# 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 3.5564776659011836*${_u_distance}
variable latticeconst_converted equal 3.5564776659011836*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55647766590118
Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777
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 (35.564777 35.564777 35.564777)
  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 (35.564777 35.564777 35.564777)
  create_atoms CPU = 0.010 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 MEAM_LAMMPS_LeeLee_2005_C__MO_996970420049_000
pair_coeff * * C
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 44984.2265010191    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*1*${_u_distance})
variable      V0_metal equal 44984.2265010191/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2265010191*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2265010191 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_996970420049_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.652 | 8.652 | 8.652 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58615.539   -58615.539       -58960       -58960       333.15       333.15    44984.227    44984.227    8178.9813    8178.9813 
    1000   -58240.634   -58240.634   -58588.032   -58588.032    335.98986    335.98986    45367.729    45367.729   -2906.6452   -2906.6452 
Loop time of 170.22 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.508 ns/day, 47.283 hours/ns, 5.875 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 168.43     | 168.43     | 168.43     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25071    | 0.25071    | 0.25071    |   0.0 |  0.15
Output  | 0.00026949 | 0.00026949 | 0.00026949 |   0.0 |  0.00
Modify  | 1.3673     | 1.3673     | 1.3673     |   0.0 |  0.80
Other   |            | 0.1664     |            |       |  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:      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 = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58240.634   -58240.634   -58588.032   -58588.032    335.98986    335.98986    45367.729    45367.729   -2906.6452   -2906.6452 
    2000   -58276.244   -58276.244   -58612.185   -58612.185    324.91023    324.91023    45311.937    45311.937    534.92223    534.92223 
Loop time of 164.294 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.526 ns/day, 45.637 hours/ns, 6.087 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    | 162.6      | 162.6      | 162.6      |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24056    | 0.24056    | 0.24056    |   0.0 |  0.15
Output  | 0.00026118 | 0.00026118 | 0.00026118 |   0.0 |  0.00
Modify  | 1.2892     | 1.2892     | 1.2892     |   0.0 |  0.78
Other   |            | 0.1621     |            |       |  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:      687286.0 ave      687286 max      687286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687286
Ave neighs/atom = 85.910750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58276.244   -58276.244   -58612.185   -58612.185    324.91023    324.91023    45311.937    45311.937    534.92223    534.92223 
    3000   -58261.263   -58261.263   -58607.001   -58607.001    334.38452    334.38452    45318.348    45318.348     541.6037     541.6037 
Loop time of 165.925 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.521 ns/day, 46.090 hours/ns, 6.027 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    | 164.21     | 164.21     | 164.21     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2434     | 0.2434     | 0.2434     |   0.0 |  0.15
Output  | 0.0003137  | 0.0003137  | 0.0003137  |   0.0 |  0.00
Modify  | 1.3083     | 1.3083     | 1.3083     |   0.0 |  0.79
Other   |            | 0.1633     |            |       |  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:      687532.0 ave      687532 max      687532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687532
Ave neighs/atom = 85.941500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58261.263   -58261.263   -58607.001   -58607.001    334.38452    334.38452    45318.348    45318.348     541.6037     541.6037 
    4000   -58264.441   -58264.441   -58609.873   -58609.873    334.08979    334.08979    45332.215    45332.215   -888.71671   -888.71671 
Loop time of 164.41 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.526 ns/day, 45.669 hours/ns, 6.082 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    | 162.72     | 162.72     | 162.72     |   0.0 | 98.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24035    | 0.24035    | 0.24035    |   0.0 |  0.15
Output  | 0.00026445 | 0.00026445 | 0.00026445 |   0.0 |  0.00
Modify  | 1.2876     | 1.2876     | 1.2876     |   0.0 |  0.78
Other   |            | 0.162      |            |       |  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:      687520.0 ave      687520 max      687520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687520
Ave neighs/atom = 85.940000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58264.441   -58264.441   -58609.873   -58609.873    334.08979    334.08979    45332.215    45332.215   -888.71671   -888.71671 
