# 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 3.556477725505829*${_u_distance}
variable latticeconst_converted equal 3.556477725505829*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55647772550583
Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.564777 35.564777 35.564777)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0 0 0) to (35.564777 35.564777 35.564777)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

kim_interactions C

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions C
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_JeongLee_2020_PdC__MO_068985622065_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 44984.2287627534    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2287627534/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2287627534/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2287627534/(1*1*${_u_distance})
variable      V0_metal equal 44984.2287627534/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2287627534*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2287627534 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_068985622065_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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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         44984.229      44984.229      6214.8525      6214.8525    
      1000  -58413.98      -58413.98      -58673.076     -58673.076      250.58858      250.58858      45267.945      45267.945     -1354.3585     -1354.3585    
Loop time of 110.857 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.779 ns/day, 30.794 hours/ns, 9.021 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.53     | 110.53     | 110.53     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050095   | 0.050095   | 0.050095   |   0.0 |  0.05
Output  | 0.00018839 | 0.00018839 | 0.00018839 |   0.0 |  0.00
Modify  | 0.24536    | 0.24536    | 0.24536    |   0.0 |  0.22
Other   |            | 0.03024    |            |       |  0.03

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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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      250.58858      250.58858      45267.945      45267.945     -1354.3585     -1354.3585    
      2000  -58440.74      -58440.74      -58694.815     -58694.815      245.73172      245.73172      45245.981      45245.981     -808.93378     -808.93378    
Loop time of 139.659 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.619 ns/day, 38.794 hours/ns, 7.160 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.33     | 139.33     | 139.33     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050318   | 0.050318   | 0.050318   |   0.0 |  0.04
Output  | 0.00011483 | 0.00011483 | 0.00011483 |   0.0 |  0.00
Modify  | 0.24483    | 0.24483    | 0.24483    |   0.0 |  0.18
Other   |            | 0.02959    |            |       |  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:  1.51992e+06 ave 1.51992e+06 max 1.51992e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519920
Ave neighs/atom = 189.99
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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      245.73172      245.73172      45245.981      45245.981     -808.93378     -808.93378    
      3000  -58429.814     -58429.814     -58691.632     -58691.632      253.221        253.221        45228.841      45228.841      1279.3831      1279.3831    
Loop time of 140.068 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.908 hours/ns, 7.139 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.74     | 139.74     | 139.74     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050213   | 0.050213   | 0.050213   |   0.0 |  0.04
Output  | 0.00011567 | 0.00011567 | 0.00011567 |   0.0 |  0.00
Modify  | 0.24484    | 0.24484    | 0.24484    |   0.0 |  0.17
Other   |            | 0.0297     |            |       |  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:  1.51998e+06 ave 1.51998e+06 max 1.51998e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519976
Ave neighs/atom = 189.997
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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      253.221        253.221        45228.841      45228.841      1279.3831      1279.3831    
      4000  -58431.821     -58431.821     -58697.407     -58697.407      256.86536      256.86536      45244.473      45244.473     -673.76194     -673.76194    
Loop time of 140.127 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.924 hours/ns, 7.136 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.8      | 139.8      | 139.8      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05012    | 0.05012    | 0.05012    |   0.0 |  0.04
Output  | 0.00011248 | 0.00011248 | 0.00011248 |   0.0 |  0.00
Modify  | 0.24478    | 0.24478    | 0.24478    |   0.0 |  0.17
Other   |            | 0.03003    |            |       |  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:  1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519952
Ave neighs/atom = 189.994
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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      256.86536      256.86536      45244.473      45244.473     -673.76194     -673.76194    
      5000  -58436.266     -58436.266     -58695.165     -58695.165      250.39737      250.39737      45254.697      45254.697     -1636.9005     -1636.9005    
Loop time of 140.003 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.890 hours/ns, 7.143 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.68     | 139.68     | 139.68     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050104   | 0.050104   | 0.050104   |   0.0 |  0.04
Output  | 8.8006e-05 | 8.8006e-05 | 8.8006e-05 |   0.0 |  0.00
Modify  | 0.24587    | 0.24587    | 0.24587    |   0.0 |  0.18
Other   |            | 0.02968    |            |       |  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:  1.51994e+06 ave 1.51994e+06 max 1.51994e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519942
Ave neighs/atom = 189.99275
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 = 252.761056629355, Press = -54.1804525531867
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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      250.39737      250.39737      45254.697      45254.697     -1636.9005     -1636.9005    
      6000  -58427.707     -58427.707     -58692.575     -58692.575      256.17034      256.17034      45207.705      45207.705      3332.0354      3332.0354    
Loop time of 140.191 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.616 ns/day, 38.942 hours/ns, 7.133 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.86     | 139.86     | 139.86     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050067   | 0.050067   | 0.050067   |   0.0 |  0.04
Output  | 9.0621e-05 | 9.0621e-05 | 9.0621e-05 |   0.0 |  0.00
Modify  | 0.25462    | 0.25462    | 0.25462    |   0.0 |  0.18
Other   |            | 0.0297     |            |       |  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:  1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519954
Ave neighs/atom = 189.99425
