# 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 3.323440745472908*${_u_distance}
variable latticeconst_converted equal 3.323440745472908*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  3.32344074547291
Lattice spacing in x,y,z = 3.3234407 3.3234407 3.3234407
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (33.234407 33.234407 33.234407)
  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 (33.234407 33.234407 33.234407)
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 180.9479*${_u_mass}
variable mass_converted equal 180.9479*1

kim_interactions Ta

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

kim interactions Ta
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_ParkFellingerLenosky_2012_Ta__MO_105449194206_002
pair_coeff * * Ta
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 180.9479

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 36708.2617731808    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36708.2617731808/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 36708.2617731808/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 36708.2617731808/(1*1*${_u_distance})
variable      V0_metal equal 36708.2617731808/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 36708.2617731808*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 36708.2617731808 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_105449194206_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -16060.837     -16060.837     -16146.92      -16146.92       333.15         333.15         36708.262      36708.262      2504.7903      2504.7903    
      1000  -15970.42      -15970.42      -16057.624     -16057.624      337.48686      337.48686      36910.043      36910.043     -1779.7769     -1779.7769    
Loop time of 46.3716 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.863 ns/day, 12.881 hours/ns, 21.565 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    | 46.29      | 46.29      | 46.29      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015315   | 0.015315   | 0.015315   |   0.0 |  0.03
Output  | 0.00022719 | 0.00022719 | 0.00022719 |   0.0 |  0.00
Modify  | 0.060572   | 0.060572   | 0.060572   |   0.0 |  0.13
Other   |            | 0.005498   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       224000 ave      224000 max      224000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 224000
Ave neighs/atom = 112
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -15970.42      -15970.42      -16057.624     -16057.624      337.48686      337.48686      36910.043      36910.043     -1779.7769     -1779.7769    
      2000  -15971.836     -15971.836     -16058.093     -16058.093      333.82667      333.82667      36864.865      36864.865      437.16838      437.16838    
Loop time of 46.4463 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.860 ns/day, 12.902 hours/ns, 21.530 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    | 46.353     | 46.353     | 46.353     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018813   | 0.018813   | 0.018813   |   0.0 |  0.04
Output  | 6.3198e-05 | 6.3198e-05 | 6.3198e-05 |   0.0 |  0.00
Modify  | 0.062795   | 0.062795   | 0.062795   |   0.0 |  0.14
Other   |            | 0.01142    |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211060 ave      211060 max      211060 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211060
Ave neighs/atom = 105.53
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -15971.836     -15971.836     -16058.093     -16058.093      333.82667      333.82667      36864.865      36864.865      437.16838      437.16838    
      3000  -15972.615     -15972.615     -16063.062     -16063.062      350.04133      350.04133      36809.243      36809.243      2779.6392      2779.6392    
Loop time of 46.4942 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.858 ns/day, 12.915 hours/ns, 21.508 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    | 46.396     | 46.396     | 46.396     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020321   | 0.020321   | 0.020321   |   0.0 |  0.04
Output  | 6.364e-05  | 6.364e-05  | 6.364e-05  |   0.0 |  0.00
Modify  | 0.064323   | 0.064323   | 0.064323   |   0.0 |  0.14
Other   |            | 0.01381    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211588 ave      211588 max      211588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211588
Ave neighs/atom = 105.794
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -15972.615     -15972.615     -16063.062     -16063.062      350.04133      350.04133      36809.243      36809.243      2779.6392      2779.6392    
      4000  -15975.976     -15975.976     -16063.579     -16063.579      339.03307      339.03307      36872.456      36872.456     -824.36491     -824.36491    
Loop time of 46.5041 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.858 ns/day, 12.918 hours/ns, 21.503 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    | 46.405     | 46.405     | 46.405     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020622   | 0.020622   | 0.020622   |   0.0 |  0.04
Output  | 6.2367e-05 | 6.2367e-05 | 6.2367e-05 |   0.0 |  0.00
Modify  | 0.064628   | 0.064628   | 0.064628   |   0.0 |  0.14
Other   |            | 0.01414    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       212212 ave      212212 max      212212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212212
Ave neighs/atom = 106.106
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -15975.976     -15975.976     -16063.579     -16063.579      339.03307      339.03307      36872.456      36872.456     -824.36491     -824.36491    
      5000  -15971.459     -15971.459     -16061.229     -16061.229      347.41556      347.41556      36875.12       36875.12      -312.99056     -312.99056    
Loop time of 46.5097 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.858 ns/day, 12.919 hours/ns, 21.501 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    | 46.409     | 46.409     | 46.409     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020886   | 0.020886   | 0.020886   |   0.0 |  0.04
Output  | 4.1237e-05 | 4.1237e-05 | 4.1237e-05 |   0.0 |  0.00
Modify  | 0.065023   | 0.065023   | 0.065023   |   0.0 |  0.14
Other   |            | 0.01454    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211134 ave      211134 max      211134 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211134
Ave neighs/atom = 105.567
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 = 325.657016032509, Press = -407.19082087713
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -15971.459     -15971.459     -16061.229     -16061.229      347.41556      347.41556      36875.12       36875.12      -312.99056     -312.99056    
      6000  -15973.449     -15973.449     -16066.241     -16066.241      359.11302      359.11302      36890.418      36890.418     -1750.6744     -1750.6744    
Loop time of 46.4542 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.860 ns/day, 12.904 hours/ns, 21.527 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    | 46.35      | 46.35      | 46.35      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021103   | 0.021103   | 0.021103   |   0.0 |  0.05
Output  | 4.0276e-05 | 4.0276e-05 | 4.0276e-05 |   0.0 |  0.00
Modify  | 0.067769   | 0.067769   | 0.067769   |   0.0 |  0.15
Other   |            | 0.01478    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211386 ave      211386 max      211386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211386
Ave neighs/atom = 105.693
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.265466555538, Press = -16.9590215100491
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -15973.449     -15973.449     -16066.241     -16066.241      359.11302      359.11302      36890.418      36890.418     -1750.6744     -1750.6744    
      7000  -15975.954     -15975.954     -16056.739     -16056.739      312.64446      312.64446      36802.709      36802.709      3527.5043      3527.5043    
Loop time of 46.5027 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.858 ns/day, 12.917 hours/ns, 21.504 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    | 46.399     | 46.399     | 46.399     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020981   | 0.020981   | 0.020981   |   0.0 |  0.05
Output  | 2.9646e-05 | 2.9646e-05 | 2.9646e-05 |   0.0 |  0.00
Modify  | 0.06757    | 0.06757    | 0.06757    |   0.0 |  0.15
Other   |            | 0.01463    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211498 ave      211498 max      211498 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211498
Ave neighs/atom = 105.749
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.619657943095, Press = 34.8889427803971
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -15975.954     -15975.954     -16056.739     -16056.739      312.64446      312.64446      36802.709      36802.709      3527.5043      3527.5043    
