# 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 = 0.011 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_KimJungLee_2010_FeNbC__MO_072689718616_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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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_072689718616_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  -58698.255     -58698.255     -58960         -58960          253.15         253.15         44984.228      44984.228      6214.9468      6214.9468    
      1000  -58413.98      -58413.98      -58673.076     -58673.076      250.58859      250.58859      45267.945      45267.945     -1354.3556     -1354.3556    
Loop time of 765.05 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.113 ns/day, 212.514 hours/ns, 1.307 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 763.17     | 763.17     | 763.17     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34336    | 0.34336    | 0.34336    |   0.0 |  0.04
Output  | 0.00029498 | 0.00029498 | 0.00029498 |   0.0 |  0.00
Modify  | 1.3602     | 1.3602     | 1.3602     |   0.0 |  0.18
Other   |            | 0.1722     |            |       |  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:     1.52e+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  -58413.98      -58413.98      -58673.076     -58673.076      250.58859      250.58859      45267.945      45267.945     -1354.3556     -1354.3556    
      2000  -58440.74      -58440.74      -58694.815     -58694.815      245.7317       245.7317       45245.981      45245.981     -808.93186     -808.93186    
Loop time of 787.702 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 218.806 hours/ns, 1.270 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 785.82     | 785.82     | 785.82     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34254    | 0.34254    | 0.34254    |   0.0 |  0.04
Output  | 0.0002824  | 0.0002824  | 0.0002824  |   0.0 |  0.00
Modify  | 1.3636     | 1.3636     | 1.3636     |   0.0 |  0.17
Other   |            | 0.173      |            |       |  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:  1.53876e+06 ave 1.53876e+06 max 1.53876e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538764
Ave neighs/atom = 192.3455
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  -58440.74      -58440.74      -58694.815     -58694.815      245.7317       245.7317       45245.981      45245.981     -808.93186     -808.93186    
      3000  -58429.814     -58429.814     -58691.632     -58691.632      253.22098      253.22098      45228.841      45228.841      1279.3746      1279.3746    
Loop time of 789.216 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 219.227 hours/ns, 1.267 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 787.33     | 787.33     | 787.33     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34478    | 0.34478    | 0.34478    |   0.0 |  0.04
Output  | 0.0002751  | 0.0002751  | 0.0002751  |   0.0 |  0.00
Modify  | 1.3677     | 1.3677     | 1.3677     |   0.0 |  0.17
Other   |            | 0.173      |            |       |  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:  1.53665e+06 ave 1.53665e+06 max 1.53665e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536646
Ave neighs/atom = 192.08075
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  -58429.814     -58429.814     -58691.632     -58691.632      253.22098      253.22098      45228.841      45228.841      1279.3746      1279.3746    
      4000  -58431.821     -58431.821     -58697.407     -58697.407      256.86532      256.86532      45244.473      45244.473     -673.75809     -673.75809    
Loop time of 784.032 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 217.787 hours/ns, 1.275 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 782.16     | 782.16     | 782.16     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34513    | 0.34513    | 0.34513    |   0.0 |  0.04
Output  | 0.00027745 | 0.00027745 | 0.00027745 |   0.0 |  0.00
Modify  | 1.3519     | 1.3519     | 1.3519     |   0.0 |  0.17
Other   |            | 0.1715     |            |       |  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:  1.53767e+06 ave 1.53767e+06 max 1.53767e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1537674
Ave neighs/atom = 192.20925
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  -58431.821     -58431.821     -58697.407     -58697.407      256.86532      256.86532      45244.473      45244.473     -673.75809     -673.75809    
      5000  -58436.266     -58436.266     -58695.165     -58695.165      250.39735      250.39735      45254.697      45254.697     -1636.8914     -1636.8914    
Loop time of 783.437 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 217.621 hours/ns, 1.276 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 781.57     | 781.57     | 781.57     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34365    | 0.34365    | 0.34365    |   0.0 |  0.04
Output  | 0.00023248 | 0.00023248 | 0.00023248 |   0.0 |  0.00
Modify  | 1.3553     | 1.3553     | 1.3553     |   0.0 |  0.17
Other   |            | 0.1721     |            |       |  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:  1.53668e+06 ave 1.53668e+06 max 1.53668e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536682
Ave neighs/atom = 192.08525
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 = 252.761062956045, Press = -54.1773474151319
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  -58436.266     -58436.266     -58695.165     -58695.165      250.39735      250.39735      45254.697      45254.697     -1636.8914     -1636.8914    
      6000  -58427.707     -58427.707     -58692.575     -58692.575      256.17038      256.17038      45207.705      45207.705      3332.0037      3332.0037    