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 = 252.854750836479, Press = -1.00146976383586
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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      256.17034      256.17034      45207.705      45207.705      3332.0354      3332.0354    
      7000  -58437.373     -58437.373     -58695.545     -58695.545      249.69496      249.69496      45236.382      45236.382      90.565071      90.565071    
Loop time of 140.321 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.616 ns/day, 38.978 hours/ns, 7.126 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.99     | 139.99     | 139.99     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050132   | 0.050132   | 0.050132   |   0.0 |  0.04
Output  | 9.0731e-05 | 9.0731e-05 | 9.0731e-05 |   0.0 |  0.00
Modify  | 0.25465    | 0.25465    | 0.25465    |   0.0 |  0.18
Other   |            | 0.02958    |            |       |  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:  1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519968
Ave neighs/atom = 189.996
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 = 253.01067143205, Press = 53.6420742422309
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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      249.69496      249.69496      45236.382      45236.382      90.565071      90.565071    
      8000  -58429.487     -58429.487     -58694.631     -58694.631      256.43746      256.43746      45256.048      45256.048     -1592.1528     -1592.1528    
Loop time of 140.226 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.616 ns/day, 38.952 hours/ns, 7.131 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.89     | 139.89     | 139.89     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050133   | 0.050133   | 0.050133   |   0.0 |  0.04
Output  | 9.1081e-05 | 9.1081e-05 | 9.1081e-05 |   0.0 |  0.00
Modify  | 0.25481    | 0.25481    | 0.25481    |   0.0 |  0.18
Other   |            | 0.02965    |            |       |  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:  1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519956
Ave neighs/atom = 189.9945
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 = 253.117493723195, Press = 1.30414335406583
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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      256.43746      256.43746      45256.048      45256.048     -1592.1528     -1592.1528    
      9000  -58433.67      -58433.67      -58693.078     -58693.078      250.88947      250.88947      45228.884      45228.884      1101.9575      1101.9575    
Loop time of 140.184 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.616 ns/day, 38.940 hours/ns, 7.133 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.85     | 139.85     | 139.85     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04987    | 0.04987    | 0.04987    |   0.0 |  0.04
Output  | 9.1543e-05 | 9.1543e-05 | 9.1543e-05 |   0.0 |  0.00
Modify  | 0.25488    | 0.25488    | 0.25488    |   0.0 |  0.18
Other   |            | 0.02977    |            |       |  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:  1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519958
Ave neighs/atom = 189.99475
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 = 253.040544701948, Press = 4.96548131826411
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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      250.88947      250.88947      45228.884      45228.884      1101.9575      1101.9575    
     10000  -58435.559     -58435.559     -58697.41      -58697.41       253.252        253.252        45239.164      45239.164     -187.20543     -187.20543    
Loop time of 140.451 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.615 ns/day, 39.014 hours/ns, 7.120 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.12     | 140.12     | 140.12     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050038   | 0.050038   | 0.050038   |   0.0 |  0.04
Output  | 9.2485e-05 | 9.2485e-05 | 9.2485e-05 |   0.0 |  0.00
Modify  | 0.25472    | 0.25472    | 0.25472    |   0.0 |  0.18
Other   |            | 0.03014    |            |       |  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:  1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519960
Ave neighs/atom = 189.995
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 = 253.12593317678, Press = 9.6237551612967
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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       253.252        253.252        45239.164      45239.164     -187.20543     -187.20543    
     11000  -58427.913     -58427.913     -58691.773     -58691.773      255.19527      255.19527      45253.906      45253.906     -1158.3798     -1158.3798    
Loop time of 140.236 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.616 ns/day, 38.954 hours/ns, 7.131 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.9      | 139.9      | 139.9      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050159   | 0.050159   | 0.050159   |   0.0 |  0.04
Output  | 9.2324e-05 | 9.2324e-05 | 9.2324e-05 |   0.0 |  0.00
Modify  | 0.25459    | 0.25459    | 0.25459    |   0.0 |  0.18
Other   |            | 0.02966    |            |       |  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:  1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519960
Ave neighs/atom = 189.995
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 = 253.108392450639, Press = 0.496878045115741
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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      255.19527      255.19527      45253.906      45253.906     -1158.3798     -1158.3798    
     12000  -58434.499     -58434.499     -58695.488     -58695.488      252.41931      252.41931      45212.88       45212.88       2451.5242      2451.5242    
Loop time of 140.414 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.615 ns/day, 39.004 hours/ns, 7.122 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.08     | 140.08     | 140.08     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050163   | 0.050163   | 0.050163   |   0.0 |  0.04
Output  | 9.1592e-05 | 9.1592e-05 | 9.1592e-05 |   0.0 |  0.00
Modify  | 0.25431    | 0.25431    | 0.25431    |   0.0 |  0.18
Other   |            | 0.02971    |            |       |  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:  1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519964
Ave neighs/atom = 189.9955
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 = 253.225215053373, Press = 2.34298041368551
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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     -58695.488     -58695.488      252.41931      252.41931      45212.88       45212.88       2451.5242      2451.5242    
     13000  -58434.278     -58434.278     -58695.643     -58695.643      252.78252      252.78252      45244.055      45244.055     -605.39618     -605.39618    
Loop time of 140.144 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.929 hours/ns, 7.136 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.81     | 139.81     | 139.81     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049848   | 0.049848   | 0.049848   |   0.0 |  0.04