      8000  -15971.159     -15971.159     -16061.59      -16061.59       349.97664      349.97664      36907.502      36907.502     -2026.0853     -2026.0853    
Loop time of 46.439 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.861 ns/day, 12.900 hours/ns, 21.534 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    | 46.336     | 46.336     | 46.336     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020839   | 0.020839   | 0.020839   |   0.0 |  0.04
Output  | 4.9633e-05 | 4.9633e-05 | 4.9633e-05 |   0.0 |  0.00
Modify  | 0.06743    | 0.06743    | 0.06743    |   0.0 |  0.15
Other   |            | 0.01446    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211948 ave      211948 max      211948 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211948
Ave neighs/atom = 105.974
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.171100041196, Press = -16.1927741338683
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -15971.159     -15971.159     -16061.59      -16061.59       349.97664      349.97664      36907.502      36907.502     -2026.0853     -2026.0853    
      9000  -15978.349     -15978.349     -16062.026     -16062.026      323.83749      323.83749      36866.524      36866.524     -315.58364     -315.58364    
Loop time of 46.4761 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.859 ns/day, 12.910 hours/ns, 21.516 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    | 46.373     | 46.373     | 46.373     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020819   | 0.020819   | 0.020819   |   0.0 |  0.04
Output  | 4.6337e-05 | 4.6337e-05 | 4.6337e-05 |   0.0 |  0.00
Modify  | 0.067494   | 0.067494   | 0.067494   |   0.0 |  0.15
Other   |            | 0.01444    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211046 ave      211046 max      211046 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211046
Ave neighs/atom = 105.523
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.616687016385, Press = -1.93430661147863
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -15978.349     -15978.349     -16062.026     -16062.026      323.83749      323.83749      36866.524      36866.524     -315.58364     -315.58364    
     10000  -15973.565     -15973.565     -16056.67      -16056.67       321.62442      321.62442      36850.177      36850.177      1142.8948      1142.8948    
Loop time of 46.5748 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.855 ns/day, 12.937 hours/ns, 21.471 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    | 46.471     | 46.471     | 46.471     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021006   | 0.021006   | 0.021006   |   0.0 |  0.05
Output  | 4.6577e-05 | 4.6577e-05 | 4.6577e-05 |   0.0 |  0.00
Modify  | 0.067789   | 0.067789   | 0.067789   |   0.0 |  0.15
Other   |            | 0.01464    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211704 ave      211704 max      211704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211704
Ave neighs/atom = 105.852
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 = 331.850096650374, Press = 9.93526952838424
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -15973.565     -15973.565     -16056.67      -16056.67       321.62442      321.62442      36850.177      36850.177      1142.8948      1142.8948    
     11000  -15973.749     -15973.749     -16058.488     -16058.488      327.94968      327.94968      36823.983      36823.983      2431.7948      2431.7948    
Loop time of 46.4439 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.860 ns/day, 12.901 hours/ns, 21.531 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    | 46.341     | 46.341     | 46.341     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020924   | 0.020924   | 0.020924   |   0.0 |  0.05
Output  | 2.7211e-05 | 2.7211e-05 | 2.7211e-05 |   0.0 |  0.00
Modify  | 0.067578   | 0.067578   | 0.067578   |   0.0 |  0.15
Other   |            | 0.01471    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211480 ave      211480 max      211480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211480
Ave neighs/atom = 105.74
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.240271505756, Press = -4.32437662527232
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -15973.749     -15973.749     -16058.488     -16058.488      327.94968      327.94968      36823.983      36823.983      2431.7948      2431.7948    
     12000  -15971.94      -15971.94      -16056.946     -16056.946      328.98105      328.98105      36914.844      36914.844     -2211.3069     -2211.3069    
Loop time of 46.4449 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.860 ns/day, 12.901 hours/ns, 21.531 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    | 46.344     | 46.344     | 46.344     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020351   | 0.020351   | 0.020351   |   0.0 |  0.04
Output  | 4.9212e-05 | 4.9212e-05 | 4.9212e-05 |   0.0 |  0.00
Modify  | 0.067021   | 0.067021   | 0.067021   |   0.0 |  0.14
Other   |            | 0.01384    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       212034 ave      212034 max      212034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212034
Ave neighs/atom = 106.017
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.641320036795, Press = -2.34173413897937
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -15971.94      -15971.94      -16056.946     -16056.946      328.98105      328.98105      36914.844      36914.844     -2211.3069     -2211.3069    
     13000  -15973.193     -15973.193     -16060.458     -16060.458      337.72447      337.72447      36829.172      36829.172      1987.0633      1987.0633    
Loop time of 46.4432 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.860 ns/day, 12.901 hours/ns, 21.532 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    | 46.34      | 46.34      | 46.34      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020846   | 0.020846   | 0.020846   |   0.0 |  0.04
Output  | 5.4102e-05 | 5.4102e-05 | 5.4102e-05 |   0.0 |  0.00
Modify  | 0.067582   | 0.067582   | 0.067582   |   0.0 |  0.15
Other   |            | 0.01466    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       210734 ave      210734 max      210734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 210734
Ave neighs/atom = 105.367
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.982058278589, Press = 7.03343396342721
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -15973.193     -15973.193     -16060.458     -16060.458      337.72447      337.72447      36829.172      36829.172      1987.0633      1987.0633    
     14000  -15973.364     -15973.364     -16058.012     -16058.012      327.59654      327.59654      36827.396      36827.396      2455.91        2455.91      
Loop time of 46.4409 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.860 ns/day, 12.900 hours/ns, 21.533 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    | 46.338     | 46.338     | 46.338     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020706   | 0.020706   | 0.020706   |   0.0 |  0.04
Output  | 4.8472e-05 | 4.8472e-05 | 4.8472e-05 |   0.0 |  0.00
Modify  | 0.067441   | 0.067441   | 0.067441   |   0.0 |  0.15
Other   |            | 0.01442    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211852 ave      211852 max      211852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211852
Ave neighs/atom = 105.926
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.959639455035, Press = -0.536597429230666
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -15973.364     -15973.364     -16058.012     -16058.012      327.59654      327.59654      36827.396      36827.396      2455.91        2455.91      
     15000  -15975.178     -15975.178     -16061.514     -16061.514      334.12859      334.12859      36919.398      36919.398     -2655.402      -2655.402     
Loop time of 46.4097 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.862 ns/day, 12.892 hours/ns, 21.547 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    | 46.306     | 46.306     | 46.306     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020987   | 0.020987   | 0.020987   |   0.0 |  0.05
Output  | 3.5297e-05 | 3.5297e-05 | 3.5297e-05 |   0.0 |  0.00
Modify  | 0.067791   | 0.067791   | 0.067791   |   0.0 |  0.15
Other   |            | 0.01457    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       212148 ave      212148 max      212148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212148
Ave neighs/atom = 106.074
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.744976009919, Press = -3.30212727678422
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -15975.178     -15975.178     -16061.514     -16061.514      334.12859      334.12859      36919.398      36919.398     -2655.402      -2655.402     
     16000  -15970.635     -15970.635     -16058.586     -16058.586      340.38116      340.38116      36840.101      36840.101      1734.1729      1734.1729    
