# 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 3.1638794839382167*${_u_distance}
variable latticeconst_converted equal 3.1638794839382167*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.16387948393822
Lattice spacing in x,y,z = 3.1638795 3.1638795 3.1638795
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (31.638795 31.638795 31.638795)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  using lattice units in orthogonal box = (0 0 0) to (31.638795 31.638795 31.638795)
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 183.84*${_u_mass}
variable mass_converted equal 183.84*1

kim_interactions W

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

kim interactions W
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LeeBaskesKim_2001_W__MO_227263111062_001
pair_coeff * * W
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 183.84

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 31670.8556605788    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31670.8556605788/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 31670.8556605788/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 31670.8556605788/(1*1*${_u_distance})
variable      V0_metal equal 31670.8556605788/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 31670.8556605788*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 31670.8556605788 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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_227263111062_001#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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -17249.42      -17249.42      -17320         -17320          273.15         273.15         31670.856      31670.856      2380.3073      2380.3073    
      1000  -17177.23      -17177.23      -17249.026     -17249.026      277.85769      277.85769      31764.349      31764.349      1372.3486      1372.3486    
Loop time of 13.1294 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.581 ns/day, 3.647 hours/ns, 76.165 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.052     | 13.052     | 13.052     |   0.0 | 99.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011478   | 0.011478   | 0.011478   |   0.0 |  0.09
Output  | 0.00014673 | 0.00014673 | 0.00014673 |   0.0 |  0.00
Modify  | 0.060513   | 0.060513   | 0.060513   |   0.0 |  0.46
Other   |            | 0.005191   |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -17177.23      -17177.23      -17249.026     -17249.026      277.85769      277.85769      31764.349      31764.349      1372.3486      1372.3486    
      2000  -17176.484     -17176.484     -17247.017     -17247.017      272.96808      272.96808      31750.79       31750.79       2782.9063      2782.9063    
Loop time of 18.0275 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.793 ns/day, 5.008 hours/ns, 55.471 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    | 17.951     | 17.951     | 17.951     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01138    | 0.01138    | 0.01138    |   0.0 |  0.06
Output  | 4.301e-05  | 4.301e-05  | 4.301e-05  |   0.0 |  0.00
Modify  | 0.059844   | 0.059844   | 0.059844   |   0.0 |  0.33
Other   |            | 0.005001   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -17176.484     -17176.484     -17247.017     -17247.017      272.96808      272.96808      31750.79       31750.79       2782.9063      2782.9063    
      3000  -17178.779     -17178.779     -17253.995     -17253.995      291.09193      291.09193      31755.269      31755.269      1479.9692      1479.9692    
Loop time of 18.008 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.798 ns/day, 5.002 hours/ns, 55.531 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    | 17.931     | 17.931     | 17.931     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011429   | 0.011429   | 0.011429   |   0.0 |  0.06
Output  | 0.00010665 | 0.00010665 | 0.00010665 |   0.0 |  0.00
Modify  | 0.059956   | 0.059956   | 0.059956   |   0.0 |  0.33
Other   |            | 0.005041   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -17178.779     -17178.779     -17253.995     -17253.995      291.09193      291.09193      31755.269      31755.269      1479.9692      1479.9692    
      4000  -17177.003     -17177.003     -17243.188     -17243.188      256.14606      256.14606      31760.818      31760.818      2101.844       2101.844     
Loop time of 18.0336 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.791 ns/day, 5.009 hours/ns, 55.452 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    | 17.957     | 17.957     | 17.957     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011635   | 0.011635   | 0.011635   |   0.0 |  0.06
Output  | 4.1237e-05 | 4.1237e-05 | 4.1237e-05 |   0.0 |  0.00
Modify  | 0.060193   | 0.060193   | 0.060193   |   0.0 |  0.33
Other   |            | 0.005077   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -17177.003     -17177.003     -17243.188     -17243.188      256.14606      256.14606      31760.818      31760.818      2101.844       2101.844     
      5000  -17177.843     -17177.843     -17252.804     -17252.804      290.10681      290.10681      31762.461      31762.461      1166.0572      1166.0572    
Loop time of 18.1359 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.764 ns/day, 5.038 hours/ns, 55.139 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    | 18.059     | 18.059     | 18.059     |   0.0 | 99.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011543   | 0.011543   | 0.011543   |   0.0 |  0.06
Output  | 6.3959e-05 | 6.3959e-05 | 6.3959e-05 |   0.0 |  0.00
Modify  | 0.060287   | 0.060287   | 0.060287   |   0.0 |  0.33
Other   |            | 0.005052   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.76893790116, Press = -78.2574637047212
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -17177.843     -17177.843     -17252.804     -17252.804      290.10681      290.10681      31762.461      31762.461      1166.0572      1166.0572    
      6000  -17176.818     -17176.818     -17248.863     -17248.863      278.82126      278.82126      31781.712      31781.712     -419.52326     -419.52326    
Loop time of 18.0453 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.788 ns/day, 5.013 hours/ns, 55.416 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    | 17.967     | 17.967     | 17.967     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011461   | 0.011461   | 0.011461   |   0.0 |  0.06
Output  | 3.6058e-05 | 3.6058e-05 | 3.6058e-05 |   0.0 |  0.00
Modify  | 0.062144   | 0.062144   | 0.062144   |   0.0 |  0.34
Other   |            | 0.005034   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 272.864320775775, Press = -64.3140930585653
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -17176.818     -17176.818     -17248.863     -17248.863      278.82126      278.82126      31781.712      31781.712     -419.52326     -419.52326    
      7000  -17179.469     -17179.469     -17246.765     -17246.765      260.44198      260.44198      31787.78       31787.78      -976.96596     -976.96596    
Loop time of 18.0228 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.794 ns/day, 5.006 hours/ns, 55.485 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    | 17.944     | 17.944     | 17.944     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011429   | 0.011429   | 0.011429   |   0.0 |  0.06
Output  | 0.00010515 | 0.00010515 | 0.00010515 |   0.0 |  0.00
Modify  | 0.062176   | 0.062176   | 0.062176   |   0.0 |  0.34
Other   |            | 0.005399   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 272.073386059804, Press = 7.64127665856406
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -17179.469     -17179.469     -17246.765     -17246.765      260.44198      260.44198      31787.78       31787.78      -976.96596     -976.96596    
      8000  -17176.5       -17176.5       -17248.886     -17248.886      280.13855      280.13855      31761.887      31761.887      1460.348       1460.348     
Loop time of 18.0738 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.780 ns/day, 5.020 hours/ns, 55.329 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    | 17.991     | 17.991     | 17.991     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.012336   | 0.012336   | 0.012336   |   0.0 |  0.07
