# 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 3.556477703154087*${_u_distance}
variable latticeconst_converted equal 3.556477703154087*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55647770315409
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 0 0) 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 0 0) to (35.564777 35.564777 35.564777)
  create_atoms CPU = 0.001 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_KimLee_2008_TiC__MO_134206624109_002
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 44984.2279146031    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2279146031/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2279146031/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2279146031/(1*1*${_u_distance})
variable      V0_metal equal 44984.2279146031/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2279146031*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2279146031 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_134206624109_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.89 | 11.89 | 11.89 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -58636.218     -58636.218     -58960         -58960          313.15         313.15         44984.228      44984.228      7687.9728      7687.9728    
      1000  -58284.033     -58284.033     -58608.893     -58608.893      314.19349      314.19349      45347.549      45347.549     -2971.4628     -2971.4628    
Loop time of 111.41 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.776 ns/day, 30.947 hours/ns, 8.976 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.06     | 111.06     | 111.06     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054351   | 0.054351   | 0.054351   |   0.0 |  0.05
Output  | 0.00015567 | 0.00015567 | 0.00015567 |   0.0 |  0.00
Modify  | 0.25826    | 0.25826    | 0.25826    |   0.0 |  0.23
Other   |            | 0.0392     |            |       |  0.04

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:     1.52e+06 ave    1.52e+06 max    1.52e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1520000
Ave neighs/atom = 190
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -58284.033     -58284.033     -58608.893     -58608.893      314.19349      314.19349      45347.549      45347.549     -2971.4628     -2971.4628    
      2000  -58317.375     -58317.375     -58632.554     -58632.554      304.82926      304.82926      45287.317      45287.317      987.14063      987.14063    
Loop time of 139.114 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.621 ns/day, 38.643 hours/ns, 7.188 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.79     | 138.79     | 138.79     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051078   | 0.051078   | 0.051078   |   0.0 |  0.04
Output  | 0.00010593 | 0.00010593 | 0.00010593 |   0.0 |  0.00
Modify  | 0.24797    | 0.24797    | 0.24797    |   0.0 |  0.18
Other   |            | 0.02845    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54165e+06 ave 1.54165e+06 max 1.54165e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541646
Ave neighs/atom = 192.70575
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -58317.375     -58317.375     -58632.554     -58632.554      304.82926      304.82926      45287.317      45287.317      987.14063      987.14063    
      3000  -58303.458     -58303.458     -58628.488     -58628.488      314.35636      314.35636      45301.466      45301.466      194.5364       194.5364     
Loop time of 139.19 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.621 ns/day, 38.664 hours/ns, 7.184 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.87     | 138.87     | 138.87     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050593   | 0.050593   | 0.050593   |   0.0 |  0.04
Output  | 0.00011225 | 0.00011225 | 0.00011225 |   0.0 |  0.00
Modify  | 0.24539    | 0.24539    | 0.24539    |   0.0 |  0.18
Other   |            | 0.02874    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54178e+06 ave 1.54178e+06 max 1.54178e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541780
Ave neighs/atom = 192.7225
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -58303.458     -58303.458     -58628.488     -58628.488      314.35636      314.35636      45301.466      45301.466      194.5364       194.5364     
      4000  -58306.354     -58306.354     -58630.635     -58630.635      313.6318       313.6318       45309.06       45309.06      -622.85026     -622.85026    
Loop time of 139.289 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.620 ns/day, 38.691 hours/ns, 7.179 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 138.96     | 138.96     | 138.96     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050764   | 0.050764   | 0.050764   |   0.0 |  0.04
Output  | 0.00010665 | 0.00010665 | 0.00010665 |   0.0 |  0.00
Modify  | 0.24513    | 0.24513    | 0.24513    |   0.0 |  0.18
Other   |            | 0.02854    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54129e+06 ave 1.54129e+06 max 1.54129e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541294
Ave neighs/atom = 192.66175
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -58306.354     -58306.354     -58630.635     -58630.635      313.6318       313.6318       45309.06       45309.06      -622.85026     -622.85026    
      5000  -58311.454     -58311.454     -58633.621     -58633.621      311.58883      311.58883      45277.835      45277.835      2064.4679      2064.4679    
Loop time of 138.808 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.622 ns/day, 38.558 hours/ns, 7.204 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    | 138.48     | 138.48     | 138.48     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050791   | 0.050791   | 0.050791   |   0.0 |  0.04
Output  | 8.8085e-05 | 8.8085e-05 | 8.8085e-05 |   0.0 |  0.00
Modify  | 0.24568    | 0.24568    | 0.24568    |   0.0 |  0.18
Other   |            | 0.02859    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:   1.5408e+06 ave  1.5408e+06 max  1.5408e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540804
Ave neighs/atom = 192.6005
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.453333964894, Press = -588.386188493137
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -58311.454     -58311.454     -58633.621     -58633.621      311.58883      311.58883      45277.835      45277.835      2064.4679      2064.4679    
      6000  -58301.159     -58301.159     -58625.589     -58625.589      313.77613      313.77613      45344.056      45344.056     -3761.2936     -3761.2936    
Loop time of 139.285 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.620 ns/day, 38.690 hours/ns, 7.180 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    | 138.95     | 138.95     | 138.95     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050464   | 0.050464   | 0.050464   |   0.0 |  0.04