Loop time of 788.189 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 218.941 hours/ns, 1.269 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 786.27     | 786.27     | 786.27     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34413    | 0.34413    | 0.34413    |   0.0 |  0.04
Output  | 0.00029307 | 0.00029307 | 0.00029307 |   0.0 |  0.00
Modify  | 1.402      | 1.402      | 1.402      |   0.0 |  0.18
Other   |            | 0.1722     |            |       |  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:  1.53653e+06 ave 1.53653e+06 max 1.53653e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536526
Ave neighs/atom = 192.06575
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 = 252.854752628115, Press = -1.00195795262454
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  -58427.707     -58427.707     -58692.575     -58692.575      256.17038      256.17038      45207.705      45207.705      3332.0037      3332.0037    
      7000  -58437.373     -58437.373     -58695.545     -58695.545      249.69495      249.69495      45236.382      45236.382      90.600282      90.600282    
Loop time of 792.662 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 220.184 hours/ns, 1.262 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 790.73     | 790.73     | 790.73     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34539    | 0.34539    | 0.34539    |   0.0 |  0.04
Output  | 0.00023934 | 0.00023934 | 0.00023934 |   0.0 |  0.00
Modify  | 1.4115     | 1.4115     | 1.4115     |   0.0 |  0.18
Other   |            | 0.1741     |            |       |  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:  1.53886e+06 ave 1.53886e+06 max 1.53886e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538864
Ave neighs/atom = 192.358
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 = 253.010672888027, Press = 53.642375020945
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  -58437.373     -58437.373     -58695.545     -58695.545      249.69495      249.69495      45236.382      45236.382      90.600282      90.600282    
      8000  -58429.487     -58429.487     -58694.631     -58694.631      256.43766      256.43766      45256.048      45256.048     -1592.1741     -1592.1741    
Loop time of 785.566 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 218.213 hours/ns, 1.273 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 783.65     | 783.65     | 783.65     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34394    | 0.34394    | 0.34394    |   0.0 |  0.04
Output  | 0.00024185 | 0.00024185 | 0.00024185 |   0.0 |  0.00
Modify  | 1.4        | 1.4        | 1.4        |   0.0 |  0.18
Other   |            | 0.1729     |            |       |  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:  1.53746e+06 ave 1.53746e+06 max 1.53746e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1537464
Ave neighs/atom = 192.183
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 = 253.117494095648, Press = 1.3043676862917
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  -58429.487     -58429.487     -58694.631     -58694.631      256.43766      256.43766      45256.048      45256.048     -1592.1741     -1592.1741    
      9000  -58433.67      -58433.67      -58693.078     -58693.078      250.88944      250.88944      45228.884      45228.884      1101.942       1101.942     
Loop time of 787.94 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 218.872 hours/ns, 1.269 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 786.01     | 786.01     | 786.01     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34397    | 0.34397    | 0.34397    |   0.0 |  0.04
Output  | 0.00031493 | 0.00031493 | 0.00031493 |   0.0 |  0.00
Modify  | 1.4122     | 1.4122     | 1.4122     |   0.0 |  0.18
Other   |            | 0.1742     |            |       |  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:  1.53634e+06 ave 1.53634e+06 max 1.53634e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536340
Ave neighs/atom = 192.0425
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 = 253.040545496188, Press = 4.96550266329668
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  -58433.67      -58433.67      -58693.078     -58693.078      250.88944      250.88944      45228.884      45228.884      1101.942       1101.942     
     10000  -58435.559     -58435.559     -58697.41      -58697.41       253.25186      253.25186      45239.164      45239.164     -187.17478     -187.17478    
Loop time of 789.465 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 219.296 hours/ns, 1.267 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 787.54     | 787.54     | 787.54     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34362    | 0.34362    | 0.34362    |   0.0 |  0.04
Output  | 0.00035706 | 0.00035706 | 0.00035706 |   0.0 |  0.00
Modify  | 1.4118     | 1.4118     | 1.4118     |   0.0 |  0.18
Other   |            | 0.1736     |            |       |  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:  1.53747e+06 ave 1.53747e+06 max 1.53747e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1537472
Ave neighs/atom = 192.184
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 = 253.125933385898, Press = 9.62374371538138
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  -58435.559     -58435.559     -58697.41      -58697.41       253.25186      253.25186      45239.164      45239.164     -187.17478     -187.17478    
     11000  -58427.913     -58427.913     -58691.773     -58691.773      255.19547      255.19547      45253.905      45253.905     -1158.3022     -1158.3022    