Output  | 0.00017347 | 0.00017347 | 0.00017347 |   0.0 |  0.00
Modify  | 0.063703   | 0.063703   | 0.063703   |   0.0 |  0.35
Other   |            | 0.006374   |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 272.76660085306, Press = -3.50890135579285
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -17176.5       -17176.5       -17248.886     -17248.886      280.13855      280.13855      31761.887      31761.887      1460.348       1460.348     
      9000  -17177.535     -17177.535     -17250.058     -17250.058      280.6703       280.6703       31745.195      31745.195      3184.0876      3184.0876    
Loop time of 18.0345 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.791 ns/day, 5.010 hours/ns, 55.449 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    | 17.953     | 17.953     | 17.953     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.012187   | 0.012187   | 0.012187   |   0.0 |  0.07
Output  | 3.7189e-05 | 3.7189e-05 | 3.7189e-05 |   0.0 |  0.00
Modify  | 0.063188   | 0.063188   | 0.063188   |   0.0 |  0.35
Other   |            | 0.005762   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 272.603937216167, Press = -1.11844224027912
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -17177.535     -17177.535     -17250.058     -17250.058      280.6703       280.6703       31745.195      31745.195      3184.0876      3184.0876    
     10000  -17176.565     -17176.565     -17251.833     -17251.833      291.29427      291.29427      31794.155      31794.155     -1691.1091     -1691.1091    
Loop time of 18.0347 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.791 ns/day, 5.010 hours/ns, 55.449 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    | 17.956     | 17.956     | 17.956     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01127    | 0.01127    | 0.01127    |   0.0 |  0.06
Output  | 3.3793e-05 | 3.3793e-05 | 3.3793e-05 |   0.0 |  0.00
Modify  | 0.06203    | 0.06203    | 0.06203    |   0.0 |  0.34
Other   |            | 0.005137   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 272.700259771519, Press = 5.86953950181082
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -17176.565     -17176.565     -17251.833     -17251.833      291.29427      291.29427      31794.155      31794.155     -1691.1091     -1691.1091    
     11000  -17176.743     -17176.743     -17247.262     -17247.262      272.91578      272.91578      31768.848      31768.848      939.09898      939.09898    
Loop time of 17.9836 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.804 ns/day, 4.995 hours/ns, 55.606 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    | 17.905     | 17.905     | 17.905     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011348   | 0.011348   | 0.011348   |   0.0 |  0.06
Output  | 6.4241e-05 | 6.4241e-05 | 6.4241e-05 |   0.0 |  0.00
Modify  | 0.062055   | 0.062055   | 0.062055   |   0.0 |  0.35
Other   |            | 0.00511    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 272.770784201616, Press = -1.00701904784269
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -17176.743     -17176.743     -17247.262     -17247.262      272.91578      272.91578      31768.848      31768.848      939.09898      939.09898    
     12000  -17177.593     -17177.593     -17249.649     -17249.649      278.86375      278.86375      31798.606      31798.606     -2184.1337     -2184.1337    
Loop time of 18.0415 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.789 ns/day, 5.012 hours/ns, 55.428 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    | 17.963     | 17.963     | 17.963     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01131    | 0.01131    | 0.01131    |   0.0 |  0.06
Output  | 2.9816e-05 | 2.9816e-05 | 2.9816e-05 |   0.0 |  0.00
Modify  | 0.062021   | 0.062021   | 0.062021   |   0.0 |  0.34
Other   |            | 0.005067   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 272.837373061328, Press = 1.8676057812562
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -17177.593     -17177.593     -17249.649     -17249.649      278.86375      278.86375      31798.606      31798.606     -2184.1337     -2184.1337    
     13000  -17175.905     -17175.905     -17247.877     -17247.877      278.54039      278.54039      31832.567      31832.567     -5370.8281     -5370.8281    
Loop time of 18.0609 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.784 ns/day, 5.017 hours/ns, 55.368 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    | 17.982     | 17.982     | 17.982     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011364   | 0.011364   | 0.011364   |   0.0 |  0.06
Output  | 6.5973e-05 | 6.5973e-05 | 6.5973e-05 |   0.0 |  0.00
Modify  | 0.062162   | 0.062162   | 0.062162   |   0.0 |  0.34
Other   |            | 0.00507    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 272.791737238837, Press = 3.05325502480506
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -17175.905     -17175.905     -17247.877     -17247.877      278.54039      278.54039      31832.567      31832.567     -5370.8281     -5370.8281    
     14000  -17178.793     -17178.793     -17249.523     -17249.523      273.73068      273.73068      31777.872      31777.872     -360.58719     -360.58719    
Loop time of 18.0151 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.796 ns/day, 5.004 hours/ns, 55.509 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    | 17.937     | 17.937     | 17.937     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011388   | 0.011388   | 0.011388   |   0.0 |  0.06
Output  | 0.00010922 | 0.00010922 | 0.00010922 |   0.0 |  0.00
Modify  | 0.061952   | 0.061952   | 0.061952   |   0.0 |  0.34
Other   |            | 0.005017   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 272.93348601537, Press = 4.63934479303496
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -17178.793     -17178.793     -17249.523     -17249.523      273.73068      273.73068      31777.872      31777.872     -360.58719     -360.58719    
     15000  -17177.081     -17177.081     -17247.683     -17247.683      273.23877      273.23877      31818.224      31818.224     -3931.5781     -3931.5781    
Loop time of 17.9851 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.804 ns/day, 4.996 hours/ns, 55.602 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    | 17.907     | 17.907     | 17.907     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011312   | 0.011312   | 0.011312   |   0.0 |  0.06
Output  | 4.0626e-05 | 4.0626e-05 | 4.0626e-05 |   0.0 |  0.00
Modify  | 0.061894   | 0.061894   | 0.061894   |   0.0 |  0.34
Other   |            | 0.005029   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 272.901855411353, Press = -0.0317620227519232
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -17177.081     -17177.081     -17247.683     -17247.683      273.23877      273.23877      31818.224      31818.224     -3931.5781     -3931.5781    
     16000  -17180.843     -17180.843     -17247.833     -17247.833      259.25995      259.25995      31814.937      31814.937     -3761.0724     -3761.0724    
Loop time of 18.0232 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.794 ns/day, 5.006 hours/ns, 55.484 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    | 17.945     | 17.945     | 17.945     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011109   | 0.011109   | 0.011109   |   0.0 |  0.06
Output  | 3.0417e-05 | 3.0417e-05 | 3.0417e-05 |   0.0 |  0.00
Modify  | 0.061667   | 0.061667   | 0.061667   |   0.0 |  0.34
Other   |            | 0.004998   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 272.783677723578, Press = 4.63749474700139
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -17180.843     -17180.843     -17247.833     -17247.833      259.25995      259.25995      31814.937      31814.937     -3761.0724     -3761.0724    
     17000  -17176.69      -17176.69      -17251.703     -17251.703      290.30747      290.30747      31783.578      31783.578     -949.26648     -949.26648    
