# 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 4.195095829665661*${_u_distance}
variable latticeconst_converted equal 4.195095829665661*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  4.19509582966566
Lattice spacing in x,y,z = 4.1950958 4.1950958 4.1950958
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (41.950958 41.950958 41.950958)
  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 (41.950958 41.950958 41.950958)
  create_atoms CPU = 0.002 seconds

variable mass_converted equal 22.98977*${_u_mass}
variable mass_converted equal 22.98977*1

kim_interactions Na

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

kim interactions Na
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimKoLee_2020_NaSn__MO_329881861557_002
pair_coeff * * Na
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 22.98977

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 73828.7742291291    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 73828.7742291291/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 73828.7742291291/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 73828.7742291291/(1*1*${_u_distance})
variable      V0_metal equal 73828.7742291291/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 73828.7742291291*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 73828.7742291291 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_329881861557_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -2139.8514     -2139.8514     -2225.9344     -2225.9344      333.15         333.15         73828.774      73828.774      1245.4039      1245.4039    
      1000  -2037.8936     -2037.8936     -2123.007      -2123.007       329.39777      329.39777      78125.94       78125.94      -100.59519     -100.59519    
Loop time of 109.49 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.789 ns/day, 30.414 hours/ns, 9.133 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.73     | 108.73     | 108.73     |   0.0 | 99.31
Neigh   | 0.19286    | 0.19286    | 0.19286    |   0.0 |  0.18
Comm    | 0.086653   | 0.086653   | 0.086653   |   0.0 |  0.08
Output  | 0.00022014 | 0.00022014 | 0.00022014 |   0.0 |  0.00
Modify  | 0.41551    | 0.41551    | 0.41551    |   0.0 |  0.38
Other   |            | 0.0601     |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2797 ave        2797 max        2797 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        63500 ave       63500 max       63500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63500
Ave neighs/atom = 31.75
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -2037.8936     -2037.8936     -2123.007      -2123.007       329.39777      329.39777      78125.94       78125.94      -100.59519     -100.59519    
      2000  -2045.4009     -2045.4009     -2133.0513     -2133.0513      339.21618      339.21618      77868.818      77868.818     -102.76888     -102.76888    
Loop time of 110.501 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.782 ns/day, 30.695 hours/ns, 9.050 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.71     | 109.71     | 109.71     |   0.0 | 99.29
Neigh   | 0.20713    | 0.20713    | 0.20713    |   0.0 |  0.19
Comm    | 0.087392   | 0.087392   | 0.087392   |   0.0 |  0.08
Output  | 0.00020903 | 0.00020903 | 0.00020903 |   0.0 |  0.00
Modify  | 0.43024    | 0.43024    | 0.43024    |   0.0 |  0.39
Other   |            | 0.06166    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2801 ave        2801 max        2801 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        62956 ave       62956 max       62956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62956
Ave neighs/atom = 31.478
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -2045.4009     -2045.4009     -2133.0513     -2133.0513      339.21618      339.21618      77868.818      77868.818     -102.76888     -102.76888    
      3000  -2047.5722     -2047.5722     -2131.2947     -2131.2947      324.0149       324.0149       77479.576      77479.576      187.42735      187.42735    
Loop time of 105.348 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.820 ns/day, 29.263 hours/ns, 9.492 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.64     | 104.64     | 104.64     |   0.0 | 99.33
Neigh   | 0.189      | 0.189      | 0.189      |   0.0 |  0.18
Comm    | 0.082966   | 0.082966   | 0.082966   |   0.0 |  0.08
Output  | 0.00023205 | 0.00023205 | 0.00023205 |   0.0 |  0.00
Modify  | 0.37951    | 0.37951    | 0.37951    |   0.0 |  0.36
Other   |            | 0.0579     |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2847 ave        2847 max        2847 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        63224 ave       63224 max       63224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63224
Ave neighs/atom = 31.612
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -2047.5722     -2047.5722     -2131.2947     -2131.2947      324.0149       324.0149       77479.576      77479.576      187.42735      187.42735    
      4000  -2047.6436     -2047.6436     -2133.1507     -2133.1507      330.92137      330.92137      77659.762      77659.762      2.6045076      2.6045076    
Loop time of 96.5158 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.895 ns/day, 26.810 hours/ns, 10.361 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.871     | 95.871     | 95.871     |   0.0 | 99.33
Neigh   | 0.17919    | 0.17919    | 0.17919    |   0.0 |  0.19
Comm    | 0.077378   | 0.077378   | 0.077378   |   0.0 |  0.08