Loop time of 46.449 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.860 ns/day, 12.902 hours/ns, 21.529 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    | 46.347     | 46.347     | 46.347     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020593   | 0.020593   | 0.020593   |   0.0 |  0.04
Output  | 2.8182e-05 | 2.8182e-05 | 2.8182e-05 |   0.0 |  0.00
Modify  | 0.067248   | 0.067248   | 0.067248   |   0.0 |  0.14
Other   |            | 0.01408    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       210750 ave      210750 max      210750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 210750
Ave neighs/atom = 105.375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.807369232496, Press = 3.5151984374138
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -15970.635     -15970.635     -16058.586     -16058.586      340.38116      340.38116      36840.101      36840.101      1734.1729      1734.1729    
     17000  -15970.344     -15970.344     -16057.325     -16057.325      336.6283       336.6283       36873.101      36873.101     -82.380138     -82.380138    
Loop time of 46.4753 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.859 ns/day, 12.910 hours/ns, 21.517 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    | 46.373     | 46.373     | 46.373     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020783   | 0.020783   | 0.020783   |   0.0 |  0.04
Output  | 4.756e-05  | 4.756e-05  | 4.756e-05  |   0.0 |  0.00
Modify  | 0.067456   | 0.067456   | 0.067456   |   0.0 |  0.15
Other   |            | 0.01446    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211588 ave      211588 max      211588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211588
Ave neighs/atom = 105.794
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.832478047301, Press = 1.15758270315844
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -15970.344     -15970.344     -16057.325     -16057.325      336.6283       336.6283       36873.101      36873.101     -82.380138     -82.380138    
     18000  -15973.491     -15973.491     -16058.718     -16058.718      329.83483      329.83483      36912.354      36912.354     -2115.226      -2115.226     
Loop time of 46.5892 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.855 ns/day, 12.941 hours/ns, 21.464 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    | 46.505     | 46.505     | 46.505     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015438   | 0.015438   | 0.015438   |   0.0 |  0.03
Output  | 4.0126e-05 | 4.0126e-05 | 4.0126e-05 |   0.0 |  0.00
Modify  | 0.062144   | 0.062144   | 0.062144   |   0.0 |  0.13
Other   |            | 0.006163   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211328 ave      211328 max      211328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211328
Ave neighs/atom = 105.664
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.908120925853, Press = 0.260306235680399
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -15973.491     -15973.491     -16058.718     -16058.718      329.83483      329.83483      36912.354      36912.354     -2115.226      -2115.226     
     19000  -15972.243     -15972.243     -16062.462     -16062.462      349.15509      349.15509      36827.836      36827.836      2091.5252      2091.5252    
Loop time of 46.6776 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.851 ns/day, 12.966 hours/ns, 21.424 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    | 46.595     | 46.595     | 46.595     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014987   | 0.014987   | 0.014987   |   0.0 |  0.03
Output  | 3.3263e-05 | 3.3263e-05 | 3.3263e-05 |   0.0 |  0.00
Modify  | 0.061807   | 0.061807   | 0.061807   |   0.0 |  0.13
Other   |            | 0.005248   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       210878 ave      210878 max      210878 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 210878
Ave neighs/atom = 105.439
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.999589128651, Press = 1.59470658209955
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -15972.243     -15972.243     -16062.462     -16062.462      349.15509      349.15509      36827.836      36827.836      2091.5252      2091.5252    
     20000  -15974.53      -15974.53      -16054.283     -16054.283      308.65419      308.65419      36897.26       36897.26      -1143.3466     -1143.3466    
Loop time of 46.7776 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.847 ns/day, 12.994 hours/ns, 21.378 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    | 46.696     | 46.696     | 46.696     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014979   | 0.014979   | 0.014979   |   0.0 |  0.03
Output  | 2.2072e-05 | 2.2072e-05 | 2.2072e-05 |   0.0 |  0.00
Modify  | 0.061831   | 0.061831   | 0.061831   |   0.0 |  0.13
Other   |            | 0.005245   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       212154 ave      212154 max      212154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212154
Ave neighs/atom = 106.077
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.844090988052, Press = -0.559067704931205
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -15974.53      -15974.53      -16054.283     -16054.283      308.65419      308.65419      36897.26       36897.26      -1143.3466     -1143.3466    
     21000  -15973.075     -15973.075     -16058.535     -16058.535      330.73798      330.73798      36888.314      36888.314     -917.1487      -917.1487     
Loop time of 46.5755 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.855 ns/day, 12.938 hours/ns, 21.471 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    | 46.494     | 46.494     | 46.494     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014944   | 0.014944   | 0.014944   |   0.0 |  0.03
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.061616   | 0.061616   | 0.061616   |   0.0 |  0.13
Other   |            | 0.005265   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       210856 ave      210856 max      210856 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 210856
Ave neighs/atom = 105.428
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.763505910855, Press = 0.22646928082141
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -15973.075     -15973.075     -16058.535     -16058.535      330.73798      330.73798      36888.314      36888.314     -917.1487      -917.1487     
     22000  -15973.885     -15973.885     -16060.48      -16060.48       335.13497      335.13497      36809.453      36809.453      2938.4292      2938.4292    
Loop time of 46.501 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.858 ns/day, 12.917 hours/ns, 21.505 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    | 46.419     | 46.419     | 46.419     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014984   | 0.014984   | 0.014984   |   0.0 |  0.03
Output  | 3.9094e-05 | 3.9094e-05 | 3.9094e-05 |   0.0 |  0.00
Modify  | 0.061633   | 0.061633   | 0.061633   |   0.0 |  0.13
Other   |            | 0.005229   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       210820 ave      210820 max      210820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 210820
Ave neighs/atom = 105.41
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.811095499415, Press = 1.40020922033819
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -15973.885     -15973.885     -16060.48      -16060.48       335.13497      335.13497      36809.453      36809.453      2938.4292      2938.4292    
     23000  -15973.603     -15973.603     -16063.748     -16063.748      348.87006      348.87006      36851.541      36851.541      571.5245       571.5245     
Loop time of 46.5227 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.857 ns/day, 12.923 hours/ns, 21.495 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    | 46.441     | 46.441     | 46.441     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014922   | 0.014922   | 0.014922   |   0.0 |  0.03
Output  | 3.5417e-05 | 3.5417e-05 | 3.5417e-05 |   0.0 |  0.00
Modify  | 0.061577   | 0.061577   | 0.061577   |   0.0 |  0.13
Other   |            | 0.00522    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       212002 ave      212002 max      212002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212002
Ave neighs/atom = 106.001
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.767523879094, Press = -4.60434808756269
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -15973.603     -15973.603     -16063.748     -16063.748      348.87006      348.87006      36851.541      36851.541      571.5245       571.5245     
     24000  -15973.61      -15973.61      -16058.823     -16058.823      329.78097      329.78097      36909.425      36909.425     -1985.6799     -1985.6799    
Loop time of 46.5832 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.855 ns/day, 12.940 hours/ns, 21.467 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    | 46.501     | 46.501     | 46.501     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014938   | 0.014938   | 0.014938   |   0.0 |  0.03