Output  | 8.4789e-05 | 8.4789e-05 | 8.4789e-05 |   0.0 |  0.00
Modify  | 0.2534     | 0.2534     | 0.2534     |   0.0 |  0.18
Other   |            | 0.02837    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54269e+06 ave 1.54269e+06 max 1.54269e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542688
Ave neighs/atom = 192.836
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.734723732221, Press = -65.2098359782429
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -58301.159     -58301.159     -58625.589     -58625.589      313.77613      313.77613      45344.056      45344.056     -3761.2936     -3761.2936    
      7000  -58312.995     -58312.995     -58633.981     -58633.981      310.44535      310.44535      45264.009      45264.009      3245.1571      3245.1571    
Loop time of 139.279 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.620 ns/day, 38.689 hours/ns, 7.180 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    | 138.95     | 138.95     | 138.95     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050368   | 0.050368   | 0.050368   |   0.0 |  0.04
Output  | 8.3937e-05 | 8.3937e-05 | 8.3937e-05 |   0.0 |  0.00
Modify  | 0.25304    | 0.25304    | 0.25304    |   0.0 |  0.18
Other   |            | 0.02832    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.53958e+06 ave 1.53958e+06 max 1.53958e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1539578
Ave neighs/atom = 192.44725
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.970957887959, Press = 18.0748022544175
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -58312.995     -58312.995     -58633.981     -58633.981      310.44535      310.44535      45264.009      45264.009      3245.1571      3245.1571    
      8000  -58303.081     -58303.081     -58633.849     -58633.849      319.90662      319.90662      45311.131      45311.131     -999.76947     -999.76947    
Loop time of 139.232 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.621 ns/day, 38.676 hours/ns, 7.182 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    | 138.9      | 138.9      | 138.9      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050403   | 0.050403   | 0.050403   |   0.0 |  0.04
Output  | 8.4378e-05 | 8.4378e-05 | 8.4378e-05 |   0.0 |  0.00
Modify  | 0.25285    | 0.25285    | 0.25285    |   0.0 |  0.18
Other   |            | 0.02828    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54249e+06 ave 1.54249e+06 max 1.54249e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542486
Ave neighs/atom = 192.81075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.099219073857, Press = -35.1949179685711
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -58303.081     -58303.081     -58633.849     -58633.849      319.90662      319.90662      45311.131      45311.131     -999.76947     -999.76947    
      9000  -58309.023     -58309.023     -58630.831     -58630.831      311.24068      311.24068      45306.459      45306.459     -553.8299      -553.8299     
Loop time of 139.251 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.620 ns/day, 38.681 hours/ns, 7.181 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    | 138.92     | 138.92     | 138.92     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050577   | 0.050577   | 0.050577   |   0.0 |  0.04
Output  | 8.558e-05  | 8.558e-05  | 8.558e-05  |   0.0 |  0.00
Modify  | 0.2532     | 0.2532     | 0.2532     |   0.0 |  0.18
Other   |            | 0.02836    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54035e+06 ave 1.54035e+06 max 1.54035e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540352
Ave neighs/atom = 192.544
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.012004013418, Press = -3.3427428638598
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -58309.023     -58309.023     -58630.831     -58630.831      311.24068      311.24068      45306.459      45306.459     -553.8299      -553.8299     
     10000  -58310.03      -58310.03      -58636.806     -58636.806      316.04542      316.04542      45287.643      45287.643      919.88062      919.88062    
Loop time of 139.08 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.621 ns/day, 38.633 hours/ns, 7.190 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    | 138.75     | 138.75     | 138.75     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050389   | 0.050389   | 0.050389   |   0.0 |  0.04
Output  | 8.4849e-05 | 8.4849e-05 | 8.4849e-05 |   0.0 |  0.00
Modify  | 0.253      | 0.253      | 0.253      |   0.0 |  0.18
Other   |            | 0.02842    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54101e+06 ave 1.54101e+06 max 1.54101e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541010
Ave neighs/atom = 192.62625
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.120869810563, Press = -12.1460794369896
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -58310.03      -58310.03      -58636.806     -58636.806      316.04542      316.04542      45287.643      45287.643      919.88062      919.88062    
     11000  -58301.105     -58301.105     -58625.279     -58625.279      313.52929      313.52929      45324.449      45324.449     -1847.912      -1847.912     
Loop time of 139.546 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.619 ns/day, 38.763 hours/ns, 7.166 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    | 139.21     | 139.21     | 139.21     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050458   | 0.050458   | 0.050458   |   0.0 |  0.04
Output  | 8.3366e-05 | 8.3366e-05 | 8.3366e-05 |   0.0 |  0.00
Modify  | 0.25317    | 0.25317    | 0.25317    |   0.0 |  0.18
Other   |            | 0.02832    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54093e+06 ave 1.54093e+06 max 1.54093e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540926
Ave neighs/atom = 192.61575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.120080359213, Press = -7.52624309174945
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -58301.105     -58301.105     -58625.279     -58625.279      313.52929      313.52929      45324.449      45324.449     -1847.912      -1847.912     
     12000  -58309.29      -58309.29      -58632.424     -58632.424      312.52356      312.52356      45279.222      45279.222      1949.8252      1949.8252    
Loop time of 138.905 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.622 ns/day, 38.585 hours/ns, 7.199 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    | 138.57     | 138.57     | 138.57     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050465   | 0.050465   | 0.050465   |   0.0 |  0.04