Loop time of 783.791 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 217.720 hours/ns, 1.276 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 781.88     | 781.88     | 781.88     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34373    | 0.34373    | 0.34373    |   0.0 |  0.04
Output  | 0.00023916 | 0.00023916 | 0.00023916 |   0.0 |  0.00
Modify  | 1.3916     | 1.3916     | 1.3916     |   0.0 |  0.18
Other   |            | 0.1721     |            |       |  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:  1.53681e+06 ave 1.53681e+06 max 1.53681e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536806
Ave neighs/atom = 192.10075
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 = 253.108400273796, Press = 0.49722692371542
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  -58427.913     -58427.913     -58691.773     -58691.773      255.19547      255.19547      45253.905      45253.905     -1158.3022     -1158.3022    
     12000  -58434.499     -58434.499     -58695.486     -58695.486      252.41761      252.41761      45212.881      45212.881      2451.4381      2451.4381    
Loop time of 791.632 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 219.898 hours/ns, 1.263 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 789.71     | 789.71     | 789.71     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34513    | 0.34513    | 0.34513    |   0.0 |  0.04
Output  | 0.00023699 | 0.00023699 | 0.00023699 |   0.0 |  0.00
Modify  | 1.4066     | 1.4066     | 1.4066     |   0.0 |  0.18
Other   |            | 0.1734     |            |       |  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:  1.53701e+06 ave 1.53701e+06 max 1.53701e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1537008
Ave neighs/atom = 192.126
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 = 253.225222794139, Press = 2.34294952111319
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  -58434.499     -58434.499     -58695.486     -58695.486      252.41761      252.41761      45212.881      45212.881      2451.4381      2451.4381    
     13000  -58434.279     -58434.279     -58695.643     -58695.643      252.78137      252.78137      45244.052      45244.052     -605.09626     -605.09626    
Loop time of 789.798 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 219.388 hours/ns, 1.266 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 787.87     | 787.87     | 787.87     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34627    | 0.34627    | 0.34627    |   0.0 |  0.04
Output  | 0.00028773 | 0.00028773 | 0.00028773 |   0.0 |  0.00
Modify  | 1.4059     | 1.4059     | 1.4059     |   0.0 |  0.18
Other   |            | 0.1735     |            |       |  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:  1.53831e+06 ave 1.53831e+06 max 1.53831e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538310
Ave neighs/atom = 192.28875
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 = 253.299126897389, Press = 11.3914128162024
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  -58434.279     -58434.279     -58695.643     -58695.643      252.78137      252.78137      45244.052      45244.052     -605.09626     -605.09626    
     14000  -58431.342     -58431.342     -58694.179     -58694.179      254.2067       254.2067       45265.649      45265.649     -2513.3195     -2513.3195    
Loop time of 797.592 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.108 ns/day, 221.553 hours/ns, 1.254 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 795.64     | 795.64     | 795.64     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34769    | 0.34769    | 0.34769    |   0.0 |  0.04
Output  | 0.0002842  | 0.0002842  | 0.0002842  |   0.0 |  0.00
Modify  | 1.4255     | 1.4255     | 1.4255     |   0.0 |  0.18
Other   |            | 0.1756     |            |       |  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:  1.53642e+06 ave 1.53642e+06 max 1.53642e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536424
Ave neighs/atom = 192.053
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 = 253.273788689023, Press = -2.03743487218931
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  -58431.342     -58431.342     -58694.179     -58694.179      254.2067       254.2067       45265.649      45265.649     -2513.3195     -2513.3195    
     15000  -58435.026     -58435.026     -58696.844     -58696.844      253.22092      253.22092      45212.583      45212.583      2432.8385      2432.8385    
Loop time of 794.693 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 220.748 hours/ns, 1.258 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 792.75     | 792.75     | 792.75     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34631    | 0.34631    | 0.34631    |   0.0 |  0.04
Output  | 0.00024249 | 0.00024249 | 0.00024249 |   0.0 |  0.00
Modify  | 1.4231     | 1.4231     | 1.4231     |   0.0 |  0.18
Other   |            | 0.1759     |            |       |  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:  1.53593e+06 ave 1.53593e+06 max 1.53593e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1535926
Ave neighs/atom = 191.99075
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 = 253.258185629662, Press = 0.678466296603959
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  -58435.026     -58435.026     -58696.844     -58696.844      253.22092      253.22092      45212.583      45212.583      2432.8385      2432.8385    
     16000  -58432.339     -58432.339     -58691.829     -58691.829      250.96967      250.96967      45241.416      45241.416     -115.18521     -115.18521    
Loop time of 787.282 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 218.689 hours/ns, 1.270 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 785.36     | 785.36     | 785.36     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34464    | 0.34464    | 0.34464    |   0.0 |  0.04