Output  | 3.6709e-05 | 3.6709e-05 | 3.6709e-05 |   0.0 |  0.00
Modify  | 0.061647   | 0.061647   | 0.061647   |   0.0 |  0.13
Other   |            | 0.005226   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211724 ave      211724 max      211724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211724
Ave neighs/atom = 105.862
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.782077520083, Press = 0.257006244104486
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -15973.61      -15973.61      -16058.823     -16058.823      329.78097      329.78097      36909.425      36909.425     -1985.6799     -1985.6799    
     25000  -15976.183     -15976.183     -16061.658     -16061.658      330.79533      330.79533      36838.106      36838.106      1146.6823      1146.6823    
Loop time of 46.5415 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.856 ns/day, 12.928 hours/ns, 21.486 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.46      | 46.46      | 46.46      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015011   | 0.015011   | 0.015011   |   0.0 |  0.03
Output  | 5.0776e-05 | 5.0776e-05 | 5.0776e-05 |   0.0 |  0.00
Modify  | 0.061588   | 0.061588   | 0.061588   |   0.0 |  0.13
Other   |            | 0.005238   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       210610 ave      210610 max      210610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 210610
Ave neighs/atom = 105.305
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.803043136021, Press = 0.494915539014127
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -15976.183     -15976.183     -16061.658     -16061.658      330.79533      330.79533      36838.106      36838.106      1146.6823      1146.6823    
     26000  -15971.084     -15971.084     -16057.96      -16057.96       336.21921      336.21921      36870.831      36870.831      34.530423      34.530423    
Loop time of 46.5549 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.856 ns/day, 12.932 hours/ns, 21.480 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    | 46.473     | 46.473     | 46.473     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01497    | 0.01497    | 0.01497    |   0.0 |  0.03
Output  | 3.5938e-05 | 3.5938e-05 | 3.5938e-05 |   0.0 |  0.00
Modify  | 0.061599   | 0.061599   | 0.061599   |   0.0 |  0.13
Other   |            | 0.005223   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211684 ave      211684 max      211684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211684
Ave neighs/atom = 105.842
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.934924640493, Press = 2.05696813658711
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -15971.084     -15971.084     -16057.96      -16057.96       336.21921      336.21921      36870.831      36870.831      34.530423      34.530423    
     27000  -15975         -15975         -16058.047     -16058.047      321.40055      321.40055      36824.857      36824.857      2349.337       2349.337     
Loop time of 46.541 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.856 ns/day, 12.928 hours/ns, 21.486 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    | 46.459     | 46.459     | 46.459     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014925   | 0.014925   | 0.014925   |   0.0 |  0.03
Output  | 4.9543e-05 | 4.9543e-05 | 4.9543e-05 |   0.0 |  0.00
Modify  | 0.061598   | 0.061598   | 0.061598   |   0.0 |  0.13
Other   |            | 0.005235   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211070 ave      211070 max      211070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211070
Ave neighs/atom = 105.535
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.05430875034, Press = 0.28510875058652
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -15975         -15975         -16058.047     -16058.047      321.40055      321.40055      36824.857      36824.857      2349.337       2349.337     
     28000  -15976.769     -15976.769     -16063.103     -16063.103      334.12054      334.12054      36900.328      36900.328     -1989.1026     -1989.1026    
Loop time of 46.5597 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.856 ns/day, 12.933 hours/ns, 21.478 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.478     | 46.478     | 46.478     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014954   | 0.014954   | 0.014954   |   0.0 |  0.03
Output  | 4.2289e-05 | 4.2289e-05 | 4.2289e-05 |   0.0 |  0.00
Modify  | 0.06172    | 0.06172    | 0.06172    |   0.0 |  0.13
Other   |            | 0.005233   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211550 ave      211550 max      211550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211550
Ave neighs/atom = 105.775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.033194415437, Press = -3.96160000266691
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -15976.769     -15976.769     -16063.103     -16063.103      334.12054      334.12054      36900.328      36900.328     -1989.1026     -1989.1026    
     29000  -15972.356     -15972.356     -16062.173     -16062.173      347.59857      347.59857      36872.898      36872.898     -583.27092     -583.27092    
Loop time of 46.9195 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.841 ns/day, 13.033 hours/ns, 21.313 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.837     | 46.837     | 46.837     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015026   | 0.015026   | 0.015026   |   0.0 |  0.03
Output  | 3.5817e-05 | 3.5817e-05 | 3.5817e-05 |   0.0 |  0.00
Modify  | 0.061911   | 0.061911   | 0.061911   |   0.0 |  0.13
Other   |            | 0.005229   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211200 ave      211200 max      211200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211200
Ave neighs/atom = 105.6
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.037803892259, Press = 1.87612505012798
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -15972.356     -15972.356     -16062.173     -16062.173      347.59857      347.59857      36872.898      36872.898     -583.27092     -583.27092    
     30000  -15974.141     -15974.141     -16057.177     -16057.177      321.35773      321.35773      36879.856      36879.856     -292.14951     -292.14951    
Loop time of 46.9436 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.841 ns/day, 13.040 hours/ns, 21.302 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    | 46.861     | 46.861     | 46.861     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015057   | 0.015057   | 0.015057   |   0.0 |  0.03
Output  | 4.776e-05  | 4.776e-05  | 4.776e-05  |   0.0 |  0.00
Modify  | 0.062162   | 0.062162   | 0.062162   |   0.0 |  0.13
Other   |            | 0.00526    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211360 ave      211360 max      211360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211360
Ave neighs/atom = 105.68
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.028752936672, Press = 1.6305474452541
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -15974.141     -15974.141     -16057.177     -16057.177      321.35773      321.35773      36879.856      36879.856     -292.14951     -292.14951    
     31000  -15971.335     -15971.335     -16060.368     -16060.368      344.56835      344.56835      36845.541      36845.541      1319.5434      1319.5434    
Loop time of 46.7453 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.848 ns/day, 12.985 hours/ns, 21.393 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    | 46.663     | 46.663     | 46.663     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015035   | 0.015035   | 0.015035   |   0.0 |  0.03
Output  | 4.832e-05  | 4.832e-05  | 4.832e-05  |   0.0 |  0.00
Modify  | 0.062062   | 0.062062   | 0.062062   |   0.0 |  0.13
Other   |            | 0.005257   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       210964 ave      210964 max      210964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 210964
Ave neighs/atom = 105.482
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.026399547309, Press = -0.452698455767448
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -15971.335     -15971.335     -16060.368     -16060.368      344.56835      344.56835      36845.541      36845.541      1319.5434      1319.5434    
     32000  -15974.358     -15974.358     -16060.879     -16060.879      334.84461      334.84461      36874.283      36874.283     -511.20382     -511.20382    
Loop time of 46.7154 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.849 ns/day, 12.976 hours/ns, 21.406 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.633     | 46.633     | 46.633     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014937   | 0.014937   | 0.014937   |   0.0 |  0.03
Output  | 4.803e-05  | 4.803e-05  | 4.803e-05  |   0.0 |  0.00
Modify  | 0.061771   | 0.061771   | 0.061771   |   0.0 |  0.13
Other   |            | 0.005238   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       212050 ave      212050 max      212050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212050