Output  | 8.2875e-05 | 8.2875e-05 | 8.2875e-05 |   0.0 |  0.00
Modify  | 0.25293    | 0.25293    | 0.25293    |   0.0 |  0.18
Other   |            | 0.0283     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54051e+06 ave 1.54051e+06 max 1.54051e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540512
Ave neighs/atom = 192.564
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.271701364234, Press = -2.88018876840293
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -58309.29      -58309.29      -58632.424     -58632.424      312.52356      312.52356      45279.222      45279.222      1949.8252      1949.8252    
     13000  -58302.27      -58302.27      -58627.443     -58627.443      314.49529      314.49529      45321.176      45321.176     -1612.8509     -1612.8509    
Loop time of 139.495 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.619 ns/day, 38.749 hours/ns, 7.169 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    | 139.16     | 139.16     | 139.16     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050528   | 0.050528   | 0.050528   |   0.0 |  0.04
Output  | 8.3987e-05 | 8.3987e-05 | 8.3987e-05 |   0.0 |  0.00
Modify  | 0.25312    | 0.25312    | 0.25312    |   0.0 |  0.18
Other   |            | 0.02829    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54222e+06 ave 1.54222e+06 max 1.54222e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542216
Ave neighs/atom = 192.777
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.395675119688, Press = -12.1594866296292
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -58302.27      -58302.27      -58627.443     -58627.443      314.49529      314.49529      45321.176      45321.176     -1612.8509     -1612.8509    
     14000  -58311.633     -58311.633     -58635.121     -58635.121      312.86581      312.86581      45294.848      45294.848      312.37424      312.37424    
Loop time of 139.391 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.620 ns/day, 38.720 hours/ns, 7.174 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    | 139.06     | 139.06     | 139.06     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050484   | 0.050484   | 0.050484   |   0.0 |  0.04
Output  | 8.2445e-05 | 8.2445e-05 | 8.2445e-05 |   0.0 |  0.00
Modify  | 0.25289    | 0.25289    | 0.25289    |   0.0 |  0.18
Other   |            | 0.02831    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54049e+06 ave 1.54049e+06 max 1.54049e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540494
Ave neighs/atom = 192.56175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.343314303474, Press = 2.84266160734465
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -58311.633     -58311.633     -58635.121     -58635.121      312.86581      312.86581      45294.848      45294.848      312.37424      312.37424    
     15000  -58310.448     -58310.448     -58632.724     -58632.724      311.69418      311.69418      45288.043      45288.043      1063.7453      1063.7453    
Loop time of 139.427 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.620 ns/day, 38.730 hours/ns, 7.172 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    | 139.1      | 139.1      | 139.1      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050471   | 0.050471   | 0.050471   |   0.0 |  0.04
Output  | 8.2405e-05 | 8.2405e-05 | 8.2405e-05 |   0.0 |  0.00
Modify  | 0.25298    | 0.25298    | 0.25298    |   0.0 |  0.18
Other   |            | 0.02831    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:   1.5413e+06 ave  1.5413e+06 max  1.5413e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541304
Ave neighs/atom = 192.663
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.312446790798, Press = -10.8096395412071
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -58310.448     -58310.448     -58632.724     -58632.724      311.69418      311.69418      45288.043      45288.043      1063.7453      1063.7453    
     16000  -58307.53      -58307.53      -58628.761     -58628.761      310.68326      310.68326      45325.04       45325.04      -2207.8855     -2207.8855    
Loop time of 139.511 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.619 ns/day, 38.753 hours/ns, 7.168 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    | 139.17     | 139.17     | 139.17     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050695   | 0.050695   | 0.050695   |   0.0 |  0.04
Output  | 9.4728e-05 | 9.4728e-05 | 9.4728e-05 |   0.0 |  0.00
Modify  | 0.25689    | 0.25689    | 0.25689    |   0.0 |  0.18
Other   |            | 0.03002    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54167e+06 ave 1.54167e+06 max 1.54167e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541672
Ave neighs/atom = 192.709
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.145686768368, Press = -0.375303692208791
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -58307.53      -58307.53      -58628.761     -58628.761      310.68326      310.68326      45325.04       45325.04      -2207.8855     -2207.8855    
     17000  -58311.361     -58311.361     -58633.813     -58633.813      311.8637       311.8637       45265.167      45265.167      3296.9314      3296.9314    
Loop time of 139.538 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.619 ns/day, 38.761 hours/ns, 7.166 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    | 139.2      | 139.2      | 139.2      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051123   | 0.051123   | 0.051123   |   0.0 |  0.04
Output  | 8.4578e-05 | 8.4578e-05 | 8.4578e-05 |   0.0 |  0.00
Modify  | 0.25585    | 0.25585    | 0.25585    |   0.0 |  0.18
Other   |            | 0.02947    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54057e+06 ave 1.54057e+06 max 1.54057e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540572
Ave neighs/atom = 192.5715
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.13594433042, Press = -4.26900961705578
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -58311.361     -58311.361     -58633.813     -58633.813      311.8637       311.8637       45265.167      45265.167      3296.9314      3296.9314    
     18000  -58303.809     -58303.809     -58630.85      -58630.85       316.30268      316.30268      45329.427      45329.427     -2717.9918     -2717.9918    
Loop time of 139.143 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.621 ns/day, 38.651 hours/ns, 7.187 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    | 138.81     | 138.81     | 138.81     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050865   | 0.050865   | 0.050865   |   0.0 |  0.04
Output  | 8.5841e-05 | 8.5841e-05 | 8.5841e-05 |   0.0 |  0.00
Modify  | 0.25549    | 0.25549    | 0.25549    |   0.0 |  0.18