Output  | 9.4658e-05 | 9.4658e-05 | 9.4658e-05 |   0.0 |  0.00
Modify  | 0.25448    | 0.25448    | 0.25448    |   0.0 |  0.18
Other   |            | 0.02977    |            |       |  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:  1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519960
Ave neighs/atom = 189.995
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 = 253.299119294081, Press = 11.3914837208933
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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  -58434.278     -58434.278     -58695.643     -58695.643      252.78252      252.78252      45244.055      45244.055     -605.39618     -605.39618    
     14000  -58431.342     -58431.342     -58694.177     -58694.177      254.20419      254.20419      45265.645      45265.645     -2512.8832     -2512.8832    
Loop time of 140.462 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.615 ns/day, 39.017 hours/ns, 7.119 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.13     | 140.13     | 140.13     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050137   | 0.050137   | 0.050137   |   0.0 |  0.04
Output  | 9.1493e-05 | 9.1493e-05 | 9.1493e-05 |   0.0 |  0.00
Modify  | 0.2546     | 0.2546     | 0.2546     |   0.0 |  0.18
Other   |            | 0.02964    |            |       |  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:  1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519972
Ave neighs/atom = 189.9965
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 = 253.273774109351, Press = -2.03747370225745
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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     -58694.177     -58694.177      254.20419      254.20419      45265.645      45265.645     -2512.8832     -2512.8832    
     15000  -58435.026     -58435.026     -58696.843     -58696.843      253.21956      253.21956      45212.585      45212.585      2432.8524      2432.8524    
Loop time of 140.339 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.616 ns/day, 38.983 hours/ns, 7.126 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140        | 140        | 140        |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049948   | 0.049948   | 0.049948   |   0.0 |  0.04
Output  | 9.2053e-05 | 9.2053e-05 | 9.2053e-05 |   0.0 |  0.00
Modify  | 0.25453    | 0.25453    | 0.25453    |   0.0 |  0.18
Other   |            | 0.02973    |            |       |  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:  1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519946
Ave neighs/atom = 189.99325
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 = 253.258165465461, Press = 0.679496144782091
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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     -58696.843     -58696.843      253.21956      253.21956      45212.585      45212.585      2432.8524      2432.8524    
     16000  -58432.339     -58432.339     -58691.823     -58691.823      250.96337      250.96337      45241.422      45241.422     -115.54011     -115.54011    
Loop time of 140.073 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.909 hours/ns, 7.139 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.74     | 139.74     | 139.74     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050323   | 0.050323   | 0.050323   |   0.0 |  0.04
Output  | 9.3306e-05 | 9.3306e-05 | 9.3306e-05 |   0.0 |  0.00
Modify  | 0.25432    | 0.25432    | 0.25432    |   0.0 |  0.18
Other   |            | 0.02967    |            |       |  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:  1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519964
Ave neighs/atom = 189.9955
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 = 253.355106078313, Press = 7.16706510443718
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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     -58691.823     -58691.823      250.96337      250.96337      45241.422      45241.422     -115.54011     -115.54011    
     17000  -58429.045     -58429.045     -58697.415     -58697.415      259.55786      259.55786      45260.634      45260.634     -2155.4201     -2155.4201    
Loop time of 140.244 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.616 ns/day, 38.957 hours/ns, 7.130 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.91     | 139.91     | 139.91     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049819   | 0.049819   | 0.049819   |   0.0 |  0.04
Output  | 9.2645e-05 | 9.2645e-05 | 9.2645e-05 |   0.0 |  0.00
Modify  | 0.25429    | 0.25429    | 0.25429    |   0.0 |  0.18
Other   |            | 0.02961    |            |       |  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:  1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519952
Ave neighs/atom = 189.994
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 = 253.358066799667, Press = -0.760212971850215
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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  -58429.045     -58429.045     -58697.415     -58697.415      259.55786      259.55786      45260.634      45260.634     -2155.4201     -2155.4201    
     18000  -58431.905     -58431.905     -58695.617     -58695.617      255.05269      255.05269      45210.817      45210.817      2724.719       2724.719     
Loop time of 140.206 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.616 ns/day, 38.946 hours/ns, 7.132 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.87     | 139.87     | 139.87     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050033   | 0.050033   | 0.050033   |   0.0 |  0.04
Output  | 9.5701e-05 | 9.5701e-05 | 9.5701e-05 |   0.0 |  0.00
Modify  | 0.25449    | 0.25449    | 0.25449    |   0.0 |  0.18
Other   |            | 0.02967    |            |       |  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:  1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519970
Ave neighs/atom = 189.99625
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 = 253.450027918509, Press = 0.739563351701887
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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  -58431.905     -58431.905     -58695.617     -58695.617      255.05269      255.05269      45210.817      45210.817      2724.719       2724.719     
     19000  -58430.696     -58430.696     -58693.841     -58693.841      254.50407      254.50407      45246.675      45246.675     -676.1926      -676.1926     
Loop time of 140.081 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.911 hours/ns, 7.139 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.75     | 139.75     | 139.75     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049911   | 0.049911   | 0.049911   |   0.0 |  0.04
Output  | 9.3065e-05 | 9.3065e-05 | 9.3065e-05 |   0.0 |  0.00
Modify  | 0.25444    | 0.25444    | 0.25444    |   0.0 |  0.18
Other   |            | 0.02966    |            |       |  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:  1.51998e+06 ave 1.51998e+06 max 1.51998e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519976