    5000   -58269.842   -58269.842   -58606.455   -58606.455    325.55965    325.55965    45299.415    45299.415    2190.7133    2190.7133 
Loop time of 176.261 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.490 ns/day, 48.961 hours/ns, 5.673 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 174.41     | 174.41     | 174.41     |   0.0 | 98.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26106    | 0.26106    | 0.26106    |   0.0 |  0.15
Output  | 0.00023494 | 0.00023494 | 0.00023494 |   0.0 |  0.00
Modify  | 1.4199     | 1.4199     | 1.4199     |   0.0 |  0.81
Other   |            | 0.171      |            |       |  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:      687564.0 ave      687564 max      687564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687564
Ave neighs/atom = 85.945500
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 = 332.327057783211, Press = -479.942430085158
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58269.842   -58269.842   -58606.455   -58606.455    325.55965    325.55965    45299.415    45299.415    2190.7133    2190.7133 
    6000   -58259.022   -58259.022   -58605.632   -58605.632     335.2283     335.2283    45349.425    45349.425   -2325.0692   -2325.0692 
Loop time of 172.863 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.500 ns/day, 48.017 hours/ns, 5.785 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 170.96     | 170.96     | 170.96     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26026    | 0.26026    | 0.26026    |   0.0 |  0.15
Output  | 0.00023271 | 0.00023271 | 0.00023271 |   0.0 |  0.00
Modify  | 1.4721     | 1.4721     | 1.4721     |   0.0 |  0.85
Other   |            | 0.1744     |            |       |  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:      687534.0 ave      687534 max      687534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687534
Ave neighs/atom = 85.941750
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 = 332.727259352999, Press = 38.6711189367058
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58259.022   -58259.022   -58605.632   -58605.632     335.2283     335.2283    45349.425    45349.425   -2325.0692   -2325.0692 
    7000   -58271.616   -58271.616   -58615.125   -58615.125    332.22867    332.22867    45325.297    45325.297    -755.1286    -755.1286 
Loop time of 187.606 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.461 ns/day, 52.113 hours/ns, 5.330 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 185.44     | 185.44     | 185.44     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28464    | 0.28464    | 0.28464    |   0.0 |  0.15
Output  | 0.00030861 | 0.00030861 | 0.00030861 |   0.0 |  0.00
Modify  | 1.6969     | 1.6969     | 1.6969     |   0.0 |  0.90
Other   |            | 0.1872     |            |       |  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:      687502.0 ave      687502 max      687502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687502
Ave neighs/atom = 85.937750
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 = 332.958605261106, Press = -70.2984393771491
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58271.616   -58271.616   -58615.125   -58615.125    332.22867    332.22867    45325.297    45325.297    -755.1286    -755.1286 
    8000   -58260.677   -58260.677   -58608.289   -58608.289    336.19781    336.19781    45304.331    45304.331    1835.3441    1835.3441 
Loop time of 198.295 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.436 ns/day, 55.082 hours/ns, 5.043 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 196.09     | 196.09     | 196.09     |   0.0 | 98.89
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29274    | 0.29274    | 0.29274    |   0.0 |  0.15
Output  | 0.0003131  | 0.0003131  | 0.0003131  |   0.0 |  0.00
Modify  | 1.7242     | 1.7242     | 1.7242     |   0.0 |  0.87
Other   |            | 0.1875     |            |       |  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:      687514.0 ave      687514 max      687514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687514
Ave neighs/atom = 85.939250
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 = 333.100580923804, Press = 2.94374247864909
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58260.677   -58260.677   -58608.289   -58608.289    336.19781    336.19781    45304.331    45304.331    1835.3441    1835.3441 
    9000   -58267.311   -58267.311    -58613.35    -58613.35    334.67686    334.67686    45335.778    45335.778   -1649.4709   -1649.4709 
Loop time of 182.508 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.473 ns/day, 50.697 hours/ns, 5.479 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    | 180.54     | 180.54     | 180.54     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26845    | 0.26845    | 0.26845    |   0.0 |  0.15
Output  | 0.00032108 | 0.00032108 | 0.00032108 |   0.0 |  0.00
Modify  | 1.5168     | 1.5168     | 1.5168     |   0.0 |  0.83