Other   |            | 0.02918    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54262e+06 ave 1.54262e+06 max 1.54262e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542616
Ave neighs/atom = 192.827
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.021483271714, Press = -5.78108813039233
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -58303.809     -58303.809     -58630.85      -58630.85       316.30268      316.30268      45329.427      45329.427     -2717.9918     -2717.9918    
     19000  -58310.217     -58310.217     -58637.037     -58637.037      316.08859      316.08859      45291.991      45291.991      429.24537      429.24537    
Loop time of 139.174 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.621 ns/day, 38.659 hours/ns, 7.185 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    | 138.84     | 138.84     | 138.84     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051013   | 0.051013   | 0.051013   |   0.0 |  0.04
Output  | 8.6633e-05 | 8.6633e-05 | 8.6633e-05 |   0.0 |  0.00
Modify  | 0.25622    | 0.25622    | 0.25622    |   0.0 |  0.18
Other   |            | 0.02921    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54006e+06 ave 1.54006e+06 max 1.54006e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540062
Ave neighs/atom = 192.50775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.020997158232, Press = -1.64453930599668
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -58310.217     -58310.217     -58637.037     -58637.037      316.08859      316.08859      45291.991      45291.991      429.24537      429.24537    
     20000  -58303.619     -58303.619     -58628.576     -58628.576      314.28604      314.28604      45304.007      45304.007     -95.998117     -95.998117    
Loop time of 139.51 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.619 ns/day, 38.753 hours/ns, 7.168 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    | 139.17     | 139.17     | 139.17     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.051117   | 0.051117   | 0.051117   |   0.0 |  0.04
Output  | 9.1902e-05 | 9.1902e-05 | 9.1902e-05 |   0.0 |  0.00
Modify  | 0.25545    | 0.25545    | 0.25545    |   0.0 |  0.18
Other   |            | 0.02922    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:   1.5411e+06 ave  1.5411e+06 max  1.5411e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541104
Ave neighs/atom = 192.638
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.018994526548, Press = -4.47120406650626
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -58303.619     -58303.619     -58628.576     -58628.576      314.28604      314.28604      45304.007      45304.007     -95.998117     -95.998117    
     21000  -58306.384     -58306.384     -58629.941     -58629.941      312.93233      312.93233      45310.764      45310.764     -816.8889      -816.8889     
Loop time of 139.218 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.621 ns/day, 38.672 hours/ns, 7.183 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    | 138.88     | 138.88     | 138.88     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050831   | 0.050831   | 0.050831   |   0.0 |  0.04
Output  | 8.3436e-05 | 8.3436e-05 | 8.3436e-05 |   0.0 |  0.00
Modify  | 0.25549    | 0.25549    | 0.25549    |   0.0 |  0.18
Other   |            | 0.02917    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54121e+06 ave 1.54121e+06 max 1.54121e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541208
Ave neighs/atom = 192.651
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.989990568662, Press = -2.00252343923673
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -58306.384     -58306.384     -58629.941     -58629.941      312.93233      312.93233      45310.764      45310.764     -816.8889      -816.8889     
     22000  -58306.183     -58306.183     -58632.403     -58632.403      315.50846      315.50846      45280.311      45280.311      1996.0442      1996.0442    
Loop time of 139.646 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.619 ns/day, 38.791 hours/ns, 7.161 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    | 139.31     | 139.31     | 139.31     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050687   | 0.050687   | 0.050687   |   0.0 |  0.04
Output  | 8.7515e-05 | 8.7515e-05 | 8.7515e-05 |   0.0 |  0.00
Modify  | 0.25548    | 0.25548    | 0.25548    |   0.0 |  0.18
Other   |            | 0.02904    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:   1.5408e+06 ave  1.5408e+06 max  1.5408e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540796
Ave neighs/atom = 192.5995
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.95500612063, Press = -2.98616676666869
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -58306.183     -58306.183     -58632.403     -58632.403      315.50846      315.50846      45280.311      45280.311      1996.0442      1996.0442    
     23000  -58306.308     -58306.308     -58630.243     -58630.243      313.29825      313.29825      45340.354      45340.354     -3795.6442     -3795.6442    
Loop time of 139.311 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.620 ns/day, 38.698 hours/ns, 7.178 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    | 138.98     | 138.98     | 138.98     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050687   | 0.050687   | 0.050687   |   0.0 |  0.04
Output  | 8.4649e-05 | 8.4649e-05 | 8.4649e-05 |   0.0 |  0.00
Modify  | 0.25514    | 0.25514    | 0.25514    |   0.0 |  0.18
Other   |            | 0.02907    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54253e+06 ave 1.54253e+06 max 1.54253e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542526
Ave neighs/atom = 192.81575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.894901310187, Press = -4.87051735313758
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -58306.308     -58306.308     -58630.243     -58630.243      313.29825      313.29825      45340.354      45340.354     -3795.6442     -3795.6442    
     24000  -58303.916     -58303.916     -58626.899     -58626.899      312.37731      312.37731      45277.682      45277.682      2537.064       2537.064     
Loop time of 139.039 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.621 ns/day, 38.622 hours/ns, 7.192 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    | 138.71     | 138.71     | 138.71     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050745   | 0.050745   | 0.050745   |   0.0 |  0.04
Output  | 8.3907e-05 | 8.3907e-05 | 8.3907e-05 |   0.0 |  0.00
Modify  | 0.25389    | 0.25389    | 0.25389    |   0.0 |  0.18
Other   |            | 0.02872    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:   1.5395e+06 ave  1.5395e+06 max  1.5395e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1539498