Loop time of 18.0846 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.778 ns/day, 5.024 hours/ns, 55.296 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    | 18.007     | 18.007     | 18.007     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01122    | 0.01122    | 0.01122    |   0.0 |  0.06
Output  | 3.0406e-05 | 3.0406e-05 | 3.0406e-05 |   0.0 |  0.00
Modify  | 0.06181    | 0.06181    | 0.06181    |   0.0 |  0.34
Other   |            | 0.004901   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 272.651786940906, Press = 6.82712293168967
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -17176.69      -17176.69      -17251.703     -17251.703      290.30747      290.30747      31783.578      31783.578     -949.26648     -949.26648    
     18000  -17177.819     -17177.819     -17249.286     -17249.286      276.58644      276.58644      31790.942      31790.942     -1344.2452     -1344.2452    
Loop time of 18.0689 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.782 ns/day, 5.019 hours/ns, 55.344 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    | 17.991     | 17.991     | 17.991     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011277   | 0.011277   | 0.011277   |   0.0 |  0.06
Output  | 2.9285e-05 | 2.9285e-05 | 2.9285e-05 |   0.0 |  0.00
Modify  | 0.061966   | 0.061966   | 0.061966   |   0.0 |  0.34
Other   |            | 0.005039   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 272.534511970059, Press = 2.84347736725813
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -17177.819     -17177.819     -17249.286     -17249.286      276.58644      276.58644      31790.942      31790.942     -1344.2452     -1344.2452    
     19000  -17177.18      -17177.18      -17246.725     -17246.725      269.14286      269.14286      31795.431      31795.431     -1638.775      -1638.775     
Loop time of 18.0269 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.793 ns/day, 5.007 hours/ns, 55.473 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    | 17.947     | 17.947     | 17.947     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011694   | 0.011694   | 0.011694   |   0.0 |  0.06
Output  | 0.00010786 | 0.00010786 | 0.00010786 |   0.0 |  0.00
Modify  | 0.062558   | 0.062558   | 0.062558   |   0.0 |  0.35
Other   |            | 0.005446   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 272.55512081529, Press = -0.247258416280246
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -17177.18      -17177.18      -17246.725     -17246.725      269.14286      269.14286      31795.431      31795.431     -1638.775      -1638.775     
     20000  -17177.73      -17177.73      -17250.695     -17250.695      282.38228      282.38228      31770.656      31770.656      445.74299      445.74299    
Loop time of 17.9526 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.813 ns/day, 4.987 hours/ns, 55.702 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    | 17.874     | 17.874     | 17.874     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011339   | 0.011339   | 0.011339   |   0.0 |  0.06
Output  | 3.3052e-05 | 3.3052e-05 | 3.3052e-05 |   0.0 |  0.00
Modify  | 0.062062   | 0.062062   | 0.062062   |   0.0 |  0.35
Other   |            | 0.005035   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 272.727008945047, Press = 1.72041579132297
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -17177.73      -17177.73      -17250.695     -17250.695      282.38228      282.38228      31770.656      31770.656      445.74299      445.74299    
     21000  -17178.031     -17178.031     -17249.473     -17249.473      276.48635      276.48635      31789.452      31789.452     -1242.5947     -1242.5947    
Loop time of 18.0491 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.787 ns/day, 5.014 hours/ns, 55.405 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    | 17.97      | 17.97      | 17.97      |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011396   | 0.011396   | 0.011396   |   0.0 |  0.06
Output  | 5.3731e-05 | 5.3731e-05 | 5.3731e-05 |   0.0 |  0.00
Modify  | 0.062108   | 0.062108   | 0.062108   |   0.0 |  0.34
Other   |            | 0.005022   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 272.72614511789, Press = 1.92957079877199
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -17178.031     -17178.031     -17249.473     -17249.473      276.48635      276.48635      31789.452      31789.452     -1242.5947     -1242.5947    
     22000  -17171.724     -17171.724     -17244.966     -17244.966      283.45465      283.45465      31790.279      31790.279     -850.05203     -850.05203    
Loop time of 18.026 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.793 ns/day, 5.007 hours/ns, 55.476 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    | 17.948     | 17.948     | 17.948     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011276   | 0.011276   | 0.011276   |   0.0 |  0.06
Output  | 3.0046e-05 | 3.0046e-05 | 3.0046e-05 |   0.0 |  0.00
Modify  | 0.061844   | 0.061844   | 0.061844   |   0.0 |  0.34
Other   |            | 0.004954   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 272.867130701088, Press = 2.72859431792627
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -17171.724     -17171.724     -17244.966     -17244.966      283.45465      283.45465      31790.279      31790.279     -850.05203     -850.05203    
     23000  -17180.375     -17180.375     -17249.678     -17249.678      268.21171      268.21171      31791.433      31791.433     -1655.3572     -1655.3572    
Loop time of 18.0166 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.796 ns/day, 5.005 hours/ns, 55.505 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    | 17.939     | 17.939     | 17.939     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011062   | 0.011062   | 0.011062   |   0.0 |  0.06
Output  | 6.5322e-05 | 6.5322e-05 | 6.5322e-05 |   0.0 |  0.00
Modify  | 0.06154    | 0.06154    | 0.06154    |   0.0 |  0.34
Other   |            | 0.004897   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 272.934008941147, Press = 1.68931441780543
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -17180.375     -17180.375     -17249.678     -17249.678      268.21171      268.21171      31791.433      31791.433     -1655.3572     -1655.3572    
     24000  -17176.024     -17176.024     -17242.971     -17242.971      259.09457      259.09457      31805.401      31805.401     -2315.1932     -2315.1932    
Loop time of 17.9998 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.800 ns/day, 5.000 hours/ns, 55.556 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    | 17.922     | 17.922     | 17.922     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011225   | 0.011225   | 0.011225   |   0.0 |  0.06
Output  | 6.0944e-05 | 6.0944e-05 | 6.0944e-05 |   0.0 |  0.00
Modify  | 0.061853   | 0.061853   | 0.061853   |   0.0 |  0.34
Other   |            | 0.00494    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 272.930800543181, Press = 1.4641548553821
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -17176.024     -17176.024     -17242.971     -17242.971      259.09457      259.09457      31805.401      31805.401     -2315.1932     -2315.1932    
     25000  -17178.202     -17178.202     -17249.062     -17249.062      274.23463      274.23463      31805.667      31805.667     -2850.6524     -2850.6524    
Loop time of 17.9809 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.805 ns/day, 4.995 hours/ns, 55.615 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    | 17.903     | 17.903     | 17.903     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011114   | 0.011114   | 0.011114   |   0.0 |  0.06
Output  | 3.0527e-05 | 3.0527e-05 | 3.0527e-05 |   0.0 |  0.00
Modify  | 0.06172    | 0.06172    | 0.06172    |   0.0 |  0.34
Other   |            | 0.004964   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 272.912472699761, Press = 0.868561176387338
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -17178.202     -17178.202     -17249.062     -17249.062      274.23463      274.23463      31805.667      31805.667     -2850.6524     -2850.6524    
     26000  -17177.824     -17177.824     -17245.593     -17245.593      262.27177      262.27177      31773.359      31773.359      615.11837      615.11837    