Output  | 0.00023914 | 0.00023914 | 0.00023914 |   0.0 |  0.00
Modify  | 1.4025     | 1.4025     | 1.4025     |   0.0 |  0.18
Other   |            | 0.1724     |            |       |  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:  1.53789e+06 ave 1.53789e+06 max 1.53789e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1537888
Ave neighs/atom = 192.236
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 = 253.35513084395, Press = 7.16653314062789
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  -58432.339     -58432.339     -58691.829     -58691.829      250.96967      250.96967      45241.416      45241.416     -115.18521     -115.18521    
     17000  -58429.049     -58429.049     -58697.418     -58697.418      259.55624      259.55624      45260.636      45260.636     -2156.0826     -2156.0826    
Loop time of 792.742 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 220.206 hours/ns, 1.261 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 790.81     | 790.81     | 790.81     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34542    | 0.34542    | 0.34542    |   0.0 |  0.04
Output  | 0.00023985 | 0.00023985 | 0.00023985 |   0.0 |  0.00
Modify  | 1.4117     | 1.4117     | 1.4117     |   0.0 |  0.18
Other   |            | 0.1755     |            |       |  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:  1.53753e+06 ave 1.53753e+06 max 1.53753e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1537532
Ave neighs/atom = 192.1915
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 = 253.358057962288, Press = -0.759819890691777
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  -58429.049     -58429.049     -58697.418     -58697.418      259.55624      259.55624      45260.636      45260.636     -2156.0826     -2156.0826    
     18000  -58431.903     -58431.903     -58695.628     -58695.628      255.06484      255.06484      45210.83       45210.83       2722.9683      2722.9683    
Loop time of 788.041 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 218.900 hours/ns, 1.269 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 786.12     | 786.12     | 786.12     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34548    | 0.34548    | 0.34548    |   0.0 |  0.04
Output  | 0.00023827 | 0.00023827 | 0.00023827 |   0.0 |  0.00
Modify  | 1.4028     | 1.4028     | 1.4028     |   0.0 |  0.18
Other   |            | 0.1736     |            |       |  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:  1.53599e+06 ave 1.53599e+06 max 1.53599e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1535990
Ave neighs/atom = 191.99875
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 = 253.450042206692, Press = 0.735746630273456
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  -58431.903     -58431.903     -58695.628     -58695.628      255.06484      255.06484      45210.83       45210.83       2722.9683      2722.9683    
     19000  -58430.702     -58430.702     -58693.865     -58693.865      254.52232      254.52232      45246.64       45246.64      -674.12172     -674.12172    
Loop time of 792.474 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 220.132 hours/ns, 1.262 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 790.53     | 790.53     | 790.53     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34577    | 0.34577    | 0.34577    |   0.0 |  0.04
Output  | 0.00023536 | 0.00023536 | 0.00023536 |   0.0 |  0.00
Modify  | 1.4226     | 1.4226     | 1.4226     |   0.0 |  0.18
Other   |            | 0.1745     |            |       |  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:  1.53779e+06 ave 1.53779e+06 max 1.53779e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1537794
Ave neighs/atom = 192.22425
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 = 253.462312098582, Press = 8.50166319068479
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  -58430.702     -58430.702     -58693.865     -58693.865      254.52232      254.52232      45246.64       45246.64      -674.12172     -674.12172    
     20000  -58435.999     -58435.999     -58695.552     -58695.552      251.02966      251.02966      45260.201      45260.201     -2165.3938     -2165.3938    
Loop time of 787.959 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 218.878 hours/ns, 1.269 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 786.04     | 786.04     | 786.04     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34386    | 0.34386    | 0.34386    |   0.0 |  0.04
Output  | 0.00029226 | 0.00029226 | 0.00029226 |   0.0 |  0.00
Modify  | 1.4003     | 1.4003     | 1.4003     |   0.0 |  0.18
Other   |            | 0.1735     |            |       |  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:  1.53669e+06 ave 1.53669e+06 max 1.53669e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536694
Ave neighs/atom = 192.08675
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 = 253.468981314905, Press = -1.0624069292433
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  -58435.999     -58435.999     -58695.552     -58695.552      251.02966      251.02966      45260.201      45260.201     -2165.3938     -2165.3938    
     21000  -58430.303     -58430.303     -58692.268     -58692.268      253.36365      253.36365      45224.348      45224.348      1632.6386      1632.6386    
Loop time of 792.034 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 220.009 hours/ns, 1.263 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 790.08     | 790.08     | 790.08     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34926    | 0.34926    | 0.34926    |   0.0 |  0.04