Other   |            | 0.1771     |            |       |  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:      687572.0 ave      687572 max      687572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687572
Ave neighs/atom = 85.946500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.004541429805, Press = -9.33267094570365
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58267.311   -58267.311    -58613.35    -58613.35    334.67686    334.67686    45335.778    45335.778   -1649.4709   -1649.4709 
   10000   -58268.189   -58268.189   -58609.089   -58609.089    329.70543    329.70543     45313.44     45313.44    772.40121    772.40121 
Loop time of 175.68 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.492 ns/day, 48.800 hours/ns, 5.692 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    | 173.81     | 173.81     | 173.81     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2625     | 0.2625     | 0.2625     |   0.0 |  0.15
Output  | 0.00023563 | 0.00023563 | 0.00023563 |   0.0 |  0.00
Modify  | 1.4376     | 1.4376     | 1.4376     |   0.0 |  0.82
Other   |            | 0.1709     |            |       |  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:      687528.0 ave      687528 max      687528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687528
Ave neighs/atom = 85.941000
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 = 333.11424374236, Press = -11.0885966723443
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58268.189   -58268.189   -58609.089   -58609.089    329.70543    329.70543     45313.44     45313.44    772.40121    772.40121 
   11000   -58258.609   -58258.609   -58606.759   -58606.759    336.71829    336.71829    45324.824    45324.824   -107.34133   -107.34133 
Loop time of 185.463 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.466 ns/day, 51.518 hours/ns, 5.392 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 183.44     | 183.44     | 183.44     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27378    | 0.27378    | 0.27378    |   0.0 |  0.15
Output  | 0.00023456 | 0.00023456 | 0.00023456 |   0.0 |  0.00
Modify  | 1.5643     | 1.5643     | 1.5643     |   0.0 |  0.84
Other   |            | 0.1823     |            |       |  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:      687522.0 ave      687522 max      687522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687522
Ave neighs/atom = 85.940250
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 = 333.138376847129, Press = -0.373008991881709
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58258.609   -58258.609   -58606.759   -58606.759    336.71829    336.71829    45324.824    45324.824   -107.34133   -107.34133 
   12000   -58267.492   -58267.492   -58609.964   -58609.964    331.22611    331.22611    45353.584    45353.584   -3130.0444   -3130.0444 
Loop time of 184.151 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.469 ns/day, 51.153 hours/ns, 5.430 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    | 182.13     | 182.13     | 182.13     |   0.0 | 98.90
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27493    | 0.27493    | 0.27493    |   0.0 |  0.15
Output  | 0.00031825 | 0.00031825 | 0.00031825 |   0.0 |  0.00
Modify  | 1.5636     | 1.5636     | 1.5636     |   0.0 |  0.85
Other   |            | 0.1809     |            |       |  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:      687506.0 ave      687506 max      687506 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687506
Ave neighs/atom = 85.938250
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 = 333.298366166501, Press = -16.3328203977564
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58267.492   -58267.492   -58609.964   -58609.964    331.22611    331.22611    45353.584    45353.584   -3130.0444   -3130.0444 
   13000   -58258.071   -58258.071   -58606.551   -58606.551    337.03694    337.03694    45282.416    45282.416    4137.2879    4137.2879 
Loop time of 197.054 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.438 ns/day, 54.737 hours/ns, 5.075 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    | 194.92     | 194.92     | 194.92     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2839     | 0.2839     | 0.2839     |   0.0 |  0.14
Output  | 0.00042071 | 0.00042071 | 0.00042071 |   0.0 |  0.00
Modify  | 1.6649     | 1.6649     | 1.6649     |   0.0 |  0.84
Other   |            | 0.1888     |            |       |  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:      687466.0 ave      687466 max      687466 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687466
Ave neighs/atom = 85.933250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.437478479437, Press = -3.20932215872328
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58258.071   -58258.071   -58606.551   -58606.551    337.03694    337.03694    45282.416    45282.416    4137.2879    4137.2879 
   14000   -58260.823   -58260.823   -58608.552   -58608.552     336.3107     336.3107    45341.781    45341.781   -1798.6559   -1798.6559 