Ave neighs/atom = 106.025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.994275731103, Press = -0.630582498727836
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -15974.358     -15974.358     -16060.879     -16060.879      334.84461      334.84461      36874.283      36874.283     -511.20382     -511.20382    
     33000  -15971.164     -15971.164     -16059.305     -16059.305      341.11409      341.11409      36863.649      36863.649      332.74902      332.74902    
Loop time of 46.6921 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.850 ns/day, 12.970 hours/ns, 21.417 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    | 46.61      | 46.61      | 46.61      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014984   | 0.014984   | 0.014984   |   0.0 |  0.03
Output  | 3.6548e-05 | 3.6548e-05 | 3.6548e-05 |   0.0 |  0.00
Modify  | 0.061843   | 0.061843   | 0.061843   |   0.0 |  0.13
Other   |            | 0.005241   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211268 ave      211268 max      211268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211268
Ave neighs/atom = 105.634
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.016860252454, Press = 2.29563220061069
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -15971.164     -15971.164     -16059.305     -16059.305      341.11409      341.11409      36863.649      36863.649      332.74902      332.74902    
     34000  -15975.861     -15975.861     -16060.561     -16060.561      327.79738      327.79738      36846.308      36846.308      1048.1661      1048.1661    
Loop time of 46.6616 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.852 ns/day, 12.962 hours/ns, 21.431 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    | 46.579     | 46.579     | 46.579     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015029   | 0.015029   | 0.015029   |   0.0 |  0.03
Output  | 4.7499e-05 | 4.7499e-05 | 4.7499e-05 |   0.0 |  0.00
Modify  | 0.0619     | 0.0619     | 0.0619     |   0.0 |  0.13
Other   |            | 0.005277   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211480 ave      211480 max      211480 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211480
Ave neighs/atom = 105.74
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.958473282298, Press = -1.1647166830513
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -15975.861     -15975.861     -16060.561     -16060.561      327.79738      327.79738      36846.308      36846.308      1048.1661      1048.1661    
     35000  -15972.814     -15972.814     -16058.799     -16058.799      332.77286      332.77286      36887.782      36887.782     -949.20936     -949.20936    
Loop time of 46.6144 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.854 ns/day, 12.948 hours/ns, 21.453 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    | 46.532     | 46.532     | 46.532     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015055   | 0.015055   | 0.015055   |   0.0 |  0.03
Output  | 3.6649e-05 | 3.6649e-05 | 3.6649e-05 |   0.0 |  0.00
Modify  | 0.06168    | 0.06168    | 0.06168    |   0.0 |  0.13
Other   |            | 0.005253   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211532 ave      211532 max      211532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211532
Ave neighs/atom = 105.766
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.980705567684, Press = -0.46021254759143
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -15972.814     -15972.814     -16058.799     -16058.799      332.77286      332.77286      36887.782      36887.782     -949.20936     -949.20936    
     36000  -15973.353     -15973.353     -16059.961     -16059.961      335.17994      335.17994      36871.571      36871.571     -267.78911     -267.78911    
Loop time of 46.6913 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.850 ns/day, 12.970 hours/ns, 21.417 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    | 46.609     | 46.609     | 46.609     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014973   | 0.014973   | 0.014973   |   0.0 |  0.03
Output  | 4.7148e-05 | 4.7148e-05 | 4.7148e-05 |   0.0 |  0.00
Modify  | 0.061689   | 0.061689   | 0.061689   |   0.0 |  0.13
Other   |            | 0.00525    |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       210906 ave      210906 max      210906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 210906
Ave neighs/atom = 105.453
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.996133963132, Press = 2.74873159318825
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -15973.353     -15973.353     -16059.961     -16059.961      335.17994      335.17994      36871.571      36871.571     -267.78911     -267.78911    
     37000  -15972.148     -15972.148     -16059.48      -16059.48       337.98457      337.98457      36863.779      36863.779      413.18267      413.18267    
Loop time of 46.692 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.850 ns/day, 12.970 hours/ns, 21.417 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    | 46.61      | 46.61      | 46.61      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015062   | 0.015062   | 0.015062   |   0.0 |  0.03
Output  | 4.8481e-05 | 4.8481e-05 | 4.8481e-05 |   0.0 |  0.00
Modify  | 0.061901   | 0.061901   | 0.061901   |   0.0 |  0.13
Other   |            | 0.005259   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211292 ave      211292 max      211292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211292
Ave neighs/atom = 105.646
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.972580281786, Press = -0.413611438061114
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -15972.148     -15972.148     -16059.48      -16059.48       337.98457      337.98457      36863.779      36863.779      413.18267      413.18267    
     38000  -15979.206     -15979.206     -16062.435     -16062.435      322.10301      322.10301      36853.694      36853.694      435.44258      435.44258    
Loop time of 46.6685 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.851 ns/day, 12.963 hours/ns, 21.428 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    | 46.586     | 46.586     | 46.586     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015006   | 0.015006   | 0.015006   |   0.0 |  0.03
Output  | 3.5006e-05 | 3.5006e-05 | 3.5006e-05 |   0.0 |  0.00
Modify  | 0.061893   | 0.061893   | 0.061893   |   0.0 |  0.13
Other   |            | 0.005246   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211334 ave      211334 max      211334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211334
Ave neighs/atom = 105.667
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.91252420021, Press = 0.772460555024586
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     38000  -15979.206     -15979.206     -16062.435     -16062.435      322.10301      322.10301      36853.694      36853.694      435.44258      435.44258    
     39000  -15971.846     -15971.846     -16059.383     -16059.383      338.7745       338.7745       36872.054      36872.054     -161.22031     -161.22031    
Loop time of 46.6428 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.852 ns/day, 12.956 hours/ns, 21.440 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    | 46.561     | 46.561     | 46.561     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014914   | 0.014914   | 0.014914   |   0.0 |  0.03
Output  | 4.9252e-05 | 4.9252e-05 | 4.9252e-05 |   0.0 |  0.00
Modify  | 0.06162    | 0.06162    | 0.06162    |   0.0 |  0.13
Other   |            | 0.005268   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211604 ave      211604 max      211604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211604
Ave neighs/atom = 105.802
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.8740869531, Press = -0.475230838848871
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     39000  -15971.846     -15971.846     -16059.383     -16059.383      338.7745       338.7745       36872.054      36872.054     -161.22031     -161.22031    
     40000  -15974.821     -15974.821     -16059.808     -16059.808      328.90862      328.90862      36909.581      36909.581     -2118.7521     -2118.7521    
Loop time of 46.7101 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.850 ns/day, 12.975 hours/ns, 21.409 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    | 46.628     | 46.628     | 46.628     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014976   | 0.014976   | 0.014976   |   0.0 |  0.03
Output  | 4.7088e-05 | 4.7088e-05 | 4.7088e-05 |   0.0 |  0.00
Modify  | 0.061851   | 0.061851   | 0.061851   |   0.0 |  0.13
Other   |            | 0.005232   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211330 ave      211330 max      211330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211330
Ave neighs/atom = 105.665
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.814630311019, Press = 0.83964709018376