Ave neighs/atom = 189.997
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 = 253.462225810443, Press = 8.50176332203823
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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  -58430.696     -58430.696     -58693.841     -58693.841      254.50407      254.50407      45246.675      45246.675     -676.1926      -676.1926     
     20000  -58436.002     -58436.002     -58695.545     -58695.545      251.02078      251.02078      45260.201      45260.201     -2165.2476     -2165.2476    
Loop time of 140.332 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.616 ns/day, 38.981 hours/ns, 7.126 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140        | 140        | 140        |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050135   | 0.050135   | 0.050135   |   0.0 |  0.04
Output  | 9.529e-05  | 9.529e-05  | 9.529e-05  |   0.0 |  0.00
Modify  | 0.25443    | 0.25443    | 0.25443    |   0.0 |  0.18
Other   |            | 0.02956    |            |       |  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:  1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519954
Ave neighs/atom = 189.99425
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 = 253.468915445611, Press = -1.06508834958722
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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  -58436.002     -58436.002     -58695.545     -58695.545      251.02078      251.02078      45260.201      45260.201     -2165.2476     -2165.2476    
     21000  -58430.3       -58430.3       -58692.226     -58692.226      253.32528      253.32528      45224.351      45224.351      1633.8673      1633.8673    
Loop time of 140.308 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.616 ns/day, 38.974 hours/ns, 7.127 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.97     | 139.97     | 139.97     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05035    | 0.05035    | 0.05035    |   0.0 |  0.04
Output  | 9.2976e-05 | 9.2976e-05 | 9.2976e-05 |   0.0 |  0.00
Modify  | 0.25431    | 0.25431    | 0.25431    |   0.0 |  0.18
Other   |            | 0.02964    |            |       |  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:  1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519960
Ave neighs/atom = 189.995
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 = 253.474441362012, Press = 1.43075892992189
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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  -58430.3       -58430.3       -58692.226     -58692.226      253.32528      253.32528      45224.351      45224.351      1633.8673      1633.8673    
     22000  -58425.359     -58425.359     -58691.684     -58691.684      257.57903      257.57903      45247.254      45247.254     -486.68916     -486.68916    
Loop time of 139.955 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.876 hours/ns, 7.145 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.62     | 139.62     | 139.62     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050298   | 0.050298   | 0.050298   |   0.0 |  0.04
Output  | 9.7044e-05 | 9.7044e-05 | 9.7044e-05 |   0.0 |  0.00
Modify  | 0.25417    | 0.25417    | 0.25417    |   0.0 |  0.18
Other   |            | 0.02959    |            |       |  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:  1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519970
Ave neighs/atom = 189.99625
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 = 253.455803019567, Press = 2.91140691591513
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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  -58425.359     -58425.359     -58691.684     -58691.684      257.57903      257.57903      45247.254      45247.254     -486.68916     -486.68916    
     23000  -58433.728     -58433.728     -58695.448     -58695.448      253.12589      253.12589      45248.15       45248.15      -976.71545     -976.71545    
Loop time of 140.11 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.919 hours/ns, 7.137 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.78     | 139.78     | 139.78     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049875   | 0.049875   | 0.049875   |   0.0 |  0.04
Output  | 9.3917e-05 | 9.3917e-05 | 9.3917e-05 |   0.0 |  0.00
Modify  | 0.25439    | 0.25439    | 0.25439    |   0.0 |  0.18
Other   |            | 0.0297     |            |       |  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:  1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519960
Ave neighs/atom = 189.995
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 = 253.488442583977, Press = 0.109308367594986
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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  -58433.728     -58433.728     -58695.448     -58695.448      253.12589      253.12589      45248.15       45248.15      -976.71545     -976.71545    
     24000  -58431.683     -58431.683     -58693.18      -58693.18       252.90995      252.90995      45200.06       45200.06       3910.1484      3910.1484    
Loop time of 140.183 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.616 ns/day, 38.940 hours/ns, 7.134 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.85     | 139.85     | 139.85     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04988    | 0.04988    | 0.04988    |   0.0 |  0.04
Output  | 9.3627e-05 | 9.3627e-05 | 9.3627e-05 |   0.0 |  0.00
Modify  | 0.25451    | 0.25451    | 0.25451    |   0.0 |  0.18
Other   |            | 0.02969    |            |       |  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:  1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519960
Ave neighs/atom = 189.995
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 = 253.477604231618, Press = 0.875760763744911
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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  -58431.683     -58431.683     -58693.18      -58693.18       252.90995      252.90995      45200.06       45200.06       3910.1484      3910.1484    
     25000  -58439.967     -58439.967     -58697.786     -58697.786      249.35291      249.35291      45246.461      45246.461     -956.87329     -956.87329    
Loop time of 140.227 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.616 ns/day, 38.952 hours/ns, 7.131 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.89     | 139.89     | 139.89     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.05003    | 0.05003    | 0.05003    |   0.0 |  0.04
Output  | 9.2084e-05 | 9.2084e-05 | 9.2084e-05 |   0.0 |  0.00
Modify  | 0.25454    | 0.25454    | 0.25454    |   0.0 |  0.18
Other   |            | 0.02963    |            |       |  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:  1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519968
Ave neighs/atom = 189.996
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 = 253.418994420668, Press = 5.13736463183543
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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  -58439.967     -58439.967     -58697.786     -58697.786      249.35291      249.35291      45246.461      45246.461     -956.87329     -956.87329    
