | 0.070313   | 0.070313   |   0.0 |  0.08
Output  | 0.00013386 | 0.00013386 | 0.00013386 |   0.0 |  0.00
Modify  | 0.54739    | 0.54739    | 0.54739    |   0.0 |  0.66
Other   |            | 0.0708     |            |       |  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:      696246.0 ave      696246 max      696246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696246
Ave neighs/atom = 87.030750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.148410263692, Press = 2.71657507881857
next a
jump SELF top
variable a loop 2000
run 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   -58263.978   -58263.978   -58610.882   -58610.882    335.51212    335.51212    45589.934    45589.934    590.83388    590.83388 
   26000   -58264.676   -58264.676   -58612.465   -58612.465    336.36903    336.36903    45603.755    45603.755    -747.4522    -747.4522 
Loop time of 83.4773 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.035 ns/day, 23.188 hours/ns, 11.979 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    | 82.788     | 82.788     | 82.788     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070677   | 0.070677   | 0.070677   |   0.0 |  0.08
Output  | 0.00013268 | 0.00013268 | 0.00013268 |   0.0 |  0.00
Modify  | 0.54767    | 0.54767    | 0.54767    |   0.0 |  0.66
Other   |            | 0.07069    |            |       |  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:      696376.0 ave      696376 max      696376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696376
Ave neighs/atom = 87.047000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.142074999545, Press = 2.78114734552307
next a
jump SELF top
variable a loop 2000
run 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   -58264.676   -58264.676   -58612.465   -58612.465    336.36903    336.36903    45603.755    45603.755    -747.4522    -747.4522 
   27000   -58268.354   -58268.354   -58611.158   -58611.158    331.54748    331.54748    45605.288    45605.288   -887.25957   -887.25957 
Loop time of 83.2677 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.038 ns/day, 23.130 hours/ns, 12.009 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    | 82.58      | 82.58      | 82.58      |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070116   | 0.070116   | 0.070116   |   0.0 |  0.08
Output  | 0.00013354 | 0.00013354 | 0.00013354 |   0.0 |  0.00
Modify  | 0.54707    | 0.54707    | 0.54707    |   0.0 |  0.66
Other   |            | 0.07055    |            |       |  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:      695962.0 ave      695962 max      695962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695962
Ave neighs/atom = 86.995250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.220384643063, Press = 0.287725193507696
next a
jump SELF top
variable a loop 2000
run 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   -58268.354   -58268.354   -58611.158   -58611.158    331.54748    331.54748    45605.288    45605.288   -887.25957   -887.25957 
   28000   -58259.428   -58259.428    -58609.79    -58609.79    338.85648    338.85648    45562.922    45562.922    3139.4258    3139.4258 
Loop time of 83.3577 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.036 ns/day, 23.155 hours/ns, 11.996 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    | 82.67      | 82.67      | 82.67      |   0.0 | 99.18
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07005    | 0.07005    | 0.07005    |   0.0 |  0.08
Output  | 0.00013117 | 0.00013117 | 0.00013117 |   0.0 |  0.00
Modify  | 0.54665    | 0.54665    | 0.54665    |   0.0 |  0.66
Other   |            | 0.07071    |            |       |  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:      696096.0 ave      696096 max      696096 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696096
Ave neighs/atom = 87.012000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.232391296814, Press = 0.864638674014057
next a
jump SELF top
variable a loop 2000
run 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   -58259.428   -58259.428    -58609.79    -58609.79    338.85648    338.85648    45562.922    45562.922    3139.4258    3139.4258 
   29000   -58272.032   -58272.032   -58618.966   -58618.966    335.54237    335.54237    45586.825    45586.825    380.52394    380.52394 
Loop time of 83.3878 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    | 82.697     | 82.697     | 82.697     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07013    | 0.07013    | 0.07013    |   0.0 |  0.08
Output  | 0.00013142 | 0.00013142 | 0.00013142 |   0.0 |  0.00
Modify  | 0.54903    | 0.54903    | 0.54903    |   0.0 |  0.66
Other   |            | 0.07144    |            |       |  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:      696656.0 ave      696656 max      696656 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 696656
Ave neighs/atom = 87.082000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.290236977509, Press = 5.55876268180517
next a
jump SELF top
variable a loop 2000
run 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   -58272.032   -58272.032   -58618.966   -58618.966    335.54237    335.54237    45586.825    45586.825    380.52394    380.52394 
   30000   -58265.272   -58265.272   -58612.427   -58612.427      335.755      335.755    45627.229    45627.229   -2928.5132   -2928.5132 
Loop time of 83.3606 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.036 ns/day, 23.156 hours/ns, 11.996 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    | 82.671     | 82.671     | 82.671     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.07059    | 0.07059    | 0.07059    |   0.0 |  0.08
Output  | 0.00013849 | 0.00013849 | 0.00013849 |   0.0 |  0.00
Modify  | 0.54787    | 0.54787    | 0.54787    |   0.0 |  0.66
Other   |            | 0.0709     |            |       |  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:      695954.0 ave      695954 max      695954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695954
Ave neighs/atom = 86.994250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.285626407244, Press = 1.24312744736366
next a
jump SELF top
variable a loop 2000
run 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   -58265.272   -58265.272   -58612.427   -58612.427      335.755      335.755    45627.229    45627.229   -2928.5132   -2928.5132 
   31000   -58268.376   -58268.376   -58611.654   -58611.654    332.00576    332.00576    45589.685    45589.685    459.19777    459.19777 
Loop time of 83.2865 on 1 procs for 1000 steps with 8000 atoms

Performance: 1.037 ns/day, 23.135 hours/ns, 12.007 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    | 82.597     | 82.597     | 82.597     |   0.0 | 99.17
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.070842   | 0.070842   | 0.070842   |   0.0 |  0.09
Output  | 0.00013258 | 0.00013258 | 0.00013258 |   0.0 |  0.00
Modify  | 0.54765    | 0.54765    | 0.54765    |   0.0 |  0.66
Other   |            | 0.07067    |            |       |  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:      695662.0 ave      695662 max      695662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 695662
Ave neighs/atom = 86.957750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
45595.2283100626

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0