Output  | 0.00024177 | 0.00024177 | 0.00024177 |   0.0 |  0.00
Modify  | 1.4298     | 1.4298     | 1.4298     |   0.0 |  0.18
Other   |            | 0.1755     |            |       |  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:  1.53634e+06 ave 1.53634e+06 max 1.53634e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536342
Ave neighs/atom = 192.04275
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 = 253.474568593842, Press = 1.42799093097928
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  -58430.303     -58430.303     -58692.268     -58692.268      253.36365      253.36365      45224.348      45224.348      1632.6386      1632.6386    
     22000  -58425.358     -58425.358     -58691.739     -58691.739      257.63391      257.63391      45247.254      45247.254     -489.61943     -489.61943    
Loop time of 787.451 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 218.736 hours/ns, 1.270 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 785.52     | 785.52     | 785.52     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3462     | 0.3462     | 0.3462     |   0.0 |  0.04
Output  | 0.00024578 | 0.00024578 | 0.00024578 |   0.0 |  0.00
Modify  | 1.4067     | 1.4067     | 1.4067     |   0.0 |  0.18
Other   |            | 0.174      |            |       |  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:  1.53814e+06 ave 1.53814e+06 max 1.53814e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538142
Ave neighs/atom = 192.26775
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 = 253.456047832401, Press = 2.91408305906624
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  -58425.358     -58425.358     -58691.739     -58691.739      257.63391      257.63391      45247.254      45247.254     -489.61943     -489.61943    
     23000  -58433.725     -58433.725     -58695.31      -58695.31       252.99536      252.99536      45248.173      45248.173     -970.39094     -970.39094    
Loop time of 786.532 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 218.481 hours/ns, 1.271 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 784.61     | 784.61     | 784.61     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34715    | 0.34715    | 0.34715    |   0.0 |  0.04
Output  | 0.00031966 | 0.00031966 | 0.00031966 |   0.0 |  0.00
Modify  | 1.4054     | 1.4054     | 1.4054     |   0.0 |  0.18
Other   |            | 0.1736     |            |       |  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:  1.53699e+06 ave 1.53699e+06 max 1.53699e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536992
Ave neighs/atom = 192.124
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 = 253.488573561094, Press = 0.109199871294178
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  -58433.725     -58433.725     -58695.31      -58695.31       252.99536      252.99536      45248.173      45248.173     -970.39094     -970.39094    
     24000  -58431.682     -58431.682     -58693.284     -58693.284      253.01129      253.01129      45200.03       45200.03       3908.5902      3908.5902    
Loop time of 785.758 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.110 ns/day, 218.266 hours/ns, 1.273 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 783.83     | 783.83     | 783.83     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34471    | 0.34471    | 0.34471    |   0.0 |  0.04
Output  | 0.00024418 | 0.00024418 | 0.00024418 |   0.0 |  0.00
Modify  | 1.4092     | 1.4092     | 1.4092     |   0.0 |  0.18
Other   |            | 0.173      |            |       |  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:  1.53686e+06 ave 1.53686e+06 max 1.53686e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536860
Ave neighs/atom = 192.1075
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 = 253.477844533328, Press = 0.884434712790501
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  -58431.682     -58431.682     -58693.284     -58693.284      253.01129      253.01129      45200.03       45200.03       3908.5902      3908.5902    
     25000  -58439.946     -58439.946     -58697.681     -58697.681      249.27229      249.27229      45246.509      45246.509     -953.74432     -953.74432    
Loop time of 795.366 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 220.935 hours/ns, 1.257 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 793.43     | 793.43     | 793.43     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34415    | 0.34415    | 0.34415    |   0.0 |  0.04
Output  | 0.00028287 | 0.00028287 | 0.00028287 |   0.0 |  0.00
Modify  | 1.4183     | 1.4183     | 1.4183     |   0.0 |  0.18
Other   |            | 0.1759     |            |       |  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:  1.53931e+06 ave 1.53931e+06 max 1.53931e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1539314
Ave neighs/atom = 192.41425
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 = 253.419187433948, Press = 5.13325058324858
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  -58439.946     -58439.946     -58697.681     -58697.681      249.27229      249.27229      45246.509      45246.509     -953.74432     -953.74432    
     26000  -58434.277     -58434.277     -58697.713     -58697.713      254.78536      254.78536      45254.14       45254.14      -1691.6636     -1691.6636    
Loop time of 797.428 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.108 ns/day, 221.508 hours/ns, 1.254 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 795.48     | 795.48     | 795.48     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34566    | 0.34566    | 0.34566    |   0.0 |  0.04
Output  | 0.00024064 | 0.00024064 | 0.00024064 |   0.0 |  0.00
Modify  | 1.427      | 1.427      | 1.427      |   0.0 |  0.18