     26000  -58434.292     -58434.292     -58697.773     -58697.773      254.82912      254.82912      45254.085      45254.085     -1690.5487     -1690.5487    
Loop time of 140.179 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.616 ns/day, 38.938 hours/ns, 7.134 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.84     | 139.84     | 139.84     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050274   | 0.050274   | 0.050274   |   0.0 |  0.04
Output  | 9.2845e-05 | 9.2845e-05 | 9.2845e-05 |   0.0 |  0.00
Modify  | 0.25489    | 0.25489    | 0.25489    |   0.0 |  0.18
Other   |            | 0.02959    |            |       |  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:  1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519956
Ave neighs/atom = 189.9945
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 = 253.40979239109, Press = -0.554635609537574
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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  -58434.292     -58434.292     -58697.773     -58697.773      254.82912      254.82912      45254.085      45254.085     -1690.5487     -1690.5487    
     27000  -58432.588     -58432.588     -58695.533     -58695.533      254.31014      254.31014      45222.163      45222.163      1588.5566      1588.5566    
Loop time of 140.119 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.617 ns/day, 38.922 hours/ns, 7.137 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.78     | 139.78     | 139.78     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050086   | 0.050086   | 0.050086   |   0.0 |  0.04
Output  | 9.9167e-05 | 9.9167e-05 | 9.9167e-05 |   0.0 |  0.00
Modify  | 0.25476    | 0.25476    | 0.25476    |   0.0 |  0.18
Other   |            | 0.02968    |            |       |  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:  1.51998e+06 ave 1.51998e+06 max 1.51998e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519980
Ave neighs/atom = 189.9975
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 = 253.408129519689, Press = 1.05229771455291
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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  -58432.588     -58432.588     -58695.533     -58695.533      254.31014      254.31014      45222.163      45222.163      1588.5566      1588.5566    
     28000  -58433.04      -58433.04      -58692.311     -58692.311      250.75718      250.75718      45242.342      45242.342     -209.03841     -209.03841    
Loop time of 140.216 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.616 ns/day, 38.949 hours/ns, 7.132 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.88     | 139.88     | 139.88     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04975    | 0.04975    | 0.04975    |   0.0 |  0.04
Output  | 9.6422e-05 | 9.6422e-05 | 9.6422e-05 |   0.0 |  0.00
Modify  | 0.25448    | 0.25448    | 0.25448    |   0.0 |  0.18
Other   |            | 0.02964    |            |       |  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:  1.51998e+06 ave 1.51998e+06 max 1.51998e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519978
Ave neighs/atom = 189.99725
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 = 253.444735937961, Press = 2.6057726340461
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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  -58433.04      -58433.04      -58692.311     -58692.311      250.75718      250.75718      45242.342      45242.342     -209.03841     -209.03841    
     29000  -58434.804     -58434.804     -58693.06      -58693.06       249.77609      249.77609      45253.828      45253.828     -1393.3814     -1393.3814    
Loop time of 140.434 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.615 ns/day, 39.009 hours/ns, 7.121 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.1      | 140.1      | 140.1      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050232   | 0.050232   | 0.050232   |   0.0 |  0.04
Output  | 9.8165e-05 | 9.8165e-05 | 9.8165e-05 |   0.0 |  0.00
Modify  | 0.25479    | 0.25479    | 0.25479    |   0.0 |  0.18
Other   |            | 0.02961    |            |       |  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:  1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519966
Ave neighs/atom = 189.99575
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 = 253.460190862676, Press = -0.380576041787889
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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  -58434.804     -58434.804     -58693.06      -58693.06       249.77609      249.77609      45253.828      45253.828     -1393.3814     -1393.3814    
     30000  -58430.519     -58430.519     -58693.605     -58693.605      254.44765      254.44765      45195.671      45195.671      4357.4326      4357.4326    
Loop time of 140.405 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.615 ns/day, 39.002 hours/ns, 7.122 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.07     | 140.07     | 140.07     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050157   | 0.050157   | 0.050157   |   0.0 |  0.04
Output  | 9.8586e-05 | 9.8586e-05 | 9.8586e-05 |   0.0 |  0.00
Modify  | 0.255      | 0.255      | 0.255      |   0.0 |  0.18
Other   |            | 0.02971    |            |       |  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:  1.51994e+06 ave 1.51994e+06 max 1.51994e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519944
Ave neighs/atom = 189.993
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 = 253.477093067376, Press = 0.732072285366706
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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  -58430.519     -58430.519     -58693.605     -58693.605      254.44765      254.44765      45195.671      45195.671      4357.4326      4357.4326    
     31000  -58433.033     -58433.033     -58694.073     -58694.073      252.46858      252.46858      45251.917      45251.917     -1153.7877     -1153.7877    
Loop time of 140.614 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.614 ns/day, 39.059 hours/ns, 7.112 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.28     | 140.28     | 140.28     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050317   | 0.050317   | 0.050317   |   0.0 |  0.04
Output  | 9.4568e-05 | 9.4568e-05 | 9.4568e-05 |   0.0 |  0.00
Modify  | 0.25508    | 0.25508    | 0.25508    |   0.0 |  0.18
Other   |            | 0.02967    |            |       |  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:  1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519966
Ave neighs/atom = 189.99575
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 = 253.46853651214, Press = 4.06614434094344
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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  -58433.033     -58433.033     -58694.073     -58694.073      252.46858      252.46858      45251.917      45251.917     -1153.7877     -1153.7877    
     32000  -58434.449     -58434.449     -58697.94      -58697.94       254.83904      254.83904      45252.192      45252.192     -1420.0366     -1420.0366    