Loop time of 18.0255 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.793 ns/day, 5.007 hours/ns, 55.477 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    | 17.948     | 17.948     | 17.948     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011143   | 0.011143   | 0.011143   |   0.0 |  0.06
Output  | 3.1709e-05 | 3.1709e-05 | 3.1709e-05 |   0.0 |  0.00
Modify  | 0.061648   | 0.061648   | 0.061648   |   0.0 |  0.34
Other   |            | 0.004908   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 272.990393514537, Press = 2.1607992323749
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -17177.824     -17177.824     -17245.593     -17245.593      262.27177      262.27177      31773.359      31773.359      615.11837      615.11837    
     27000  -17177.402     -17177.402     -17245.399     -17245.399      263.15515      263.15515      31765.629      31765.629      1335.2106      1335.2106    
Loop time of 18.01 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.797 ns/day, 5.003 hours/ns, 55.525 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    | 17.932     | 17.932     | 17.932     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011166   | 0.011166   | 0.011166   |   0.0 |  0.06
Output  | 5.89e-05   | 5.89e-05   | 5.89e-05   |   0.0 |  0.00
Modify  | 0.061701   | 0.061701   | 0.061701   |   0.0 |  0.34
Other   |            | 0.004919   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.032083674871, Press = 2.41147147247948
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -17177.402     -17177.402     -17245.399     -17245.399      263.15515      263.15515      31765.629      31765.629      1335.2106      1335.2106    
     28000  -17174.001     -17174.001     -17246.835     -17246.835      281.87515      281.87515      31773.681      31773.681      539.67198      539.67198    
Loop time of 18.0146 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.796 ns/day, 5.004 hours/ns, 55.510 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    | 17.937     | 17.937     | 17.937     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011133   | 0.011133   | 0.011133   |   0.0 |  0.06
Output  | 3.2841e-05 | 3.2841e-05 | 3.2841e-05 |   0.0 |  0.00
Modify  | 0.061757   | 0.061757   | 0.061757   |   0.0 |  0.34
Other   |            | 0.004938   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.173297241573, Press = 1.63396521045284
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -17174.001     -17174.001     -17246.835     -17246.835      281.87515      281.87515      31773.681      31773.681      539.67198      539.67198    
     29000  -17177.507     -17177.507     -17246.059     -17246.059      265.30432      265.30432      31756.51       31756.51       2208.9533      2208.9533    
Loop time of 18.0753 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.780 ns/day, 5.021 hours/ns, 55.324 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    | 17.997     | 17.997     | 17.997     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011402   | 0.011402   | 0.011402   |   0.0 |  0.06
Output  | 3.0878e-05 | 3.0878e-05 | 3.0878e-05 |   0.0 |  0.00
Modify  | 0.062139   | 0.062139   | 0.062139   |   0.0 |  0.34
Other   |            | 0.005008   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.228568002099, Press = 0.405198147570034
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -17177.507     -17177.507     -17246.059     -17246.059      265.30432      265.30432      31756.51       31756.51       2208.9533      2208.9533    
     30000  -17177.574     -17177.574     -17246.59      -17246.59       267.09931      267.09931      31783.269      31783.269     -434.41979     -434.41979    
Loop time of 18.0939 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.775 ns/day, 5.026 hours/ns, 55.267 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    | 18.016     | 18.016     | 18.016     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011229   | 0.011229   | 0.011229   |   0.0 |  0.06
Output  | 3.0808e-05 | 3.0808e-05 | 3.0808e-05 |   0.0 |  0.00
Modify  | 0.061997   | 0.061997   | 0.061997   |   0.0 |  0.34
Other   |            | 0.004932   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.237001033648, Press = 1.88070699394858
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -17177.574     -17177.574     -17246.59      -17246.59       267.09931      267.09931      31783.269      31783.269     -434.41979     -434.41979    
     31000  -17177.549     -17177.549     -17251.841     -17251.841      287.51661      287.51661      31767.212      31767.212      636.65838      636.65838    
Loop time of 18.1112 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.771 ns/day, 5.031 hours/ns, 55.214 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    | 18.032     | 18.032     | 18.032     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011351   | 0.011351   | 0.011351   |   0.0 |  0.06
Output  | 3.0537e-05 | 3.0537e-05 | 3.0537e-05 |   0.0 |  0.00
Modify  | 0.062273   | 0.062273   | 0.062273   |   0.0 |  0.34
Other   |            | 0.005047   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.238748207193, Press = 2.62976769100059
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -17177.549     -17177.549     -17251.841     -17251.841      287.51661      287.51661      31767.212      31767.212      636.65838      636.65838    
     32000  -17176.386     -17176.386     -17244.799     -17244.799      264.7678       264.7678       31730.813      31730.813      4868.7958      4868.7958    
Loop time of 18.051 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.786 ns/day, 5.014 hours/ns, 55.399 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    | 17.973     | 17.973     | 17.973     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011205   | 0.011205   | 0.011205   |   0.0 |  0.06
Output  | 3.0667e-05 | 3.0667e-05 | 3.0667e-05 |   0.0 |  0.00
Modify  | 0.061907   | 0.061907   | 0.061907   |   0.0 |  0.34
Other   |            | 0.004948   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.229688521079, Press = 2.78951823978941
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -17176.386     -17176.386     -17244.799     -17244.799      264.7678       264.7678       31730.813      31730.813      4868.7958      4868.7958    
     33000  -17178.376     -17178.376     -17247.017     -17247.017      265.64562      265.64562      31774.301      31774.301      392.32602      392.32602    
Loop time of 18.1781 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.753 ns/day, 5.049 hours/ns, 55.011 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    | 18.098     | 18.098     | 18.098     |   0.0 | 99.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011687   | 0.011687   | 0.011687   |   0.0 |  0.06
Output  | 3.1269e-05 | 3.1269e-05 | 3.1269e-05 |   0.0 |  0.00
Modify  | 0.062785   | 0.062785   | 0.062785   |   0.0 |  0.35
Other   |            | 0.005573   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.20512487783, Press = 1.72757084082559
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -17178.376     -17178.376     -17247.017     -17247.017      265.64562      265.64562      31774.301      31774.301      392.32602      392.32602    
     34000  -17176.098     -17176.098     -17245.495     -17245.495      268.5711       268.5711       31764.266      31764.266      1464.1956      1464.1956    
Loop time of 18.2011 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.747 ns/day, 5.056 hours/ns, 54.942 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    | 18.119     | 18.119     | 18.119     |   0.0 | 99.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.012292   | 0.012292   | 0.012292   |   0.0 |  0.07
Output  | 7.9338e-05 | 7.9338e-05 | 7.9338e-05 |   0.0 |  0.00
Modify  | 0.063413   | 0.063413   | 0.063413   |   0.0 |  0.35
Other   |            | 0.006428   |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.213155330235, Press = 1.09355441682466
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -17176.098     -17176.098     -17245.495     -17245.495      268.5711       268.5711       31764.266      31764.266      1464.1956      1464.1956    
     35000  -17177.288     -17177.288     -17247.981     -17247.981      273.58844      273.58844      31762.695      31762.695      1507.0054      1507.0054    