Ave neighs/atom = 192.43725
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.907047811926, Press = 1.5506509996278
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -58303.916     -58303.916     -58626.899     -58626.899      312.37731      312.37731      45277.682      45277.682      2537.064       2537.064     
     25000  -58299.752     -58299.752     -58626.254     -58626.254      315.78076      315.78076      45306.317      45306.317     -139.67613     -139.67613    
Loop time of 139.255 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.620 ns/day, 38.682 hours/ns, 7.181 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    | 138.92     | 138.92     | 138.92     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050391   | 0.050391   | 0.050391   |   0.0 |  0.04
Output  | 8.4759e-05 | 8.4759e-05 | 8.4759e-05 |   0.0 |  0.00
Modify  | 0.25373    | 0.25373    | 0.25373    |   0.0 |  0.18
Other   |            | 0.02872    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54303e+06 ave 1.54303e+06 max 1.54303e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543028
Ave neighs/atom = 192.8785
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.913529879407, Press = -5.11856848939539
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -58299.752     -58299.752     -58626.254     -58626.254      315.78076      315.78076      45306.317      45306.317     -139.67613     -139.67613    
     26000  -58307.7       -58307.7       -58629.993     -58629.993      311.70971      311.70971      45306.337      45306.337     -374.87102     -374.87102    
Loop time of 139.247 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.620 ns/day, 38.680 hours/ns, 7.182 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    | 138.91     | 138.91     | 138.91     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050291   | 0.050291   | 0.050291   |   0.0 |  0.04
Output  | 9.056e-05  | 9.056e-05  | 9.056e-05  |   0.0 |  0.00
Modify  | 0.25381    | 0.25381    | 0.25381    |   0.0 |  0.18
Other   |            | 0.02853    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:   1.5412e+06 ave  1.5412e+06 max  1.5412e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541200
Ave neighs/atom = 192.65
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.989563518298, Press = -0.770010241555991
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -58307.7       -58307.7       -58629.993     -58629.993      311.70971      311.70971      45306.337      45306.337     -374.87102     -374.87102    
     27000  -58305.648     -58305.648     -58629.701     -58629.701      313.41185      313.41185      45294.929      45294.929      624.23486      624.23486    
Loop time of 139.388 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.620 ns/day, 38.719 hours/ns, 7.174 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    | 139.05     | 139.05     | 139.05     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050632   | 0.050632   | 0.050632   |   0.0 |  0.04
Output  | 8.6442e-05 | 8.6442e-05 | 8.6442e-05 |   0.0 |  0.00
Modify  | 0.25408    | 0.25408    | 0.25408    |   0.0 |  0.18
Other   |            | 0.02859    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54083e+06 ave 1.54083e+06 max 1.54083e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540832
Ave neighs/atom = 192.604
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.997817260821, Press = -2.65479822915674
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -58305.648     -58305.648     -58629.701     -58629.701      313.41185      313.41185      45294.929      45294.929      624.23486      624.23486    
     28000  -58315.989     -58315.989     -58634.679     -58634.679      308.2245       308.2245       45298.626      45298.626     -27.882256     -27.882256    
Loop time of 139.495 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.619 ns/day, 38.749 hours/ns, 7.169 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    | 139.16     | 139.16     | 139.16     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050689   | 0.050689   | 0.050689   |   0.0 |  0.04
Output  | 8.9378e-05 | 8.9378e-05 | 8.9378e-05 |   0.0 |  0.00
Modify  | 0.25397    | 0.25397    | 0.25397    |   0.0 |  0.18
Other   |            | 0.02847    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54194e+06 ave 1.54194e+06 max 1.54194e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541942
Ave neighs/atom = 192.74275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.964831323917, Press = -2.2180266690607
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -58315.989     -58315.989     -58634.679     -58634.679      308.2245       308.2245       45298.626      45298.626     -27.882256     -27.882256    
     29000  -58308.942     -58308.942     -58628.995     -58628.995      309.54358      309.54358      45295.854      45295.854      539.89102      539.89102    
Loop time of 138.842 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.622 ns/day, 38.567 hours/ns, 7.202 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    | 138.51     | 138.51     | 138.51     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050557   | 0.050557   | 0.050557   |   0.0 |  0.04
Output  | 8.6953e-05 | 8.6953e-05 | 8.6953e-05 |   0.0 |  0.00
Modify  | 0.25386    | 0.25386    | 0.25386    |   0.0 |  0.18
Other   |            | 0.02862    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54111e+06 ave 1.54111e+06 max 1.54111e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541108
Ave neighs/atom = 192.6385
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.973707329177, Press = -2.1296941623459
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -58308.942     -58308.942     -58628.995     -58628.995      309.54358      309.54358      45295.854      45295.854      539.89102      539.89102    
     30000  -58304.386     -58304.386     -58628.024     -58628.024      313.011        313.011        45308.477      45308.477     -569.4912      -569.4912     
Loop time of 139.184 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.621 ns/day, 38.662 hours/ns, 7.185 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    | 138.85     | 138.85     | 138.85     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050657   | 0.050657   | 0.050657   |   0.0 |  0.04
Output  | 8.5741e-05 | 8.5741e-05 | 8.5741e-05 |   0.0 |  0.00
Modify  | 0.25366    | 0.25366    | 0.25366    |   0.0 |  0.18
Other   |            | 0.02861    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54181e+06 ave 1.54181e+06 max 1.54181e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541812
Ave neighs/atom = 192.7265