Loop time of 140.417 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.615 ns/day, 39.005 hours/ns, 7.122 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.08     | 140.08     | 140.08     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050243   | 0.050243   | 0.050243   |   0.0 |  0.04
Output  | 9.4007e-05 | 9.4007e-05 | 9.4007e-05 |   0.0 |  0.00
Modify  | 0.25504    | 0.25504    | 0.25504    |   0.0 |  0.18
Other   |            | 0.02959    |            |       |  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:  1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519958
Ave neighs/atom = 189.99475
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 = 253.455132265845, Press = -0.229623843223859
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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  -58434.449     -58434.449     -58697.94      -58697.94       254.83904      254.83904      45252.192      45252.192     -1420.0366     -1420.0366    
     33000  -58428.751     -58428.751     -58692.293     -58692.293      254.88827      254.88827      45224.022      45224.022      1697.3837      1697.3837    
Loop time of 140.581 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.615 ns/day, 39.050 hours/ns, 7.113 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.25     | 140.25     | 140.25     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050134   | 0.050134   | 0.050134   |   0.0 |  0.04
Output  | 9.4969e-05 | 9.4969e-05 | 9.4969e-05 |   0.0 |  0.00
Modify  | 0.2551     | 0.2551     | 0.2551     |   0.0 |  0.18
Other   |            | 0.02971    |            |       |  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:  1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519952
Ave neighs/atom = 189.994
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 = 253.434243132962, Press = 1.12988624673464
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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  -58428.751     -58428.751     -58692.293     -58692.293      254.88827      254.88827      45224.022      45224.022      1697.3837      1697.3837    
     34000  -58432.899     -58432.899     -58696.615     -58696.615      255.05661      255.05661      45248.906      45248.906     -965.90145     -965.90145    
Loop time of 140.56 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.615 ns/day, 39.044 hours/ns, 7.114 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.23     | 140.23     | 140.23     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050055   | 0.050055   | 0.050055   |   0.0 |  0.04
Output  | 9.6081e-05 | 9.6081e-05 | 9.6081e-05 |   0.0 |  0.00
Modify  | 0.25499    | 0.25499    | 0.25499    |   0.0 |  0.18
Other   |            | 0.02969    |            |       |  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:  1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519958
Ave neighs/atom = 189.99475
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 = 253.431088015283, Press = 2.08154436722808
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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  -58432.899     -58432.899     -58696.615     -58696.615      255.05661      255.05661      45248.906      45248.906     -965.90145     -965.90145    
     35000  -58426.885     -58426.885     -58692.566     -58692.566      256.9571       256.9571       45255.556      45255.556     -1365.0064     -1365.0064    
Loop time of 140.531 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.615 ns/day, 39.036 hours/ns, 7.116 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.2      | 140.2      | 140.2      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050309   | 0.050309   | 0.050309   |   0.0 |  0.04
Output  | 9.3927e-05 | 9.3927e-05 | 9.3927e-05 |   0.0 |  0.00
Modify  | 0.25512    | 0.25512    | 0.25512    |   0.0 |  0.18
Other   |            | 0.0297     |            |       |  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:  1.51993e+06 ave 1.51993e+06 max 1.51993e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519930
Ave neighs/atom = 189.99125
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 = 253.470963636494, Press = -0.96125443152489
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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  -58426.885     -58426.885     -58692.566     -58692.566      256.9571       256.9571       45255.556      45255.556     -1365.0064     -1365.0064    
     36000  -58432.856     -58432.856     -58694.694     -58694.694      253.23951      253.23951      45163.57       45163.57       7402.6445      7402.6445    
Loop time of 140.405 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.615 ns/day, 39.001 hours/ns, 7.122 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.07     | 140.07     | 140.07     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050109   | 0.050109   | 0.050109   |   0.0 |  0.04
Output  | 9.4128e-05 | 9.4128e-05 | 9.4128e-05 |   0.0 |  0.00
Modify  | 0.25511    | 0.25511    | 0.25511    |   0.0 |  0.18
Other   |            | 0.02964    |            |       |  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:  1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519958
Ave neighs/atom = 189.99475
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 = 253.473376168495, Press = 1.95372817694243
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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  -58432.856     -58432.856     -58694.694     -58694.694      253.23951      253.23951      45163.57       45163.57       7402.6445      7402.6445    
     37000  -58429.195     -58429.195     -58689.75      -58689.75       251.99956      251.99956      45264.999      45264.999     -2202.7754     -2202.7754    
Loop time of 140.631 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.614 ns/day, 39.064 hours/ns, 7.111 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.3      | 140.3      | 140.3      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050519   | 0.050519   | 0.050519   |   0.0 |  0.04
Output  | 9.3887e-05 | 9.3887e-05 | 9.3887e-05 |   0.0 |  0.00
Modify  | 0.25482    | 0.25482    | 0.25482    |   0.0 |  0.18
Other   |            | 0.0297     |            |       |  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:  1.51998e+06 ave 1.51998e+06 max 1.51998e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519982
Ave neighs/atom = 189.99775
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 = 253.504232837852, Press = 3.10389282468771
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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  -58429.195     -58429.195     -58689.75      -58689.75       251.99956      251.99956      45264.999      45264.999     -2202.7754     -2202.7754    
     38000  -58432.149     -58432.149     -58695.788     -58695.788      254.98178      254.98178      45250.18       45250.18      -1086.7433     -1086.7433    