Loop time of 18.1877 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.750 ns/day, 5.052 hours/ns, 54.982 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    | 18.104     | 18.104     | 18.104     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01263    | 0.01263    | 0.01263    |   0.0 |  0.07
Output  | 3.1439e-05 | 3.1439e-05 | 3.1439e-05 |   0.0 |  0.00
Modify  | 0.064058   | 0.064058   | 0.064058   |   0.0 |  0.35
Other   |            | 0.006845   |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.305242645251, Press = 3.25742166821165
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -17177.288     -17177.288     -17247.981     -17247.981      273.58844      273.58844      31762.695      31762.695      1507.0054      1507.0054    
     36000  -17178.394     -17178.394     -17245.628     -17245.628      260.20396      260.20396      31770.033      31770.033      870.43035      870.43035    
Loop time of 18.1643 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.757 ns/day, 5.046 hours/ns, 55.053 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    | 18.081     | 18.081     | 18.081     |   0.0 | 99.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.012616   | 0.012616   | 0.012616   |   0.0 |  0.07
Output  | 9.8875e-05 | 9.8875e-05 | 9.8875e-05 |   0.0 |  0.00
Modify  | 0.064088   | 0.064088   | 0.064088   |   0.0 |  0.35
Other   |            | 0.006889   |            |       |  0.04

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.303449084608, Press = 1.93165137367227
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -17178.394     -17178.394     -17245.628     -17245.628      260.20396      260.20396      31770.033      31770.033      870.43035      870.43035    
     37000  -17173.905     -17173.905     -17245.718     -17245.718      277.92338      277.92338      31755.656      31755.656      2383.0716      2383.0716    
Loop time of 18.0429 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.789 ns/day, 5.012 hours/ns, 55.424 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    | 17.965     | 17.965     | 17.965     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011135   | 0.011135   | 0.011135   |   0.0 |  0.06
Output  | 3.1199e-05 | 3.1199e-05 | 3.1199e-05 |   0.0 |  0.00
Modify  | 0.06168    | 0.06168    | 0.06168    |   0.0 |  0.34
Other   |            | 0.004871   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.38358440189, Press = 1.09061540313787
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -17173.905     -17173.905     -17245.718     -17245.718      277.92338      277.92338      31755.656      31755.656      2383.0716      2383.0716    
     38000  -17176.043     -17176.043     -17250.202     -17250.202      287.00186      287.00186      31782.087      31782.087     -589.78032     -589.78032    
Loop time of 18.143 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.762 ns/day, 5.040 hours/ns, 55.118 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    | 18.064     | 18.064     | 18.064     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011351   | 0.011351   | 0.011351   |   0.0 |  0.06
Output  | 7.6183e-05 | 7.6183e-05 | 7.6183e-05 |   0.0 |  0.00
Modify  | 0.062394   | 0.062394   | 0.062394   |   0.0 |  0.34
Other   |            | 0.004942   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.371069730377, Press = 0.514332134092841
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     38000  -17176.043     -17176.043     -17250.202     -17250.202      287.00186      287.00186      31782.087      31782.087     -589.78032     -589.78032    
     39000  -17177.532     -17177.532     -17246.509     -17246.509      266.94633      266.94633      31759.566      31759.566      1958.1881      1958.1881    
Loop time of 18.2213 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.742 ns/day, 5.061 hours/ns, 54.881 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    | 18.143     | 18.143     | 18.143     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011259   | 0.011259   | 0.011259   |   0.0 |  0.06
Output  | 6.5142e-05 | 6.5142e-05 | 6.5142e-05 |   0.0 |  0.00
Modify  | 0.062173   | 0.062173   | 0.062173   |   0.0 |  0.34
Other   |            | 0.004895   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.351438671467, Press = 0.993203813761413
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     39000  -17177.532     -17177.532     -17246.509     -17246.509      266.94633      266.94633      31759.566      31759.566      1958.1881      1958.1881    
     40000  -17178.341     -17178.341     -17248.343     -17248.343      270.91348      270.91348      31745.527      31745.527      3101.0563      3101.0563    
Loop time of 18.0882 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.777 ns/day, 5.025 hours/ns, 55.285 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    | 18.01      | 18.01      | 18.01      |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011178   | 0.011178   | 0.011178   |   0.0 |  0.06
Output  | 3.0947e-05 | 3.0947e-05 | 3.0947e-05 |   0.0 |  0.00
Modify  | 0.06196    | 0.06196    | 0.06196    |   0.0 |  0.34
Other   |            | 0.004956   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.366339127937, Press = 2.20250123239462
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     40000  -17178.341     -17178.341     -17248.343     -17248.343      270.91348      270.91348      31745.527      31745.527      3101.0563      3101.0563    
     41000  -17176.631     -17176.631     -17248.768     -17248.768      279.17755      279.17755      31757.792      31757.792      1900.5333      1900.5333    
Loop time of 18.2355 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.738 ns/day, 5.065 hours/ns, 54.838 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    | 18.156     | 18.156     | 18.156     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011458   | 0.011458   | 0.011458   |   0.0 |  0.06
Output  | 3.1368e-05 | 3.1368e-05 | 3.1368e-05 |   0.0 |  0.00
Modify  | 0.062674   | 0.062674   | 0.062674   |   0.0 |  0.34
Other   |            | 0.004989   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.393021972533, Press = 1.41101556117434
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     41000  -17176.631     -17176.631     -17248.768     -17248.768      279.17755      279.17755      31757.792      31757.792      1900.5333      1900.5333    
     42000  -17177.816     -17177.816     -17249.904     -17249.904      278.99056      278.99056      31737.271      31737.271      3831.2692      3831.2692    
Loop time of 18.1771 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.753 ns/day, 5.049 hours/ns, 55.014 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    | 18.099     | 18.099     | 18.099     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011218   | 0.011218   | 0.011218   |   0.0 |  0.06
Output  | 3.208e-05  | 3.208e-05  | 3.208e-05  |   0.0 |  0.00
Modify  | 0.062181   | 0.062181   | 0.062181   |   0.0 |  0.34
Other   |            | 0.004921   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.392401283487, Press = 0.920975771024589
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     42000  -17177.816     -17177.816     -17249.904     -17249.904      278.99056      278.99056      31737.271      31737.271      3831.2692      3831.2692    
     43000  -17175.877     -17175.877     -17246.661     -17246.661      273.94198      273.94198      31770.789      31770.789      725.41019      725.41019    
Loop time of 18.067 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.782 ns/day, 5.019 hours/ns, 55.350 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    | 17.989     | 17.989     | 17.989     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011113   | 0.011113   | 0.011113   |   0.0 |  0.06
Output  | 3.0708e-05 | 3.0708e-05 | 3.0708e-05 |   0.0 |  0.00
Modify  | 0.061781   | 0.061781   | 0.061781   |   0.0 |  0.34
Other   |            | 0.004904   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.387471607593, Press = 0.576936426799628
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     43000  -17175.877     -17175.877     -17246.661     -17246.661      273.94198      273.94198      31770.789      31770.789      725.41019      725.41019    