Other   |            | 0.175      |            |       |  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:  1.53643e+06 ave 1.53643e+06 max 1.53643e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536434
Ave neighs/atom = 192.05425
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 = 253.410022763556, Press = -0.56616810065375
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  -58434.277     -58434.277     -58697.713     -58697.713      254.78536      254.78536      45254.14       45254.14      -1691.6636     -1691.6636    
     27000  -58432.42      -58432.42      -58695.346     -58695.346      254.29173      254.29173      45222.009      45222.009      1619.0783      1619.0783    
Loop time of 801.504 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.108 ns/day, 222.640 hours/ns, 1.248 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 799.54     | 799.54     | 799.54     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34688    | 0.34688    | 0.34688    |   0.0 |  0.04
Output  | 0.00023385 | 0.00023385 | 0.00023385 |   0.0 |  0.00
Modify  | 1.4431     | 1.4431     | 1.4431     |   0.0 |  0.18
Other   |            | 0.1763     |            |       |  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:  1.53579e+06 ave 1.53579e+06 max 1.53579e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1535792
Ave neighs/atom = 191.974
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 = 253.410028942117, Press = 1.06728733713874
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  -58432.42      -58432.42      -58695.346     -58695.346      254.29173      254.29173      45222.009      45222.009      1619.0783      1619.0783    
     28000  -58432.712     -58432.712     -58692.751     -58692.751      251.50032      251.50032      45242.643      45242.643     -235.40949     -235.40949    
Loop time of 795.907 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 221.085 hours/ns, 1.256 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 793.96     | 793.96     | 793.96     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34477    | 0.34477    | 0.34477    |   0.0 |  0.04
Output  | 0.00024133 | 0.00024133 | 0.00024133 |   0.0 |  0.00
Modify  | 1.4309     | 1.4309     | 1.4309     |   0.0 |  0.18
Other   |            | 0.1757     |            |       |  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:  1.53724e+06 ave 1.53724e+06 max 1.53724e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1537238
Ave neighs/atom = 192.15475
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 = 253.446738134407, Press = 2.57926182773001
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  -58432.712     -58432.712     -58692.751     -58692.751      251.50032      251.50032      45242.643      45242.643     -235.40949     -235.40949    
     29000  -58434.81      -58434.81      -58692.767     -58692.767      249.48681      249.48681      45252.404      45252.404     -1236.9468     -1236.9468    
Loop time of 800.103 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.108 ns/day, 222.251 hours/ns, 1.250 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 798.14     | 798.14     | 798.14     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34964    | 0.34964    | 0.34964    |   0.0 |  0.04
Output  | 0.00023925 | 0.00023925 | 0.00023925 |   0.0 |  0.00
Modify  | 1.4397     | 1.4397     | 1.4397     |   0.0 |  0.18
Other   |            | 0.1762     |            |       |  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:  1.53656e+06 ave 1.53656e+06 max 1.53656e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536558
Ave neighs/atom = 192.06975
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 = 253.462860545549, Press = -0.272053945029625
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  -58434.81      -58434.81      -58692.767     -58692.767      249.48681      249.48681      45252.404      45252.404     -1236.9468     -1236.9468    
     30000  -58429.409     -58429.409     -58692.826     -58692.826      254.76725      254.76725      45199.637      45199.637      4044.1652      4044.1652    
Loop time of 791.031 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 219.731 hours/ns, 1.264 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 789.1      | 789.1      | 789.1      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34166    | 0.34166    | 0.34166    |   0.0 |  0.04
Output  | 0.00029656 | 0.00029656 | 0.00029656 |   0.0 |  0.00
Modify  | 1.4117     | 1.4117     | 1.4117     |   0.0 |  0.18
Other   |            | 0.1753     |            |       |  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:  1.53695e+06 ave 1.53695e+06 max 1.53695e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536950
Ave neighs/atom = 192.11875
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 = 253.480859981865, Press = 0.718620478055466
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  -58429.409     -58429.409     -58692.826     -58692.826      254.76725      254.76725      45199.637      45199.637      4044.1652      4044.1652    
     31000  -58434.318     -58434.318     -58694.163     -58694.163      251.31262      251.31262      45251.475      45251.475     -1123.3264     -1123.3264    
Loop time of 792.414 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 220.115 hours/ns, 1.262 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 790.47     | 790.47     | 790.47     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34383    | 0.34383    | 0.34383    |   0.0 |  0.04
Output  | 0.00024702 | 0.00024702 | 0.00024702 |   0.0 |  0.00
Modify  | 1.42       | 1.42       | 1.42       |   0.0 |  0.18
Other   |            | 0.1749     |            |       |  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 = 1539170