Loop time of 140.622 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.614 ns/day, 39.062 hours/ns, 7.111 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.29     | 140.29     | 140.29     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050151   | 0.050151   | 0.050151   |   0.0 |  0.04
Output  | 0.00019387 | 0.00019387 | 0.00019387 |   0.0 |  0.00
Modify  | 0.25517    | 0.25517    | 0.25517    |   0.0 |  0.18
Other   |            | 0.02973    |            |       |  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:  1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519946
Ave neighs/atom = 189.99325
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 = 253.49182012293, Press = -0.499957668251435
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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  -58432.149     -58432.149     -58695.788     -58695.788      254.98178      254.98178      45250.18       45250.18      -1086.7433     -1086.7433    
     39000  -58438.64      -58438.64      -58698.919     -58698.919      251.73216      251.73216      45217.86       45217.86       1712.5005      1712.5005    
Loop time of 140.509 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.615 ns/day, 39.030 hours/ns, 7.117 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.17     | 140.17     | 140.17     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.050195   | 0.050195   | 0.050195   |   0.0 |  0.04
Output  | 9.1632e-05 | 9.1632e-05 | 9.1632e-05 |   0.0 |  0.00
Modify  | 0.25437    | 0.25437    | 0.25437    |   0.0 |  0.18
Other   |            | 0.02932    |            |       |  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:  1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519972
Ave neighs/atom = 189.9965
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 = 253.465688491834, Press = 1.29748608831954
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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  -58438.64      -58438.64      -58698.919     -58698.919      251.73216      251.73216      45217.86       45217.86       1712.5005      1712.5005    
     40000  -58430.561     -58430.561     -58691.444     -58691.444      252.31693      252.31693      45251.023      45251.023     -900.72846     -900.72846    
Loop time of 140.746 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.614 ns/day, 39.096 hours/ns, 7.105 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.42     | 140.42     | 140.42     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049908   | 0.049908   | 0.049908   |   0.0 |  0.04
Output  | 9.2224e-05 | 9.2224e-05 | 9.2224e-05 |   0.0 |  0.00
Modify  | 0.25285    | 0.25285    | 0.25285    |   0.0 |  0.18
Other   |            | 0.02745    |            |       |  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:  1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519964
Ave neighs/atom = 189.9955
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 = 253.445049509061, Press = 1.66962219378361
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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  -58430.561     -58430.561     -58691.444     -58691.444      252.31693      252.31693      45251.023      45251.023     -900.72846     -900.72846    
     41000  -58437.64      -58437.64      -58696.359     -58696.359      250.22412      250.22412      45241.779      45241.779     -442.54662     -442.54662    
Loop time of 141.655 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.610 ns/day, 39.349 hours/ns, 7.059 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.32     | 141.32     | 141.32     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049673   | 0.049673   | 0.049673   |   0.0 |  0.04
Output  | 7.956e-05  | 7.956e-05  | 7.956e-05  |   0.0 |  0.00
Modify  | 0.25345    | 0.25345    | 0.25345    |   0.0 |  0.18
Other   |            | 0.0278     |            |       |  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:  1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519954
Ave neighs/atom = 189.99425
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 = 253.405859627814, Press = -0.225066111370589
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     41000  -58437.64      -58437.64      -58696.359     -58696.359      250.22412      250.22412      45241.779      45241.779     -442.54662     -442.54662    
     42000  -58430.49      -58430.49      -58693.781     -58693.781      254.64557      254.64557      45203.438      45203.438      3563.0003      3563.0003    
Loop time of 141.634 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.610 ns/day, 39.343 hours/ns, 7.060 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.3      | 141.3      | 141.3      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049637   | 0.049637   | 0.049637   |   0.0 |  0.04
Output  | 9.3025e-05 | 9.3025e-05 | 9.3025e-05 |   0.0 |  0.00
Modify  | 0.25394    | 0.25394    | 0.25394    |   0.0 |  0.18
Other   |            | 0.02739    |            |       |  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:  1.51998e+06 ave 1.51998e+06 max 1.51998e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519984
Ave neighs/atom = 189.998
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 = 253.37331153968, Press = 1.97232778547997
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     42000  -58430.49      -58430.49      -58693.781     -58693.781      254.64557      254.64557      45203.438      45203.438      3563.0003      3563.0003    
     43000  -58430.048     -58430.048     -58692.943     -58692.943      254.26255      254.26255      45277.818      45277.818     -3553.7846     -3553.7846    
Loop time of 141.269 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.612 ns/day, 39.241 hours/ns, 7.079 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.94     | 140.94     | 140.94     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04938    | 0.04938    | 0.04938    |   0.0 |  0.03
Output  | 9.6833e-05 | 9.6833e-05 | 9.6833e-05 |   0.0 |  0.00
Modify  | 0.25331    | 0.25331    | 0.25331    |   0.0 |  0.18
Other   |            | 0.02745    |            |       |  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:  1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519966
Ave neighs/atom = 189.99575
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 = 253.354028799575, Press = 2.39025917554625
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     43000  -58430.048     -58430.048     -58692.943     -58692.943      254.26255      254.26255      45277.818      45277.818     -3553.7846     -3553.7846    
     44000  -58434.392     -58434.392     -58696.825     -58696.825      253.81459      253.81459      45241.285      45241.285     -358.05823     -358.05823    
Loop time of 140.997 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.613 ns/day, 39.166 hours/ns, 7.092 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.67     | 140.67     | 140.67     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049222   | 0.049222   | 0.049222   |   0.0 |  0.03
Output  | 9.3306e-05 | 9.3306e-05 | 9.3306e-05 |   0.0 |  0.00
Modify  | 0.25359    | 0.25359    | 0.25359    |   0.0 |  0.18
Other   |            | 0.0275     |            |       |  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:  1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519946