Loop time of 189.509 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.456 ns/day, 52.641 hours/ns, 5.277 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 187.48     | 187.48     | 187.48     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27502    | 0.27502    | 0.27502    |   0.0 |  0.15
Output  | 0.00023233 | 0.00023233 | 0.00023233 |   0.0 |  0.00
Modify  | 1.5734     | 1.5734     | 1.5734     |   0.0 |  0.83
Other   |            | 0.1815     |            |       |  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:      687482.0 ave      687482 max      687482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687482
Ave neighs/atom = 85.935250
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 = 333.416930413258, Press = -0.125097070206333
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58260.823   -58260.823   -58608.552   -58608.552     336.3107     336.3107    45341.781    45341.781   -1798.6559   -1798.6559 
   15000   -58273.979   -58273.979     -58613.5     -58613.5    328.37219    328.37219    45314.982    45314.982    225.77135    225.77135 
Loop time of 165.635 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.522 ns/day, 46.010 hours/ns, 6.037 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    | 163.88     | 163.88     | 163.88     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24917    | 0.24917    | 0.24917    |   0.0 |  0.15
Output  | 0.00051649 | 0.00051649 | 0.00051649 |   0.0 |  0.00
Modify  | 1.3388     | 1.3388     | 1.3388     |   0.0 |  0.81
Other   |            | 0.1623     |            |       |  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:      687452.0 ave      687452 max      687452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687452
Ave neighs/atom = 85.931500
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 = 333.272349577724, Press = -7.59757114424391
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58273.979   -58273.979     -58613.5     -58613.5    328.37219    328.37219    45314.982    45314.982    225.77135    225.77135 
   16000   -58265.739   -58265.739   -58611.742   -58611.742    334.64107    334.64107    45310.781    45310.781     994.1956     994.1956 
Loop time of 165.734 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.521 ns/day, 46.037 hours/ns, 6.034 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    | 163.98     | 163.98     | 163.98     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25421    | 0.25421    | 0.25421    |   0.0 |  0.15
Output  | 0.00023036 | 0.00023036 | 0.00023036 |   0.0 |  0.00
Modify  | 1.3406     | 1.3406     | 1.3406     |   0.0 |  0.81
Other   |            | 0.1621     |            |       |  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:      687504.0 ave      687504 max      687504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687504
Ave neighs/atom = 85.938000
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 = 333.206116897505, Press = -0.496985175265055
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58265.739   -58265.739   -58611.742   -58611.742    334.64107    334.64107    45310.781    45310.781     994.1956     994.1956 
   17000     -58261.1     -58261.1   -58609.572   -58609.572     337.0291     337.0291     45349.29     45349.29   -2637.1799   -2637.1799 
Loop time of 165.675 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.522 ns/day, 46.021 hours/ns, 6.036 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    | 163.92     | 163.92     | 163.92     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25113    | 0.25113    | 0.25113    |   0.0 |  0.15
Output  | 0.0002809  | 0.0002809  | 0.0002809  |   0.0 |  0.00
Modify  | 1.3405     | 1.3405     | 1.3405     |   0.0 |  0.81
Other   |            | 0.1622     |            |       |  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:      687522.0 ave      687522 max      687522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687522
Ave neighs/atom = 85.940250
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 = 333.081920482048, Press = -4.36075212940657
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000     -58261.1     -58261.1   -58609.572   -58609.572     337.0291     337.0291     45349.29     45349.29   -2637.1799   -2637.1799 
   18000   -58265.531   -58265.531   -58606.967   -58606.967    330.22419    330.22419    45278.627    45278.627     4208.265     4208.265 
Loop time of 165.65 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.522 ns/day, 46.014 hours/ns, 6.037 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    | 163.89     | 163.89     | 163.89     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25285    | 0.25285    | 0.25285    |   0.0 |  0.15
Output  | 0.00024158 | 0.00024158 | 0.00024158 |   0.0 |  0.00
Modify  | 1.3417     | 1.3417     | 1.3417     |   0.0 |  0.81
Other   |            | 0.1616     |            |       |  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:      687430.0 ave      687430 max      687430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687430
Ave neighs/atom = 85.928750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.10538351651, Press = -8.18825457384013