Ave neighs/atom = 192.39625
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 = 253.473975663633, Press = 4.2366407942231
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  -58434.318     -58434.318     -58694.163     -58694.163      251.31262      251.31262      45251.475      45251.475     -1123.3264     -1123.3264    
     32000  -58432.98      -58432.98      -58695.356     -58695.356      253.76079      253.76079      45252.919      45252.919     -1336.5664     -1336.5664    
Loop time of 796.306 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 221.196 hours/ns, 1.256 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 794.35     | 794.35     | 794.35     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34658    | 0.34658    | 0.34658    |   0.0 |  0.04
Output  | 0.00023855 | 0.00023855 | 0.00023855 |   0.0 |  0.00
Modify  | 1.4302     | 1.4302     | 1.4302     |   0.0 |  0.18
Other   |            | 0.1759     |            |       |  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:  1.53688e+06 ave 1.53688e+06 max 1.53688e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536878
Ave neighs/atom = 192.10975
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 = 253.459375293436, Press = -0.185795178243702
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  -58432.98      -58432.98      -58695.356     -58695.356      253.76079      253.76079      45252.919      45252.919     -1336.5664     -1336.5664    
     33000  -58430.93      -58430.93      -58694.082     -58694.082      254.51074      254.51074      45225.752      45225.752      1327.5589      1327.5589    
Loop time of 795.873 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 221.076 hours/ns, 1.256 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 793.94     | 793.94     | 793.94     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34392    | 0.34392    | 0.34392    |   0.0 |  0.04
Output  | 0.00024341 | 0.00024341 | 0.00024341 |   0.0 |  0.00
Modify  | 1.4148     | 1.4148     | 1.4148     |   0.0 |  0.18
Other   |            | 0.1727     |            |       |  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:  1.53647e+06 ave 1.53647e+06 max 1.53647e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536466
Ave neighs/atom = 192.05825
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 = 253.406987044359, Press = 0.979325062122455
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  -58430.93      -58430.93      -58694.082     -58694.082      254.51074      254.51074      45225.752      45225.752      1327.5589      1327.5589    
     34000  -58434.587     -58434.587     -58697.319     -58697.319      254.10477      254.10477      45245.007      45245.007     -599.29125     -599.29125    
Loop time of 810.055 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.107 ns/day, 225.015 hours/ns, 1.234 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 808.07     | 808.07     | 808.07     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34878    | 0.34878    | 0.34878    |   0.0 |  0.04
Output  | 0.00023915 | 0.00023915 | 0.00023915 |   0.0 |  0.00
Modify  | 1.4564     | 1.4564     | 1.4564     |   0.0 |  0.18
Other   |            | 0.1776     |            |       |  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:  1.53736e+06 ave 1.53736e+06 max 1.53736e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1537358
Ave neighs/atom = 192.16975
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 = 253.40082187639, Press = 2.0158609869085
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  -58434.587     -58434.587     -58697.319     -58697.319      254.10477      254.10477      45245.007      45245.007     -599.29125     -599.29125    
     35000  -58427.399     -58427.399     -58690.107     -58690.107      254.08193      254.08193      45255.22       45255.22      -1161.5879     -1161.5879    
Loop time of 805.651 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.107 ns/day, 223.792 hours/ns, 1.241 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 803.68     | 803.68     | 803.68     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34697    | 0.34697    | 0.34697    |   0.0 |  0.04
Output  | 0.00023601 | 0.00023601 | 0.00023601 |   0.0 |  0.00
Modify  | 1.4456     | 1.4456     | 1.4456     |   0.0 |  0.18
Other   |            | 0.1762     |            |       |  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:   1.5363e+06 ave  1.5363e+06 max  1.5363e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536298
Ave neighs/atom = 192.03725
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 = 253.394289024543, Press = -0.423416802096276
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  -58427.399     -58427.399     -58690.107     -58690.107      254.08193      254.08193      45255.22       45255.22      -1161.5879     -1161.5879    
     36000  -58430.34      -58430.34      -58690.925     -58690.925      252.02789      252.02789      45213.916      45213.916      2742.7391      2742.7391    
Loop time of 805.877 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.107 ns/day, 223.855 hours/ns, 1.241 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 803.91     | 803.91     | 803.91     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34698    | 0.34698    | 0.34698    |   0.0 |  0.04
Output  | 0.00023506 | 0.00023506 | 0.00023506 |   0.0 |  0.00
Modify  | 1.4458     | 1.4458     | 1.4458     |   0.0 |  0.18
Other   |            | 0.1771     |            |       |  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:  1.53672e+06 ave 1.53672e+06 max 1.53672e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536722
Ave neighs/atom = 192.09025
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 = 253.374284988029, Press = 1.06698951604363