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.953651457548, Press = -2.32745324244445
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -58304.386     -58304.386     -58628.024     -58628.024      313.011        313.011        45308.477      45308.477     -569.4912      -569.4912     
     31000  -58313.396     -58313.396     -58636.015     -58636.015      312.0251       312.0251       45289.794      45289.794      660.7974       660.7974     
Loop time of 139.239 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.621 ns/day, 38.678 hours/ns, 7.182 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    | 138.91     | 138.91     | 138.91     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050531   | 0.050531   | 0.050531   |   0.0 |  0.04
Output  | 8.574e-05  | 8.574e-05  | 8.574e-05  |   0.0 |  0.00
Modify  | 0.25367    | 0.25367    | 0.25367    |   0.0 |  0.18
Other   |            | 0.0285     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54088e+06 ave 1.54088e+06 max 1.54088e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540876
Ave neighs/atom = 192.6095
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.935067016031, Press = -1.23049242611873
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -58313.396     -58313.396     -58636.015     -58636.015      312.0251       312.0251       45289.794      45289.794      660.7974       660.7974     
     32000  -58306.592     -58306.592     -58630.791     -58630.791      313.55262      313.55262      45307.385      45307.385     -586.94176     -586.94176    
Loop time of 139.34 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.620 ns/day, 38.706 hours/ns, 7.177 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    | 139.01     | 139.01     | 139.01     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050582   | 0.050582   | 0.050582   |   0.0 |  0.04
Output  | 8.7745e-05 | 8.7745e-05 | 8.7745e-05 |   0.0 |  0.00
Modify  | 0.2536     | 0.2536     | 0.2536     |   0.0 |  0.18
Other   |            | 0.02854    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54143e+06 ave 1.54143e+06 max 1.54143e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541428
Ave neighs/atom = 192.6785
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.91195673509, Press = -3.28979577179783
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -58306.592     -58306.592     -58630.791     -58630.791      313.55262      313.55262      45307.385      45307.385     -586.94176     -586.94176    
     33000  -58315.973     -58315.973     -58636.344     -58636.344      309.85091      309.85091      45304.595      45304.595     -804.72162     -804.72162    
Loop time of 139.171 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.621 ns/day, 38.658 hours/ns, 7.185 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    | 138.84     | 138.84     | 138.84     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050569   | 0.050569   | 0.050569   |   0.0 |  0.04
Output  | 8.2895e-05 | 8.2895e-05 | 8.2895e-05 |   0.0 |  0.00
Modify  | 0.25349    | 0.25349    | 0.25349    |   0.0 |  0.18
Other   |            | 0.02854    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54081e+06 ave 1.54081e+06 max 1.54081e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540812
Ave neighs/atom = 192.6015
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.856152000363, Press = 0.448629895187964
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -58315.973     -58315.973     -58636.344     -58636.344      309.85091      309.85091      45304.595      45304.595     -804.72162     -804.72162    
     34000  -58307.444     -58307.444     -58634.485     -58634.485      316.30226      316.30226      45265.697      45265.697      3158.6024      3158.6024    
Loop time of 139.112 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.621 ns/day, 38.642 hours/ns, 7.188 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    | 138.78     | 138.78     | 138.78     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050235   | 0.050235   | 0.050235   |   0.0 |  0.04
Output  | 8.2064e-05 | 8.2064e-05 | 8.2064e-05 |   0.0 |  0.00
Modify  | 0.25257    | 0.25257    | 0.25257    |   0.0 |  0.18
Other   |            | 0.02852    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54048e+06 ave 1.54048e+06 max 1.54048e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540478
Ave neighs/atom = 192.55975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.856942425877, Press = -3.70906929179608
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -58307.444     -58307.444     -58634.485     -58634.485      316.30226      316.30226      45265.697      45265.697      3158.6024      3158.6024    
     35000  -58305.898     -58305.898     -58627.326     -58627.326      310.87304      310.87304      45338.406      45338.406     -3437.9092     -3437.9092    
Loop time of 139.629 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.619 ns/day, 38.786 hours/ns, 7.162 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    | 139.3      | 139.3      | 139.3      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050558   | 0.050558   | 0.050558   |   0.0 |  0.04
Output  | 8.1954e-05 | 8.1954e-05 | 8.1954e-05 |   0.0 |  0.00
Modify  | 0.25366    | 0.25366    | 0.25366    |   0.0 |  0.18
Other   |            | 0.02859    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54315e+06 ave 1.54315e+06 max 1.54315e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1543150
Ave neighs/atom = 192.89375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.846567380873, Press = -1.60196088093353
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -58305.898     -58305.898     -58627.326     -58627.326      310.87304      310.87304      45338.406      45338.406     -3437.9092     -3437.9092    
     36000  -58308.374     -58308.374     -58632.334     -58632.334      313.32212      313.32212      45289.063      45289.063      1067.3383      1067.3383    
Loop time of 140.224 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.616 ns/day, 38.951 hours/ns, 7.131 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    | 139.89     | 139.89     | 139.89     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05062    | 0.05062    | 0.05062    |   0.0 |  0.04
Output  | 8.0621e-05 | 8.0621e-05 | 8.0621e-05 |   0.0 |  0.00
Modify  | 0.25422    | 0.25422    | 0.25422    |   0.0 |  0.18
Other   |            | 0.02861    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.53917e+06 ave 1.53917e+06 max 1.53917e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1539172
Ave neighs/atom = 192.3965
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.873217304974, Press = -1.24303441178338