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     40000  -15974.821     -15974.821     -16059.808     -16059.808      328.90862      328.90862      36909.581      36909.581     -2118.7521     -2118.7521    
     41000  -15972.866     -15972.866     -16060.78      -16060.78       340.23519      340.23519      36824.544      36824.544      2197.023       2197.023     
Loop time of 46.6666 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.851 ns/day, 12.963 hours/ns, 21.429 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    | 46.585     | 46.585     | 46.585     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014986   | 0.014986   | 0.014986   |   0.0 |  0.03
Output  | 4.7219e-05 | 4.7219e-05 | 4.7219e-05 |   0.0 |  0.00
Modify  | 0.061711   | 0.061711   | 0.061711   |   0.0 |  0.13
Other   |            | 0.005213   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       210880 ave      210880 max      210880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 210880
Ave neighs/atom = 105.44
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.783393046972, Press = 0.992027433154127
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     41000  -15972.866     -15972.866     -16060.78      -16060.78       340.23519      340.23519      36824.544      36824.544      2197.023       2197.023     
     42000  -15973.933     -15973.933     -16061.15      -16061.15       337.53598      337.53598      36856.16       36856.16       465.86355      465.86355    
Loop time of 46.6027 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.854 ns/day, 12.945 hours/ns, 21.458 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    | 46.521     | 46.521     | 46.521     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015048   | 0.015048   | 0.015048   |   0.0 |  0.03
Output  | 3.6709e-05 | 3.6709e-05 | 3.6709e-05 |   0.0 |  0.00
Modify  | 0.061803   | 0.061803   | 0.061803   |   0.0 |  0.13
Other   |            | 0.005238   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211968 ave      211968 max      211968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211968
Ave neighs/atom = 105.984
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.815645533988, Press = -1.42663655545038
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     42000  -15973.933     -15973.933     -16061.15      -16061.15       337.53598      337.53598      36856.16       36856.16       465.86355      465.86355    
     43000  -15970.064     -15970.064     -16056.88      -16056.88       335.98945      335.98945      36934.022      36934.022     -3067.2053     -3067.2053    
Loop time of 46.6721 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.851 ns/day, 12.964 hours/ns, 21.426 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    | 46.59      | 46.59      | 46.59      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015052   | 0.015052   | 0.015052   |   0.0 |  0.03
Output  | 4.7429e-05 | 4.7429e-05 | 4.7429e-05 |   0.0 |  0.00
Modify  | 0.06185    | 0.06185    | 0.06185    |   0.0 |  0.13
Other   |            | 0.005268   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211596 ave      211596 max      211596 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211596
Ave neighs/atom = 105.798
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.856324455466, Press = 0.395044576036526
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     43000  -15970.064     -15970.064     -16056.88      -16056.88       335.98945      335.98945      36934.022      36934.022     -3067.2053     -3067.2053    
     44000  -15974.671     -15974.671     -16061.148     -16061.148      334.67264      334.67264      36835.355      36835.355      1647.9696      1647.9696    
Loop time of 46.7235 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.849 ns/day, 12.979 hours/ns, 21.403 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    | 46.641     | 46.641     | 46.641     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015006   | 0.015006   | 0.015006   |   0.0 |  0.03
Output  | 4.9723e-05 | 4.9723e-05 | 4.9723e-05 |   0.0 |  0.00
Modify  | 0.061921   | 0.061921   | 0.061921   |   0.0 |  0.13
Other   |            | 0.005238   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       210358 ave      210358 max      210358 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 210358
Ave neighs/atom = 105.179
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.823555082807, Press = 1.04979260185474
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     44000  -15974.671     -15974.671     -16061.148     -16061.148      334.67264      334.67264      36835.355      36835.355      1647.9696      1647.9696    
     45000  -15973.133     -15973.133     -16060.007     -16060.007      336.21059      336.21059      36880.95       36880.95      -648.87944     -648.87944    
Loop time of 46.6949 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.850 ns/day, 12.971 hours/ns, 21.416 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    | 46.613     | 46.613     | 46.613     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014947   | 0.014947   | 0.014947   |   0.0 |  0.03
Output  | 4.8481e-05 | 4.8481e-05 | 4.8481e-05 |   0.0 |  0.00
Modify  | 0.061815   | 0.061815   | 0.061815   |   0.0 |  0.13
Other   |            | 0.005252   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211836 ave      211836 max      211836 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211836
Ave neighs/atom = 105.918
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.805144959096, Press = -0.435105843755378
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     45000  -15973.133     -15973.133     -16060.007     -16060.007      336.21059      336.21059      36880.95       36880.95      -648.87944     -648.87944    
     46000  -15974.673     -15974.673     -16058.067     -16058.067      322.74366      322.74366      36883.83       36883.83      -602.55749     -602.55749    
Loop time of 46.7043 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.850 ns/day, 12.973 hours/ns, 21.411 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    | 46.622     | 46.622     | 46.622     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015063   | 0.015063   | 0.015063   |   0.0 |  0.03
Output  | 4.8932e-05 | 4.8932e-05 | 4.8932e-05 |   0.0 |  0.00
Modify  | 0.061847   | 0.061847   | 0.061847   |   0.0 |  0.13
Other   |            | 0.005277   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211200 ave      211200 max      211200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211200
Ave neighs/atom = 105.6
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.817853493447, Press = 0.734745251667631
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     46000  -15974.673     -15974.673     -16058.067     -16058.067      322.74366      322.74366      36883.83       36883.83      -602.55749     -602.55749    
     47000  -15972.927     -15972.927     -16060.689     -16060.689      339.64849      339.64849      36832.238      36832.238      1821.5595      1821.5595    
Loop time of 46.5607 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.856 ns/day, 12.934 hours/ns, 21.477 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    | 46.479     | 46.479     | 46.479     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015007   | 0.015007   | 0.015007   |   0.0 |  0.03
Output  | 3.4465e-05 | 3.4465e-05 | 3.4465e-05 |   0.0 |  0.00
Modify  | 0.061591   | 0.061591   | 0.061591   |   0.0 |  0.13
Other   |            | 0.005202   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211198 ave      211198 max      211198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211198
Ave neighs/atom = 105.599
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.803826781914, Press = -0.347763579493899
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     47000  -15972.927     -15972.927     -16060.689     -16060.689      339.64849      339.64849      36832.238      36832.238      1821.5595      1821.5595    
     48000  -15970.494     -15970.494     -16057.983     -16057.983      338.59032      338.59032      36905.872      36905.872     -1961.1982     -1961.1982    
Loop time of 46.5424 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.856 ns/day, 12.928 hours/ns, 21.486 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    | 46.461     | 46.461     | 46.461     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014929   | 0.014929   | 0.014929   |   0.0 |  0.03
Output  | 4.7399e-05 | 4.7399e-05 | 4.7399e-05 |   0.0 |  0.00
Modify  | 0.061617   | 0.061617   | 0.061617   |   0.0 |  0.13
Other   |            | 0.005218   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211956 ave      211956 max      211956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211956
Ave neighs/atom = 105.978
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.822125805143, Press = -0.50943893482266