     44000  -17177.625     -17177.625     -17247.063     -17247.063      268.72937      268.72937      31780.165      31780.165     -169.57134     -169.57134    
Loop time of 18.1668 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.756 ns/day, 5.046 hours/ns, 55.046 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    | 18.088     | 18.088     | 18.088     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011254   | 0.011254   | 0.011254   |   0.0 |  0.06
Output  | 5.902e-05  | 5.902e-05  | 5.902e-05  |   0.0 |  0.00
Modify  | 0.062133   | 0.062133   | 0.062133   |   0.0 |  0.34
Other   |            | 0.004957   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.380225813707, Press = 0.675840055712018
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     44000  -17177.625     -17177.625     -17247.063     -17247.063      268.72937      268.72937      31780.165      31780.165     -169.57134     -169.57134    
     45000  -17177.243     -17177.243     -17250.757     -17250.757      284.50592      284.50592      31745.019      31745.019      2983.8007      2983.8007    
Loop time of 18.0706 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.781 ns/day, 5.020 hours/ns, 55.338 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    | 17.992     | 17.992     | 17.992     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011236   | 0.011236   | 0.011236   |   0.0 |  0.06
Output  | 7.7886e-05 | 7.7886e-05 | 7.7886e-05 |   0.0 |  0.00
Modify  | 0.062063   | 0.062063   | 0.062063   |   0.0 |  0.34
Other   |            | 0.004987   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.363207168515, Press = 1.61621112574992
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     45000  -17177.243     -17177.243     -17250.757     -17250.757      284.50592      284.50592      31745.019      31745.019      2983.8007      2983.8007    
     46000  -17177.325     -17177.325     -17246.733     -17246.733      268.6159       268.6159       31719.959      31719.959      5671.8531      5671.8531    
Loop time of 18.1026 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.773 ns/day, 5.029 hours/ns, 55.241 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    | 18.024     | 18.024     | 18.024     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011339   | 0.011339   | 0.011339   |   0.0 |  0.06
Output  | 4.319e-05  | 4.319e-05  | 4.319e-05  |   0.0 |  0.00
Modify  | 0.062113   | 0.062113   | 0.062113   |   0.0 |  0.34
Other   |            | 0.00497    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.382687429919, Press = 1.01951604992308
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     46000  -17177.325     -17177.325     -17246.733     -17246.733      268.6159       268.6159       31719.959      31719.959      5671.8531      5671.8531    
     47000  -17180.155     -17180.155     -17249.967     -17249.967      270.1813       270.1813       31756.084      31756.084      1949.1393      1949.1393    
Loop time of 18.11 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.771 ns/day, 5.031 hours/ns, 55.218 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    | 18.032     | 18.032     | 18.032     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011247   | 0.011247   | 0.011247   |   0.0 |  0.06
Output  | 3.1569e-05 | 3.1569e-05 | 3.1569e-05 |   0.0 |  0.00
Modify  | 0.062199   | 0.062199   | 0.062199   |   0.0 |  0.34
Other   |            | 0.004913   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.380205037448, Press = 0.539333188839329
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     47000  -17180.155     -17180.155     -17249.967     -17249.967      270.1813       270.1813       31756.084      31756.084      1949.1393      1949.1393    
     48000  -17178.108     -17178.108     -17247.42      -17247.42       268.2451       268.2451       31773.146      31773.146      438.14599      438.14599    
Loop time of 18.0853 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.777 ns/day, 5.024 hours/ns, 55.293 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    | 18.007     | 18.007     | 18.007     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011168   | 0.011168   | 0.011168   |   0.0 |  0.06
Output  | 3.8613e-05 | 3.8613e-05 | 3.8613e-05 |   0.0 |  0.00
Modify  | 0.061882   | 0.061882   | 0.061882   |   0.0 |  0.34
Other   |            | 0.004933   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.320497805195, Press = 1.18716990699259
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     48000  -17178.108     -17178.108     -17247.42      -17247.42       268.2451       268.2451       31773.146      31773.146      438.14599      438.14599    
     49000  -17178.319     -17178.319     -17247.73      -17247.73       268.62989      268.62989      31752.889      31752.889      2303.1433      2303.1433    
Loop time of 18.2074 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.745 ns/day, 5.058 hours/ns, 54.923 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    | 18.129     | 18.129     | 18.129     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011269   | 0.011269   | 0.011269   |   0.0 |  0.06
Output  | 3.0548e-05 | 3.0548e-05 | 3.0548e-05 |   0.0 |  0.00
Modify  | 0.062418   | 0.062418   | 0.062418   |   0.0 |  0.34
Other   |            | 0.005127   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.299945317152, Press = 1.6191615888319
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     49000  -17178.319     -17178.319     -17247.73      -17247.73       268.62989      268.62989      31752.889      31752.889      2303.1433      2303.1433    
     50000  -17175.873     -17175.873     -17246.102     -17246.102      271.79101      271.79101      31746.574      31746.574      3254.2187      3254.2187    
Loop time of 18.0604 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.784 ns/day, 5.017 hours/ns, 55.370 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    | 17.982     | 17.982     | 17.982     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011249   | 0.011249   | 0.011249   |   0.0 |  0.06
Output  | 3.1188e-05 | 3.1188e-05 | 3.1188e-05 |   0.0 |  0.00
Modify  | 0.061944   | 0.061944   | 0.061944   |   0.0 |  0.34
Other   |            | 0.004912   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.238889101155, Press = 0.897078521387066
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     50000  -17175.873     -17175.873     -17246.102     -17246.102      271.79101      271.79101      31746.574      31746.574      3254.2187      3254.2187    
     51000  -17180.858     -17180.858     -17251.314     -17251.314      272.6687       272.6687       31716.153      31716.153      5570.3117      5570.3117    
Loop time of 18.0288 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.792 ns/day, 5.008 hours/ns, 55.467 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    | 17.951     | 17.951     | 17.951     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011122   | 0.011122   | 0.011122   |   0.0 |  0.06
Output  | 5.898e-05  | 5.898e-05  | 5.898e-05  |   0.0 |  0.00
Modify  | 0.061679   | 0.061679   | 0.061679   |   0.0 |  0.34
Other   |            | 0.004922   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.220607935495, Press = 1.2756551304131
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     51000  -17180.858     -17180.858     -17251.314     -17251.314      272.6687       272.6687       31716.153      31716.153      5570.3117      5570.3117    
     52000  -17178.079     -17178.079     -17248.894     -17248.894      274.06237      274.06237      31752.06       31752.06       2474.6354      2474.6354    
Loop time of 18.0404 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.789 ns/day, 5.011 hours/ns, 55.431 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    | 17.962     | 17.962     | 17.962     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011129   | 0.011129   | 0.011129   |   0.0 |  0.06
Output  | 6.3909e-05 | 6.3909e-05 | 6.3909e-05 |   0.0 |  0.00
Modify  | 0.061841   | 0.061841   | 0.061841   |   0.0 |  0.34
Other   |            | 0.004909   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.194104490795, Press = 0.308389811918523