Ave neighs/atom = 189.99325
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 = 253.35452358932, Press = -0.285938937544416
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     44000  -58434.392     -58434.392     -58696.825     -58696.825      253.81459      253.81459      45241.285      45241.285     -358.05823     -358.05823    
     45000  -58429.989     -58429.989     -58690.236     -58690.236      251.70146      251.70146      45225.503      45225.503      1588.4963      1588.4963    
Loop time of 140.964 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.613 ns/day, 39.157 hours/ns, 7.094 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.63     | 140.63     | 140.63     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049638   | 0.049638   | 0.049638   |   0.0 |  0.04
Output  | 9.0782e-05 | 9.0782e-05 | 9.0782e-05 |   0.0 |  0.00
Modify  | 0.25295    | 0.25295    | 0.25295    |   0.0 |  0.18
Other   |            | 0.02743    |            |       |  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:  1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519952
Ave neighs/atom = 189.994
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 = 253.347368963077, Press = 1.32829963624881
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     45000  -58429.989     -58429.989     -58690.236     -58690.236      251.70146      251.70146      45225.503      45225.503      1588.4963      1588.4963    
     46000  -58434.115     -58434.115     -58692.841     -58692.841      250.23006      250.23006      45253.504      45253.504     -1311.6542     -1311.6542    
Loop time of 140.852 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.613 ns/day, 39.125 hours/ns, 7.100 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.52     | 140.52     | 140.52     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049327   | 0.049327   | 0.049327   |   0.0 |  0.04
Output  | 9.9638e-05 | 9.9638e-05 | 9.9638e-05 |   0.0 |  0.00
Modify  | 0.25251    | 0.25251    | 0.25251    |   0.0 |  0.18
Other   |            | 0.02743    |            |       |  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:  1.51994e+06 ave 1.51994e+06 max 1.51994e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519936
Ave neighs/atom = 189.992
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 = 253.313384284741, Press = 1.36369968444459
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     46000  -58434.115     -58434.115     -58692.841     -58692.841      250.23006      250.23006      45253.504      45253.504     -1311.6542     -1311.6542    
     47000  -58433.334     -58433.334     -58697.851     -58697.851      255.83045      255.83045      45240.877      45240.877     -275.00097     -275.00097    
Loop time of 140.941 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.613 ns/day, 39.150 hours/ns, 7.095 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.61     | 140.61     | 140.61     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049467   | 0.049467   | 0.049467   |   0.0 |  0.04
Output  | 9.0099e-05 | 9.0099e-05 | 9.0099e-05 |   0.0 |  0.00
Modify  | 0.25277    | 0.25277    | 0.25277    |   0.0 |  0.18
Other   |            | 0.0274     |            |       |  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:  1.51995e+06 ave 1.51995e+06 max 1.51995e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519954
Ave neighs/atom = 189.99425
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 = 253.312277136505, Press = -0.545902315612481
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 12.14 | 12.14 | 12.14 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     47000  -58433.334     -58433.334     -58697.851     -58697.851      255.83045      255.83045      45240.877      45240.877     -275.00097     -275.00097    
     48000  -58426.772     -58426.772     -58692.162     -58692.162      256.67526      256.67526      45202.004      45202.004      3893.3018      3893.3018    
Loop time of 141.027 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.613 ns/day, 39.174 hours/ns, 7.091 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.7      | 140.7      | 140.7      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049507   | 0.049507   | 0.049507   |   0.0 |  0.04
Output  | 8.8307e-05 | 8.8307e-05 | 8.8307e-05 |   0.0 |  0.00
Modify  | 0.25255    | 0.25255    | 0.25255    |   0.0 |  0.18
Other   |            | 0.02742    |            |       |  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:  1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519962
Ave neighs/atom = 189.99525
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 = 253.326166650117, Press = 2.04341022698167
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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   
     48000  -58426.772     -58426.772     -58692.162     -58692.162      256.67526      256.67526      45202.004      45202.004      3893.3018      3893.3018    
     49000  -58436.887     -58436.887     -58698.188     -58698.188      252.72099      252.72099      45270.428      45270.428     -3296.6965     -3296.6965    
Loop time of 141.022 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.613 ns/day, 39.173 hours/ns, 7.091 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.69     | 140.69     | 140.69     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049455   | 0.049455   | 0.049455   |   0.0 |  0.04
Output  | 9.6351e-05 | 9.6351e-05 | 9.6351e-05 |   0.0 |  0.00
Modify  | 0.25217    | 0.25217    | 0.25217    |   0.0 |  0.18
Other   |            | 0.02735    |            |       |  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:  1.51996e+06 ave 1.51996e+06 max 1.51996e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519964
Ave neighs/atom = 189.9955
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 = 253.329772154171, Press = 1.80484112620222
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      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   
     49000  -58436.887     -58436.887     -58698.188     -58698.188      252.72099      252.72099      45270.428      45270.428     -3296.6965     -3296.6965    
     50000  -58429.306     -58429.306     -58692.791     -58692.791      254.83326      254.83326      45241.589      45241.589     -28.195835     -28.195835    
Loop time of 140.994 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.613 ns/day, 39.165 hours/ns, 7.092 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.66     | 140.66     | 140.66     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.049197   | 0.049197   | 0.049197   |   0.0 |  0.03
Output  | 8.8587e-05 | 8.8587e-05 | 8.8587e-05 |   0.0 |  0.00
Modify  | 0.25298    | 0.25298    | 0.25298    |   0.0 |  0.18
Other   |            | 0.02738    |            |       |  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:  1.51997e+06 ave 1.51997e+06 max 1.51997e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1519972
Ave neighs/atom = 189.9965
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
45239.670620237

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0