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -58308.374     -58308.374     -58632.334     -58632.334      313.32212      313.32212      45289.063      45289.063      1067.3383      1067.3383    
     37000  -58307.772     -58307.772     -58634.026     -58634.026      315.54116      315.54116      45305.084      45305.084     -578.56307     -578.56307    
Loop time of 139.092 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.621 ns/day, 38.637 hours/ns, 7.189 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    | 138.76     | 138.76     | 138.76     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050504   | 0.050504   | 0.050504   |   0.0 |  0.04
Output  | 8.1423e-05 | 8.1423e-05 | 8.1423e-05 |   0.0 |  0.00
Modify  | 0.25289    | 0.25289    | 0.25289    |   0.0 |  0.18
Other   |            | 0.02854    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54167e+06 ave 1.54167e+06 max 1.54167e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541668
Ave neighs/atom = 192.7085
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.875884925609, Press = -2.2820235609681
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -58307.772     -58307.772     -58634.026     -58634.026      315.54116      315.54116      45305.084      45305.084     -578.56307     -578.56307    
     38000  -58307.254     -58307.254     -58630.236     -58630.236      312.37583      312.37583      45300.591      45300.591      31.206465      31.206465    
Loop time of 139.333 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.620 ns/day, 38.704 hours/ns, 7.177 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    | 139        | 139        | 139        |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050438   | 0.050438   | 0.050438   |   0.0 |  0.04
Output  | 0.00014217 | 0.00014217 | 0.00014217 |   0.0 |  0.00
Modify  | 0.25343    | 0.25343    | 0.25343    |   0.0 |  0.18
Other   |            | 0.02854    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54088e+06 ave 1.54088e+06 max 1.54088e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540880
Ave neighs/atom = 192.61
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.895782516305, Press = -1.03144340467786
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     38000  -58307.254     -58307.254     -58630.236     -58630.236      312.37583      312.37583      45300.591      45300.591      31.206465      31.206465    
     39000  -58308.287     -58308.287     -58631.514     -58631.514      312.61407      312.61407      45295.464      45295.464      436.0563       436.0563     
Loop time of 139.632 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.619 ns/day, 38.787 hours/ns, 7.162 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    | 139.3      | 139.3      | 139.3      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050534   | 0.050534   | 0.050534   |   0.0 |  0.04
Output  | 8.2976e-05 | 8.2976e-05 | 8.2976e-05 |   0.0 |  0.00
Modify  | 0.25342    | 0.25342    | 0.25342    |   0.0 |  0.18
Other   |            | 0.02862    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54134e+06 ave 1.54134e+06 max 1.54134e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541336
Ave neighs/atom = 192.667
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.874915910545, Press = -2.25696744568336
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     39000  -58308.287     -58308.287     -58631.514     -58631.514      312.61407      312.61407      45295.464      45295.464      436.0563       436.0563     
     40000  -58307.885     -58307.885     -58635.234     -58635.234      316.59994      316.59994      45317.389      45317.389     -1844.0676     -1844.0676    
Loop time of 139.192 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.621 ns/day, 38.665 hours/ns, 7.184 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    | 138.86     | 138.86     | 138.86     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05047    | 0.05047    | 0.05047    |   0.0 |  0.04
Output  | 8.2084e-05 | 8.2084e-05 | 8.2084e-05 |   0.0 |  0.00
Modify  | 0.2533     | 0.2533     | 0.2533     |   0.0 |  0.18
Other   |            | 0.02845    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54125e+06 ave 1.54125e+06 max 1.54125e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541250
Ave neighs/atom = 192.65625
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.890065121108, Press = -1.03776660717831
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     40000  -58307.885     -58307.885     -58635.234     -58635.234      316.59994      316.59994      45317.389      45317.389     -1844.0676     -1844.0676    
     41000  -58312.211     -58312.211     -58634.113     -58634.113      311.33222      311.33222      45273.102      45273.102      2459.0902      2459.0902    
Loop time of 139.324 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.620 ns/day, 38.701 hours/ns, 7.178 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    | 138.99     | 138.99     | 138.99     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050412   | 0.050412   | 0.050412   |   0.0 |  0.04
Output  | 8.9327e-05 | 8.9327e-05 | 8.9327e-05 |   0.0 |  0.00
Modify  | 0.25267    | 0.25267    | 0.25267    |   0.0 |  0.18
Other   |            | 0.02873    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54013e+06 ave 1.54013e+06 max 1.54013e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540128
Ave neighs/atom = 192.516
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.891427879415, Press = -1.37620094870246
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     41000  -58312.211     -58312.211     -58634.113     -58634.113      311.33222      311.33222      45273.102      45273.102      2459.0902      2459.0902    
     42000  -58298.469     -58298.469     -58625.458     -58625.458      316.25246      316.25246      45331.196      45331.196     -2383.9621     -2383.9621    
Loop time of 139.438 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.620 ns/day, 38.733 hours/ns, 7.172 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    | 139.11     | 139.11     | 139.11     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050472   | 0.050472   | 0.050472   |   0.0 |  0.04
Output  | 8.2705e-05 | 8.2705e-05 | 8.2705e-05 |   0.0 |  0.00
Modify  | 0.25308    | 0.25308    | 0.25308    |   0.0 |  0.18
Other   |            | 0.02865    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54212e+06 ave 1.54212e+06 max 1.54212e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542124
Ave neighs/atom = 192.7655
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.912814446824, Press = -2.56358233988108
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     42000  -58298.469     -58298.469     -58625.458     -58625.458      316.25246      316.25246      45331.196      45331.196     -2383.9621     -2383.9621    