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58265.531   -58265.531   -58606.967   -58606.967    330.22419    330.22419    45278.627    45278.627     4208.265     4208.265 
   19000   -58266.458   -58266.458   -58607.643   -58607.643     329.9819     329.9819    45326.157    45326.157   -448.07343   -448.07343 
Loop time of 165.614 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.522 ns/day, 46.004 hours/ns, 6.038 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    | 163.86     | 163.86     | 163.86     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25346    | 0.25346    | 0.25346    |   0.0 |  0.15
Output  | 0.00024521 | 0.00024521 | 0.00024521 |   0.0 |  0.00
Modify  | 1.3413     | 1.3413     | 1.3413     |   0.0 |  0.81
Other   |            | 0.1616     |            |       |  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:      687532.0 ave      687532 max      687532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687532
Ave neighs/atom = 85.941500
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 = 333.222450179973, Press = 4.95153414298084
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58266.458   -58266.458   -58607.643   -58607.643     329.9819     329.9819    45326.157    45326.157   -448.07343   -448.07343 
   20000   -58262.348   -58262.348   -58609.916   -58609.916    336.15468    336.15468    45338.517    45338.517   -1618.5427   -1618.5427 
Loop time of 165.585 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.522 ns/day, 45.996 hours/ns, 6.039 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    | 163.83     | 163.83     | 163.83     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25214    | 0.25214    | 0.25214    |   0.0 |  0.15
Output  | 0.00026865 | 0.00026865 | 0.00026865 |   0.0 |  0.00
Modify  | 1.3396     | 1.3396     | 1.3396     |   0.0 |  0.81
Other   |            | 0.1613     |            |       |  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:      687536.0 ave      687536 max      687536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687536
Ave neighs/atom = 85.942000
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 = 333.276228732998, Press = -5.86768175169535
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58262.348   -58262.348   -58609.916   -58609.916    336.15468    336.15468    45338.517    45338.517   -1618.5427   -1618.5427 
   21000   -58270.773   -58270.773   -58610.565   -58610.565    328.63417    328.63417    45297.579    45297.579    2224.6458    2224.6458 
Loop time of 190.854 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.453 ns/day, 53.015 hours/ns, 5.240 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 188.79     | 188.79     | 188.79     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.27558    | 0.27558    | 0.27558    |   0.0 |  0.14
Output  | 0.00032725 | 0.00032725 | 0.00032725 |   0.0 |  0.00
Modify  | 1.6068     | 1.6068     | 1.6068     |   0.0 |  0.84
Other   |            | 0.1847     |            |       |  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:      687456.0 ave      687456 max      687456 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687456
Ave neighs/atom = 85.932000
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 = 333.304213718525, Press = -0.681597690351683
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58270.773   -58270.773   -58610.565   -58610.565    328.63417    328.63417    45297.579    45297.579    2224.6458    2224.6458 
   22000   -58264.342   -58264.342   -58609.393   -58609.393    333.72133    333.72133    45347.095    45347.095   -2402.4027   -2402.4027 
Loop time of 197.619 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.437 ns/day, 54.894 hours/ns, 5.060 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 195.46     | 195.46     | 195.46     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28864    | 0.28864    | 0.28864    |   0.0 |  0.15
Output  | 0.00033051 | 0.00033051 | 0.00033051 |   0.0 |  0.00
Modify  | 1.6764     | 1.6764     | 1.6764     |   0.0 |  0.85
Other   |            | 0.1903     |            |       |  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:      687528.0 ave      687528 max      687528 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687528
Ave neighs/atom = 85.941000
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 = 333.276764554004, Press = -1.35792936841736
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58264.342   -58264.342   -58609.393   -58609.393    333.72133    333.72133    45347.095    45347.095   -2402.4027   -2402.4027 
   23000    -58264.69    -58264.69   -58609.917   -58609.917    333.89065    333.89065    45307.415    45307.415    1306.4575    1306.4575 
Loop time of 174.4 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.495 ns/day, 48.444 hours/ns, 5.734 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    | 172.53     | 172.53     | 172.53     |   0.0 | 98.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25873    | 0.25873    | 0.25873    |   0.0 |  0.15
Output  | 0.0002367  | 0.0002367  | 0.0002367  |   0.0 |  0.00
Modify  | 1.4391     | 1.4391     | 1.4391     |   0.0 |  0.83