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     52000  -17178.079     -17178.079     -17248.894     -17248.894      274.06237      274.06237      31752.06       31752.06       2474.6354      2474.6354    
     53000  -17177.108     -17177.108     -17244.252     -17244.252      259.85261      259.85261      31761.661      31761.661      1917.8389      1917.8389    
Loop time of 18.0484 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.787 ns/day, 5.013 hours/ns, 55.407 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    | 17.97      | 17.97      | 17.97      |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011249   | 0.011249   | 0.011249   |   0.0 |  0.06
Output  | 4.1047e-05 | 4.1047e-05 | 4.1047e-05 |   0.0 |  0.00
Modify  | 0.06182    | 0.06182    | 0.06182    |   0.0 |  0.34
Other   |            | 0.004911   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.167683317512, Press = 1.24540142911671
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     53000  -17177.108     -17177.108     -17244.252     -17244.252      259.85261      259.85261      31761.661      31761.661      1917.8389      1917.8389    
     54000  -17182.078     -17182.078     -17249.95      -17249.95       262.67005      262.67005      31750.634      31750.634      2258.3288      2258.3288    
Loop time of 18.0382 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.790 ns/day, 5.011 hours/ns, 55.438 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    | 17.96      | 17.96      | 17.96      |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011151   | 0.011151   | 0.011151   |   0.0 |  0.06
Output  | 3.1308e-05 | 3.1308e-05 | 3.1308e-05 |   0.0 |  0.00
Modify  | 0.061825   | 0.061825   | 0.061825   |   0.0 |  0.34
Other   |            | 0.00491    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.137490213817, Press = 1.461798458234
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     54000  -17182.078     -17182.078     -17249.95      -17249.95       262.67005      262.67005      31750.634      31750.634      2258.3288      2258.3288    
     55000  -17175.861     -17175.861     -17246.862     -17246.862      274.78199      274.78199      31756.892      31756.892      2137.2276      2137.2276    
Loop time of 18.0636 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.783 ns/day, 5.018 hours/ns, 55.360 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    | 17.986     | 17.986     | 17.986     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011147   | 0.011147   | 0.011147   |   0.0 |  0.06
Output  | 3.0757e-05 | 3.0757e-05 | 3.0757e-05 |   0.0 |  0.00
Modify  | 0.061915   | 0.061915   | 0.061915   |   0.0 |  0.34
Other   |            | 0.004928   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.11421741906, Press = 1.01939003917909
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     55000  -17175.861     -17175.861     -17246.862     -17246.862      274.78199      274.78199      31756.892      31756.892      2137.2276      2137.2276    
     56000  -17178.465     -17178.465     -17247.84      -17247.84       268.4899       268.4899       31761.782      31761.782      1470.38        1470.38      
Loop time of 18.1644 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.757 ns/day, 5.046 hours/ns, 55.053 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    | 18.086     | 18.086     | 18.086     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011354   | 0.011354   | 0.011354   |   0.0 |  0.06
Output  | 8.4318e-05 | 8.4318e-05 | 8.4318e-05 |   0.0 |  0.00
Modify  | 0.062058   | 0.062058   | 0.062058   |   0.0 |  0.34
Other   |            | 0.004942   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.14911097148, Press = 0.677558550151137
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     56000  -17178.465     -17178.465     -17247.84      -17247.84       268.4899       268.4899       31761.782      31761.782      1470.38        1470.38      
     57000  -17175.698     -17175.698     -17248.798     -17248.798      282.90576      282.90576      31765.897      31765.897      1186.3073      1186.3073    
Loop time of 18.0538 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.786 ns/day, 5.015 hours/ns, 55.390 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    | 17.976     | 17.976     | 17.976     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011141   | 0.011141   | 0.011141   |   0.0 |  0.06
Output  | 3.0847e-05 | 3.0847e-05 | 3.0847e-05 |   0.0 |  0.00
Modify  | 0.062011   | 0.062011   | 0.062011   |   0.0 |  0.34
Other   |            | 0.004889   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.179105968245, Press = 0.482670458220838
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     57000  -17175.698     -17175.698     -17248.798     -17248.798      282.90576      282.90576      31765.897      31765.897      1186.3073      1186.3073    
     58000  -17180.363     -17180.363     -17248.874     -17248.874      265.14626      265.14626      31754.748      31754.748      2007.8538      2007.8538    
Loop time of 18.1191 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.768 ns/day, 5.033 hours/ns, 55.190 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    | 18.041     | 18.041     | 18.041     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011198   | 0.011198   | 0.011198   |   0.0 |  0.06
Output  | 3.0918e-05 | 3.0918e-05 | 3.0918e-05 |   0.0 |  0.00
Modify  | 0.061838   | 0.061838   | 0.061838   |   0.0 |  0.34
Other   |            | 0.004906   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.175884272619, Press = 0.866495116579744
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     58000  -17180.363     -17180.363     -17248.874     -17248.874      265.14626      265.14626      31754.748      31754.748      2007.8538      2007.8538    
     59000  -17176.728     -17176.728     -17249.387     -17249.387      281.19663      281.19663      31758.566      31758.566      1720.5326      1720.5326    
Loop time of 18.0703 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.781 ns/day, 5.020 hours/ns, 55.339 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    | 17.992     | 17.992     | 17.992     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011225   | 0.011225   | 0.011225   |   0.0 |  0.06
Output  | 4.789e-05  | 4.789e-05  | 4.789e-05  |   0.0 |  0.00
Modify  | 0.061768   | 0.061768   | 0.061768   |   0.0 |  0.34
Other   |            | 0.004914   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.116595804479, Press = 0.908542660306552
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     59000  -17176.728     -17176.728     -17249.387     -17249.387      281.19663      281.19663      31758.566      31758.566      1720.5326      1720.5326    
     60000  -17178.083     -17178.083     -17248.022     -17248.022      270.66787      270.66787      31738.745      31738.745      3679.5774      3679.5774    
Loop time of 18.0149 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.796 ns/day, 5.004 hours/ns, 55.509 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    | 17.938     | 17.938     | 17.938     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011017   | 0.011017   | 0.011017   |   0.0 |  0.06
Output  | 2.7642e-05 | 2.7642e-05 | 2.7642e-05 |   0.0 |  0.00
Modify  | 0.061446   | 0.061446   | 0.061446   |   0.0 |  0.34
Other   |            | 0.004832   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.107959849453, Press = 0.712141622934357
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     60000  -17178.083     -17178.083     -17248.022     -17248.022      270.66787      270.66787      31738.745      31738.745      3679.5774      3679.5774    
     61000  -17176.021     -17176.021     -17250.4       -17250.4        287.85359      287.85359      31746.054      31746.054      3011.2497      3011.2497    
Loop time of 17.9856 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.804 ns/day, 4.996 hours/ns, 55.600 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    | 17.908     | 17.908     | 17.908     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011026   | 0.011026   | 0.011026   |   0.0 |  0.06
Output  | 2.8723e-05 | 2.8723e-05 | 2.8723e-05 |   0.0 |  0.00
Modify  | 0.061511   | 0.061511   | 0.061511   |   0.0 |  0.34