     43000  -58307.551     -58307.551     -58629.241     -58629.241      311.1269       311.1269       45285.07       45285.07       1661.162       1661.162     
Loop time of 139.205 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.621 ns/day, 38.668 hours/ns, 7.184 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    | 138.87     | 138.87     | 138.87     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05026    | 0.05026    | 0.05026    |   0.0 |  0.04
Output  | 8.0721e-05 | 8.0721e-05 | 8.0721e-05 |   0.0 |  0.00
Modify  | 0.25273    | 0.25273    | 0.25273    |   0.0 |  0.18
Other   |            | 0.02854    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54055e+06 ave 1.54055e+06 max 1.54055e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540548
Ave neighs/atom = 192.5685
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.944451480662, Press = 1.13038330432601
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     43000  -58307.551     -58307.551     -58629.241     -58629.241      311.1269       311.1269       45285.07       45285.07       1661.162       1661.162     
     44000  -58308.296     -58308.296     -58631.104     -58631.104      312.2084       312.2084       45290.809      45290.809      1000.773       1000.773     
Loop time of 139.864 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.618 ns/day, 38.851 hours/ns, 7.150 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    | 139.53     | 139.53     | 139.53     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050578   | 0.050578   | 0.050578   |   0.0 |  0.04
Output  | 8.1633e-05 | 8.1633e-05 | 8.1633e-05 |   0.0 |  0.00
Modify  | 0.25335    | 0.25335    | 0.25335    |   0.0 |  0.18
Other   |            | 0.0285     |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54215e+06 ave 1.54215e+06 max 1.54215e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1542148
Ave neighs/atom = 192.7685
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.959887231057, Press = -3.95098222594208
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     44000  -58308.296     -58308.296     -58631.104     -58631.104      312.2084       312.2084       45290.809      45290.809      1000.773       1000.773     
     45000  -58303.298     -58303.298     -58632.587     -58632.587      318.47646      318.47646      45316.508      45316.508     -1463.3909     -1463.3909    
Loop time of 139.638 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.619 ns/day, 38.788 hours/ns, 7.161 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    | 139.31     | 139.31     | 139.31     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050461   | 0.050461   | 0.050461   |   0.0 |  0.04
Output  | 8.1212e-05 | 8.1212e-05 | 8.1212e-05 |   0.0 |  0.00
Modify  | 0.25307    | 0.25307    | 0.25307    |   0.0 |  0.18
Other   |            | 0.02863    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54183e+06 ave 1.54183e+06 max 1.54183e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541826
Ave neighs/atom = 192.72825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.966984821293, Press = -0.578282813406765
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     45000  -58303.298     -58303.298     -58632.587     -58632.587      318.47646      318.47646      45316.508      45316.508     -1463.3909     -1463.3909    
     46000  -58308.799     -58308.799     -58633.711     -58633.711      314.24212      314.24212      45288.963      45288.963      1019.3879      1019.3879    
Loop time of 139.646 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.619 ns/day, 38.791 hours/ns, 7.161 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    | 139.31     | 139.31     | 139.31     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050502   | 0.050502   | 0.050502   |   0.0 |  0.04
Output  | 8.0752e-05 | 8.0752e-05 | 8.0752e-05 |   0.0 |  0.00
Modify  | 0.25315    | 0.25315    | 0.25315    |   0.0 |  0.18
Other   |            | 0.02867    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54057e+06 ave 1.54057e+06 max 1.54057e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1540574
Ave neighs/atom = 192.57175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.007398965814, Press = -1.40637489943372
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     46000  -58308.799     -58308.799     -58633.711     -58633.711      314.24212      314.24212      45288.963      45288.963      1019.3879      1019.3879    
     47000  -58300.496     -58300.496     -58624.253     -58624.253      313.12603      313.12603      45317.616      45317.616     -1150.2154     -1150.2154    
Loop time of 139.71 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.618 ns/day, 38.808 hours/ns, 7.158 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    | 139.38     | 139.38     | 139.38     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050478   | 0.050478   | 0.050478   |   0.0 |  0.04
Output  | 8.1292e-05 | 8.1292e-05 | 8.1292e-05 |   0.0 |  0.00
Modify  | 0.25343    | 0.25343    | 0.25343    |   0.0 |  0.18
Other   |            | 0.02861    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:   1.5417e+06 ave  1.5417e+06 max  1.5417e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541696
Ave neighs/atom = 192.712
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.030013253566, Press = -1.76032703187494
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.6
  ghost atom cutoff = 6.6
  binsize = 3.3, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     47000  -58300.496     -58300.496     -58624.253     -58624.253      313.12603      313.12603      45317.616      45317.616     -1150.2154     -1150.2154    
     48000  -58306.632     -58306.632     -58628.221     -58628.221      311.02816      311.02816      45291.085      45291.085      1236.1429      1236.1429    
Loop time of 139.842 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.618 ns/day, 38.845 hours/ns, 7.151 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    | 139.51     | 139.51     | 139.51     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050435   | 0.050435   | 0.050435   |   0.0 |  0.04
Output  | 7.6764e-05 | 7.6764e-05 | 7.6764e-05 |   0.0 |  0.00
Modify  | 0.25299    | 0.25299    | 0.25299    |   0.0 |  0.18
Other   |            | 0.02851    |            |       |  0.02

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:          12817 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.54169e+06 ave 1.54169e+06 max 1.54169e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1541692
Ave neighs/atom = 192.7115
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
45300.9579455486

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0