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  -58430.34      -58430.34      -58690.925     -58690.925      252.02789      252.02789      45213.916      45213.916      2742.7391      2742.7391    
     37000  -58438.127     -58438.127     -58697.286     -58697.286      250.64842      250.64842      45251.05       45251.05      -1408.0098     -1408.0098    
Loop time of 809.077 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.107 ns/day, 224.744 hours/ns, 1.236 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 807.1      | 807.1      | 807.1      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3483     | 0.3483     | 0.3483     |   0.0 |  0.04
Output  | 0.00023313 | 0.00023313 | 0.00023313 |   0.0 |  0.00
Modify  | 1.4468     | 1.4468     | 1.4468     |   0.0 |  0.18
Other   |            | 0.177      |            |       |  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:  1.53887e+06 ave 1.53887e+06 max 1.53887e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1538866
Ave neighs/atom = 192.35825
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 = 253.345994770115, Press = 2.37424935942437
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  -58438.127     -58438.127     -58697.286     -58697.286      250.64842      250.64842      45251.05       45251.05      -1408.0098     -1408.0098    
     38000  -58432.242     -58432.242     -58695.649     -58695.649      254.75791      254.75791      45253.598      45253.598     -1414.3587     -1414.3587    
Loop time of 808.758 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.107 ns/day, 224.655 hours/ns, 1.236 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 806.78     | 806.78     | 806.78     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34742    | 0.34742    | 0.34742    |   0.0 |  0.04
Output  | 0.0021295  | 0.0021295  | 0.0021295  |   0.0 |  0.00
Modify  | 1.456      | 1.456      | 1.456      |   0.0 |  0.18
Other   |            | 0.1776     |            |       |  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:  1.53626e+06 ave 1.53626e+06 max 1.53626e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536264
Ave neighs/atom = 192.033
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 = 253.300489134516, Press = -0.664544288934259
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  -58432.242     -58432.242     -58695.649     -58695.649      254.75791      254.75791      45253.598      45253.598     -1414.3587     -1414.3587    
     39000  -58437.327     -58437.327     -58698.839     -58698.839      252.92417      252.92417      45213.356      45213.356      2266.6935      2266.6935    
Loop time of 806.507 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.107 ns/day, 224.030 hours/ns, 1.240 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 804.53     | 804.53     | 804.53     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34713    | 0.34713    | 0.34713    |   0.0 |  0.04
Output  | 0.00032051 | 0.00032051 | 0.00032051 |   0.0 |  0.00
Modify  | 1.4557     | 1.4557     | 1.4557     |   0.0 |  0.18
Other   |            | 0.1767     |            |       |  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:  1.53626e+06 ave 1.53626e+06 max 1.53626e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536256
Ave neighs/atom = 192.032
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 = 253.289660609145, Press = 1.04218655896383
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  -58437.327     -58437.327     -58698.839     -58698.839      252.92417      252.92417      45213.356      45213.356      2266.6935      2266.6935    
     40000  -58429.801     -58429.801     -58694.23      -58694.23       255.74608      255.74608      45251.729      45251.729     -1145.9032     -1145.9032    
Loop time of 803.858 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.107 ns/day, 223.294 hours/ns, 1.244 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 801.89     | 801.89     | 801.89     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.34581    | 0.34581    | 0.34581    |   0.0 |  0.04
Output  | 0.00023262 | 0.00023262 | 0.00023262 |   0.0 |  0.00
Modify  | 1.4427     | 1.4427     | 1.4427     |   0.0 |  0.18
Other   |            | 0.1765     |            |       |  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:  1.53784e+06 ave 1.53784e+06 max 1.53784e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1537836
Ave neighs/atom = 192.2295
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 = 253.257559985678, Press = 1.7289837876334
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  -58429.801     -58429.801     -58694.23      -58694.23       255.74608      255.74608      45251.729      45251.729     -1145.9032     -1145.9032    
     41000  -58430.573     -58430.573     -58696.198     -58696.198      256.90344      256.90344      45246.782      45246.782     -768.66322     -768.66322    
Loop time of 794.989 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.109 ns/day, 220.830 hours/ns, 1.258 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 793.06     | 793.06     | 793.06     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.33936    | 0.33936    | 0.33936    |   0.0 |  0.04
Output  | 0.00023442 | 0.00023442 | 0.00023442 |   0.0 |  0.00
Modify  | 1.4185     | 1.4185     | 1.4185     |   0.0 |  0.18
Other   |            | 0.1755     |            |       |  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:  1.53651e+06 ave 1.53651e+06 max 1.53651e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1536506
Ave neighs/atom = 192.06325
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
45239.535035842

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0