Other   |            | 0.004885   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.077546445984, Press = 0.360525168995747
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     61000  -17176.021     -17176.021     -17250.4       -17250.4        287.85359      287.85359      31746.054      31746.054      3011.2497      3011.2497    
     62000  -17179.016     -17179.016     -17249.802     -17249.802      273.95153      273.95153      31773.109      31773.109      196.15239      196.15239    
Loop time of 17.9444 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.815 ns/day, 4.985 hours/ns, 55.728 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    | 17.867     | 17.867     | 17.867     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.010997   | 0.010997   | 0.010997   |   0.0 |  0.06
Output  | 3.0036e-05 | 3.0036e-05 | 3.0036e-05 |   0.0 |  0.00
Modify  | 0.06151    | 0.06151    | 0.06151    |   0.0 |  0.34
Other   |            | 0.00491    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.067786353647, Press = 0.302954888086014
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     62000  -17179.016     -17179.016     -17249.802     -17249.802      273.95153      273.95153      31773.109      31773.109      196.15239      196.15239    
     63000  -17177.562     -17177.562     -17246.476     -17246.476      266.70344      266.70344      31765.756      31765.756      1206.9047      1206.9047    
Loop time of 18.0038 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.799 ns/day, 5.001 hours/ns, 55.544 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    | 17.927     | 17.927     | 17.927     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011036   | 0.011036   | 0.011036   |   0.0 |  0.06
Output  | 2.1942e-05 | 2.1942e-05 | 2.1942e-05 |   0.0 |  0.00
Modify  | 0.061329   | 0.061329   | 0.061329   |   0.0 |  0.34
Other   |            | 0.004854   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.032876441953, Press = 0.769577497069089
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     63000  -17177.562     -17177.562     -17246.476     -17246.476      266.70344      266.70344      31765.756      31765.756      1206.9047      1206.9047    
     64000  -17178.49      -17178.49      -17248.857     -17248.857      272.32942      272.32942      31766.168      31766.168      886.7822       886.7822     
Loop time of 18.0031 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.799 ns/day, 5.001 hours/ns, 55.546 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    | 17.926     | 17.926     | 17.926     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011042   | 0.011042   | 0.011042   |   0.0 |  0.06
Output  | 2.128e-05  | 2.128e-05  | 2.128e-05  |   0.0 |  0.00
Modify  | 0.061414   | 0.061414   | 0.061414   |   0.0 |  0.34
Other   |            | 0.004788   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.030702352447, Press = 0.369191781777902
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     64000  -17178.49      -17178.49      -17248.857     -17248.857      272.32942      272.32942      31766.168      31766.168      886.7822       886.7822     
     65000  -17180.079     -17180.079     -17248.243     -17248.243      263.80442      263.80442      31773.268      31773.268      239.31375      239.31375    
Loop time of 18.0022 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.799 ns/day, 5.001 hours/ns, 55.549 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    | 17.925     | 17.925     | 17.925     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011043   | 0.011043   | 0.011043   |   0.0 |  0.06
Output  | 2.114e-05  | 2.114e-05  | 2.114e-05  |   0.0 |  0.00
Modify  | 0.061738   | 0.061738   | 0.061738   |   0.0 |  0.34
Other   |            | 0.004807   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.024214942982, Press = 0.422579821321989
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     65000  -17180.079     -17180.079     -17248.243     -17248.243      263.80442      263.80442      31773.268      31773.268      239.31375      239.31375    
     66000  -17179.042     -17179.042     -17249.065     -17249.065      270.99751      270.99751      31767.623      31767.623      793.64782      793.64782    
Loop time of 17.9802 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.805 ns/day, 4.994 hours/ns, 55.617 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    | 17.903     | 17.903     | 17.903     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01108    | 0.01108    | 0.01108    |   0.0 |  0.06
Output  | 3.0176e-05 | 3.0176e-05 | 3.0176e-05 |   0.0 |  0.00
Modify  | 0.061452   | 0.061452   | 0.061452   |   0.0 |  0.34
Other   |            | 0.004811   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.042061477055, Press = 1.19867042022063
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     66000  -17179.042     -17179.042     -17249.065     -17249.065      270.99751      270.99751      31767.623      31767.623      793.64782      793.64782    
     67000  -17173.327     -17173.327     -17244.304     -17244.304      274.68717      274.68717      31781.418      31781.418     -3.7791868     -3.7791868    
Loop time of 17.9637 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.810 ns/day, 4.990 hours/ns, 55.668 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    | 17.886     | 17.886     | 17.886     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.010988   | 0.010988   | 0.010988   |   0.0 |  0.06
Output  | 2.0929e-05 | 2.0929e-05 | 2.0929e-05 |   0.0 |  0.00
Modify  | 0.061469   | 0.061469   | 0.061469   |   0.0 |  0.34
Other   |            | 0.004795   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.061951206566, Press = 0.388686785288764
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     67000  -17173.327     -17173.327     -17244.304     -17244.304      274.68717      274.68717      31781.418      31781.418     -3.7791868     -3.7791868    
     68000  -17178.259     -17178.259     -17247.822     -17247.822      269.21309      269.21309      31771.17       31771.17       574.90038      574.90038    
Loop time of 17.9838 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.804 ns/day, 4.996 hours/ns, 55.605 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    | 17.906     | 17.906     | 17.906     |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011079   | 0.011079   | 0.011079   |   0.0 |  0.06
Output  | 2.3755e-05 | 2.3755e-05 | 2.3755e-05 |   0.0 |  0.00
Modify  | 0.06144    | 0.06144    | 0.06144    |   0.0 |  0.34
Other   |            | 0.004811   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       116000 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58
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 = 273.102264489058, Press = 0.272970020520027
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 = 5.8
  ghost atom cutoff = 5.8
  binsize = 2.9, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 5.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     68000  -17178.259     -17178.259     -17247.822     -17247.822      269.21309      269.21309      31771.17       31771.17       574.90038      574.90038    
     69000  -17176.489     -17176.489     -17247.797     -17247.797      275.96963      275.96963      31757.264      31757.264      1953.79        1953.79      
Loop time of 17.9675 on 1 procs for 1000 steps with 2000 atoms

Performance: 4.809 ns/day, 4.991 hours/ns, 55.656 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    | 17.89      | 17.89      | 17.89      |   0.0 | 99.57
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.011003   | 0.011003   | 0.011003   |   0.0 |  0.06
Output  | 3.5296e-05 | 3.5296e-05 | 3.5296e-05 |   0.0 |  0.00
Modify  | 0.061497   | 0.061497   | 0.061497   |   0.0 |  0.34
Other   |            | 0.004837   |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2941 ave        2941 max        2941 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:       115998 ave      115998 max      115998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115998
Ave neighs/atom = 57.999
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
31777.3444453743

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0