Other   |            | 0.1708     |            |       |  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:      687484.0 ave      687484 max      687484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687484
Ave neighs/atom = 85.935500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.181929983263, Press = -5.78192368693562
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000    -58264.69    -58264.69   -58609.917   -58609.917    333.89065    333.89065    45307.415    45307.415    1306.4575    1306.4575 
   24000   -58269.863   -58269.863   -58612.322   -58612.322    331.21422    331.21422    45301.804    45301.804    1652.3523    1652.3523 
Loop time of 167.389 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.516 ns/day, 46.497 hours/ns, 5.974 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    | 165.61     | 165.61     | 165.61     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25647    | 0.25647    | 0.25647    |   0.0 |  0.15
Output  | 0.00030889 | 0.00030889 | 0.00030889 |   0.0 |  0.00
Modify  | 1.3596     | 1.3596     | 1.3596     |   0.0 |  0.81
Other   |            | 0.1636     |            |       |  0.10

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        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:      687560.0 ave      687560 max      687560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687560
Ave neighs/atom = 85.945000
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 = 333.137580105474, Press = 6.99824196852597
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -58269.863   -58269.863   -58612.322   -58612.322    331.21422    331.21422    45301.804    45301.804    1652.3523    1652.3523 
   25000   -58264.254   -58264.254   -58608.249   -58608.249    332.69965    332.69965    45357.409    45357.409   -3389.7599   -3389.7599 
Loop time of 193.001 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.448 ns/day, 53.611 hours/ns, 5.181 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 190.91     | 190.91     | 190.91     |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28353    | 0.28353    | 0.28353    |   0.0 |  0.15
Output  | 0.00023462 | 0.00023462 | 0.00023462 |   0.0 |  0.00
Modify  | 1.6199     | 1.6199     | 1.6199     |   0.0 |  0.84
Other   |            | 0.187      |            |       |  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:      687580.0 ave      687580 max      687580 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687580
Ave neighs/atom = 85.947500
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 = 333.133868970664, Press = -4.47900766145408
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58264.254   -58264.254   -58608.249   -58608.249    332.69965    332.69965    45357.409    45357.409   -3389.7599   -3389.7599 
   26000   -58259.166   -58259.166   -58606.431   -58606.431    335.86277    335.86277    45302.832    45302.832    2049.9276    2049.9276 
Loop time of 183.782 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.470 ns/day, 51.051 hours/ns, 5.441 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 181.78     | 181.78     | 181.78     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2727     | 0.2727     | 0.2727     |   0.0 |  0.15
Output  | 0.00023819 | 0.00023819 | 0.00023819 |   0.0 |  0.00
Modify  | 1.5448     | 1.5448     | 1.5448     |   0.0 |  0.84
Other   |            | 0.1813     |            |       |  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:      687446.0 ave      687446 max      687446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687446
Ave neighs/atom = 85.930750
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 = 333.152625203269, Press = -1.51393152331983
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.75
  ghost atom cutoff = 4.75
  binsize = 2.375, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.75
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.909 | 8.909 | 8.909 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58259.166   -58259.166   -58606.431   -58606.431    335.86277    335.86277    45302.832    45302.832    2049.9276    2049.9276 
   27000   -58265.894   -58265.894   -58607.911   -58607.911    330.78656    330.78656    45334.637    45334.637   -1243.6885   -1243.6885 
Loop time of 191.264 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.452 ns/day, 53.129 hours/ns, 5.228 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    | 189.2      | 189.2      | 189.2      |   0.0 | 98.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.28131    | 0.28131    | 0.28131    |   0.0 |  0.15
Output  | 0.00023896 | 0.00023896 | 0.00023896 |   0.0 |  0.00
Modify  | 1.6036     | 1.6036     | 1.6036     |   0.0 |  0.84
Other   |            | 0.1829     |            |       |  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:      687556.0 ave      687556 max      687556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 687556
Ave neighs/atom = 85.944500
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"
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
45321.7052418227

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0