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     48000  -15970.494     -15970.494     -16057.983     -16057.983      338.59032      338.59032      36905.872      36905.872     -1961.1982     -1961.1982    
     49000  -15972.654     -15972.654     -16058.979     -16058.979      334.08877      334.08877      36929.316      36929.316     -3049.9415     -3049.9415    
Loop time of 46.5746 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.855 ns/day, 12.937 hours/ns, 21.471 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    | 46.493     | 46.493     | 46.493     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014976   | 0.014976   | 0.014976   |   0.0 |  0.03
Output  | 4.7148e-05 | 4.7148e-05 | 4.7148e-05 |   0.0 |  0.00
Modify  | 0.061605   | 0.061605   | 0.061605   |   0.0 |  0.13
Other   |            | 0.005236   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       210674 ave      210674 max      210674 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 210674
Ave neighs/atom = 105.337
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.830268471954, Press = 2.87976688909745
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     49000  -15972.654     -15972.654     -16058.979     -16058.979      334.08877      334.08877      36929.316      36929.316     -3049.9415     -3049.9415    
     50000  -15972.769     -15972.769     -16060.885     -16060.885      341.01838      341.01838      36807.402      36807.402      3042.765       3042.765     
Loop time of 46.5117 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.858 ns/day, 12.920 hours/ns, 21.500 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    | 46.43      | 46.43      | 46.43      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014922   | 0.014922   | 0.014922   |   0.0 |  0.03
Output  | 4.7219e-05 | 4.7219e-05 | 4.7219e-05 |   0.0 |  0.00
Modify  | 0.061545   | 0.061545   | 0.061545   |   0.0 |  0.13
Other   |            | 0.005233   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       210586 ave      210586 max      210586 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 210586
Ave neighs/atom = 105.293
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.833485860531, Press = 0.599126522883195
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     50000  -15972.769     -15972.769     -16060.885     -16060.885      341.01838      341.01838      36807.402      36807.402      3042.765       3042.765     
     51000  -15971.415     -15971.415     -16060.005     -16060.005      342.85366      342.85366      36851.415      36851.415      833.08411      833.08411    
Loop time of 46.5065 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.858 ns/day, 12.918 hours/ns, 21.502 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    | 46.425     | 46.425     | 46.425     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014918   | 0.014918   | 0.014918   |   0.0 |  0.03
Output  | 3.7711e-05 | 3.7711e-05 | 3.7711e-05 |   0.0 |  0.00
Modify  | 0.061544   | 0.061544   | 0.061544   |   0.0 |  0.13
Other   |            | 0.005224   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       212346 ave      212346 max      212346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 212346
Ave neighs/atom = 106.173
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.784071985614, Press = -0.00955484178414952
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     51000  -15971.415     -15971.415     -16060.005     -16060.005      342.85366      342.85366      36851.415      36851.415      833.08411      833.08411    
     52000  -15971.32      -15971.32      -16058.039     -16058.039      335.60826      335.60826      36874.36       36874.36      -67.390043     -67.390043    
Loop time of 46.4876 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.859 ns/day, 12.913 hours/ns, 21.511 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    | 46.406     | 46.406     | 46.406     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014955   | 0.014955   | 0.014955   |   0.0 |  0.03
Output  | 4.8301e-05 | 4.8301e-05 | 4.8301e-05 |   0.0 |  0.00
Modify  | 0.061536   | 0.061536   | 0.061536   |   0.0 |  0.13
Other   |            | 0.005241   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211598 ave      211598 max      211598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211598
Ave neighs/atom = 105.799
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.797690959077, Press = 0.629368620888461
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     52000  -15971.32      -15971.32      -16058.039     -16058.039      335.60826      335.60826      36874.36       36874.36      -67.390043     -67.390043    
     53000  -15972.659     -15972.659     -16059.378     -16059.378      335.60967      335.60967      36913.687      36913.687     -2446.2337     -2446.2337    
Loop time of 46.4998 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.858 ns/day, 12.917 hours/ns, 21.505 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    | 46.418     | 46.418     | 46.418     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014878   | 0.014878   | 0.014878   |   0.0 |  0.03
Output  | 4.7429e-05 | 4.7429e-05 | 4.7429e-05 |   0.0 |  0.00
Modify  | 0.061605   | 0.061605   | 0.061605   |   0.0 |  0.13
Other   |            | 0.005226   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       210970 ave      210970 max      210970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 210970
Ave neighs/atom = 105.485
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.804530365669, Press = -0.167233366923925
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     53000  -15972.659     -15972.659     -16059.378     -16059.378      335.60967      335.60967      36913.687      36913.687     -2446.2337     -2446.2337    
     54000  -15973.784     -15973.784     -16058.383     -16058.383      327.40524      327.40524      36846.008      36846.008      1248.6321      1248.6321    
Loop time of 46.5522 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.856 ns/day, 12.931 hours/ns, 21.481 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    | 46.47      | 46.47      | 46.47      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014938   | 0.014938   | 0.014938   |   0.0 |  0.03
Output  | 4.7709e-05 | 4.7709e-05 | 4.7709e-05 |   0.0 |  0.00
Modify  | 0.061518   | 0.061518   | 0.061518   |   0.0 |  0.13
Other   |            | 0.005228   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       210792 ave      210792 max      210792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 210792
Ave neighs/atom = 105.396
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.876755720733, Press = 2.08496569330202
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     54000  -15973.784     -15973.784     -16058.383     -16058.383      327.40524      327.40524      36846.008      36846.008      1248.6321      1248.6321    
     55000  -15976.247     -15976.247     -16059.809     -16059.809      323.39284      323.39284      36848.282      36848.282      874.15986      874.15986    
Loop time of 46.4752 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.859 ns/day, 12.910 hours/ns, 21.517 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    | 46.393     | 46.393     | 46.393     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.014954   | 0.014954   | 0.014954   |   0.0 |  0.03
Output  | 4.6999e-05 | 4.6999e-05 | 4.6999e-05 |   0.0 |  0.00
Modify  | 0.061527   | 0.061527   | 0.061527   |   0.0 |  0.13
Other   |            | 0.005221   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211468 ave      211468 max      211468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211468
Ave neighs/atom = 105.734
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.898079679637, Press = 0.463148494768283
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     55000  -15976.247     -15976.247     -16059.809     -16059.809      323.39284      323.39284      36848.282      36848.282      874.15986      874.15986    
     56000  -15971.661     -15971.661     -16058.81      -16058.81       337.27585      337.27585      36873.534      36873.534     -235.66546     -235.66546    
Loop time of 46.6624 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.852 ns/day, 12.962 hours/ns, 21.431 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    | 46.58      | 46.58      | 46.58      |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01504    | 0.01504    | 0.01504    |   0.0 |  0.03
Output  | 3.731e-05  | 3.731e-05  | 3.731e-05  |   0.0 |  0.00
Modify  | 0.061799   | 0.061799   | 0.061799   |   0.0 |  0.13
Other   |            | 0.005285   |            |       |  0.01

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211712 ave      211712 max      211712 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211712
Ave neighs/atom = 105.856
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.879551258189, Press = 0.125662377890526
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     56000  -15971.661     -15971.661     -16058.81      -16058.81       337.27585      337.27585      36873.534      36873.534     -235.66546     -235.66546    
     57000  -15976.227     -15976.227     -16060.298     -16060.298      325.36523      325.36523      36884.332      36884.332     -1010.3135     -1010.3135    
Loop time of 46.9306 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.841 ns/day, 13.036 hours/ns, 21.308 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    | 46.842     | 46.842     | 46.842     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.016391   | 0.016391   | 0.016391   |   0.0 |  0.03
Output  | 8.0811e-05 | 8.0811e-05 | 8.0811e-05 |   0.0 |  0.00
Modify  | 0.063595   | 0.063595   | 0.063595   |   0.0 |  0.14
Other   |            | 0.008138   |            |       |  0.02

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       210964 ave      210964 max      210964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 210964
Ave neighs/atom = 105.482
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.874755971421, Press = -0.233782273859323
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     57000  -15976.227     -15976.227     -16060.298     -16060.298      325.36523      325.36523      36884.332      36884.332     -1010.3135     -1010.3135    
     58000  -15972.723     -15972.723     -16060.001     -16060.001      337.77263      337.77263      36883.252      36883.252     -796.69717     -796.69717    
Loop time of 47.1418 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.833 ns/day, 13.095 hours/ns, 21.213 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.044     | 47.044     | 47.044     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01909    | 0.01909    | 0.01909    |   0.0 |  0.04
Output  | 0.00011197 | 0.00011197 | 0.00011197 |   0.0 |  0.00
Modify  | 0.066545   | 0.066545   | 0.066545   |   0.0 |  0.14
Other   |            | 0.01202    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211000 ave      211000 max      211000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211000
Ave neighs/atom = 105.5
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.882142155868, Press = 0.619826923359349
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     58000  -15972.723     -15972.723     -16060.001     -16060.001      337.77263      337.77263      36883.252      36883.252     -796.69717     -796.69717    
     59000  -15977.492     -15977.492     -16061.373     -16061.373      324.62842      324.62842      36851.788      36851.788      594.45634      594.45634    
Loop time of 47.2083 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.830 ns/day, 13.113 hours/ns, 21.183 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.11      | 47.11      | 47.11      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019397   | 0.019397   | 0.019397   |   0.0 |  0.04
Output  | 0.00010666 | 0.00010666 | 0.00010666 |   0.0 |  0.00
Modify  | 0.066816   | 0.066816   | 0.066816   |   0.0 |  0.14
Other   |            | 0.01241    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211078 ave      211078 max      211078 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211078
Ave neighs/atom = 105.539
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.839583107671, Press = 1.07990743645054
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     59000  -15977.492     -15977.492     -16061.373     -16061.373      324.62842      324.62842      36851.788      36851.788      594.45634      594.45634    
     60000  -15971.018     -15971.018     -16057.479     -16057.479      334.61286      334.61286      36840.812      36840.812      1532.8239      1532.8239    
Loop time of 47.1867 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.831 ns/day, 13.107 hours/ns, 21.192 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.085     | 47.085     | 47.085     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020299   | 0.020299   | 0.020299   |   0.0 |  0.04
Output  | 9.4377e-05 | 9.4377e-05 | 9.4377e-05 |   0.0 |  0.00
Modify  | 0.067922   | 0.067922   | 0.067922   |   0.0 |  0.14
Other   |            | 0.01361    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211670 ave      211670 max      211670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211670
Ave neighs/atom = 105.835
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.823033489659, Press = -0.317741596864691
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     60000  -15971.018     -15971.018     -16057.479     -16057.479      334.61286      334.61286      36840.812      36840.812      1532.8239      1532.8239    
     61000  -15975.216     -15975.216     -16061.905     -16061.905      335.49303      335.49303      36884.561      36884.561     -1101.0688     -1101.0688    
Loop time of 47.2781 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.827 ns/day, 13.133 hours/ns, 21.151 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.179     | 47.179     | 47.179     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019495   | 0.019495   | 0.019495   |   0.0 |  0.04
Output  | 0.00010542 | 0.00010542 | 0.00010542 |   0.0 |  0.00
Modify  | 0.066977   | 0.066977   | 0.066977   |   0.0 |  0.14
Other   |            | 0.01259    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211344 ave      211344 max      211344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211344
Ave neighs/atom = 105.672
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.878801524744, Press = 0.340544001716076
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     61000  -15975.216     -15975.216     -16061.905     -16061.905      335.49303      335.49303      36884.561      36884.561     -1101.0688     -1101.0688    
     62000  -15969.503     -15969.503     -16058.131     -16058.131      342.99991      342.99991      36875.201      36875.201     -37.125336     -37.125336    
Loop time of 47.3343 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.825 ns/day, 13.148 hours/ns, 21.126 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.232     | 47.232     | 47.232     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02042    | 0.02042    | 0.02042    |   0.0 |  0.04
Output  | 0.00011158 | 0.00011158 | 0.00011158 |   0.0 |  0.00
Modify  | 0.068307   | 0.068307   | 0.068307   |   0.0 |  0.14
Other   |            | 0.01369    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211196 ave      211196 max      211196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211196
Ave neighs/atom = 105.598
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.88618113465, Press = 0.359342516644856
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     62000  -15969.503     -15969.503     -16058.131     -16058.131      342.99991      342.99991      36875.201      36875.201     -37.125336     -37.125336    
     63000  -15975.48      -15975.48      -16059.237     -16059.237      324.15005      324.15005      36890.993      36890.993     -1022.834      -1022.834     
Loop time of 47.3831 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.823 ns/day, 13.162 hours/ns, 21.105 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.284     | 47.284     | 47.284     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019352   | 0.019352   | 0.019352   |   0.0 |  0.04
Output  | 0.00010628 | 0.00010628 | 0.00010628 |   0.0 |  0.00
Modify  | 0.06708    | 0.06708    | 0.06708    |   0.0 |  0.14
Other   |            | 0.01233    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       211240 ave      211240 max      211240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 211240
Ave neighs/atom = 105.62
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.923319227046, Press = 0.150183490708777
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 = 7.5
  ghost atom cutoff = 7.5
  binsize = 3.75, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     63000  -15975.48      -15975.48      -16059.237     -16059.237      324.15005      324.15005      36890.993      36890.993     -1022.834      -1022.834     
     64000  -15968.339     -15968.339     -16058.995     -16058.995      350.8501       350.8501       36896.919      36896.919     -1319.5945     -1319.5945    
Loop time of 47.3386 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.825 ns/day, 13.150 hours/ns, 21.124 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 47.239     | 47.239     | 47.239     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019775   | 0.019775   | 0.019775   |   0.0 |  0.04
Output  | 7.7546e-05 | 7.7546e-05 | 7.7546e-05 |   0.0 |  0.00
Modify  | 0.06733    | 0.06733    | 0.06733    |   0.0 |  0.14
Other   |            | 0.01284    |            |       |  0.03

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4119 ave        4119 max        4119 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:       210898 ave      210898 max      210898 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 210898
Ave neighs/atom = 105.449
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
36868.5712968045

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0