Output  | 0.00020085 | 0.00020085 | 0.00020085 |   0.0 |  0.00
Modify  | 0.33367    | 0.33367    | 0.33367    |   0.0 |  0.35
Other   |            | 0.05457    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2799 ave        2799 max        2799 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        62886 ave       62886 max       62886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62886
Ave neighs/atom = 31.443
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -2047.6436     -2047.6436     -2133.1507     -2133.1507      330.92137      330.92137      77659.762      77659.762      2.6045076      2.6045076    
      5000  -2043.7893     -2043.7893     -2130.251      -2130.251       334.61554      334.61554      78194.593      78194.593     -451.49327     -451.49327    
Loop time of 109.912 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.786 ns/day, 30.531 hours/ns, 9.098 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.16     | 109.16     | 109.16     |   0.0 | 99.31
Neigh   | 0.19453    | 0.19453    | 0.19453    |   0.0 |  0.18
Comm    | 0.087142   | 0.087142   | 0.087142   |   0.0 |  0.08
Output  | 0.00016626 | 0.00016626 | 0.00016626 |   0.0 |  0.00
Modify  | 0.41403    | 0.41403    | 0.41403    |   0.0 |  0.38
Other   |            | 0.06034    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2806 ave        2806 max        2806 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        62690 ave       62690 max       62690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62690
Ave neighs/atom = 31.345
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 334.066687955529, Press = -301.534040662909
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -2043.7893     -2043.7893     -2130.251      -2130.251       334.61554      334.61554      78194.593      78194.593     -451.49327     -451.49327    
      6000  -2045.7249     -2045.7249     -2131.7311     -2131.7311      332.85307      332.85307      77686.538      77686.538      193.67714      193.67714    
Loop time of 111.576 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.774 ns/day, 30.993 hours/ns, 8.962 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.77     | 110.77     | 110.77     |   0.0 | 99.27
Neigh   | 0.21033    | 0.21033    | 0.21033    |   0.0 |  0.19
Comm    | 0.089666   | 0.089666   | 0.089666   |   0.0 |  0.08
Output  | 0.00016605 | 0.00016605 | 0.00016605 |   0.0 |  0.00
Modify  | 0.44941    | 0.44941    | 0.44941    |   0.0 |  0.40
Other   |            | 0.06114    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2837 ave        2837 max        2837 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        63164 ave       63164 max       63164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63164
Ave neighs/atom = 31.582
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.68013437502, Press = -44.1789813829502
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -2045.7249     -2045.7249     -2131.7311     -2131.7311      332.85307      332.85307      77686.538      77686.538      193.67714      193.67714    
      7000  -2045.5585     -2045.5585     -2132.445      -2132.445       336.25997      336.25997      77510.408      77510.408      285.57382      285.57382    
Loop time of 111.623 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.774 ns/day, 31.006 hours/ns, 8.959 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.81     | 110.81     | 110.81     |   0.0 | 99.27
Neigh   | 0.21137    | 0.21137    | 0.21137    |   0.0 |  0.19
Comm    | 0.088926   | 0.088926   | 0.088926   |   0.0 |  0.08
Output  | 0.0001684  | 0.0001684  | 0.0001684  |   0.0 |  0.00
Modify  | 0.44867    | 0.44867    | 0.44867    |   0.0 |  0.40
Other   |            | 0.06099    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2819 ave        2819 max        2819 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        63176 ave       63176 max       63176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63176
Ave neighs/atom = 31.588
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.225625710444, Press = -10.7247392743284
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -2045.5585     -2045.5585     -2132.445      -2132.445       336.25997      336.25997      77510.408      77510.408      285.57382      285.57382    
      8000  -2042.5178     -2042.5178     -2131.6358     -2131.6358      344.89589      344.89589      78035.706      78035.706     -239.8726      -239.8726     
Loop time of 111.721 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.773 ns/day, 31.034 hours/ns, 8.951 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.91     | 110.91     | 110.91     |   0.0 | 99.28
Neigh   | 0.21042    | 0.21042    | 0.21042    |   0.0 |  0.19
Comm    | 0.089962   | 0.089962   | 0.089962   |   0.0 |  0.08
Output  | 0.00017139 | 0.00017139 | 0.00017139 |   0.0 |  0.00
Modify  | 0.44821    | 0.44821    | 0.44821    |   0.0 |  0.40
Other   |            | 0.0612     |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2832 ave        2832 max        2832 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        63002 ave       63002 max       63002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63002
Ave neighs/atom = 31.501
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.898651772825, Press = -3.59829441651615
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -2042.5178     -2042.5178     -2131.6358     -2131.6358      344.89589      344.89589      78035.706      78035.706     -239.8726      -239.8726     
      9000  -2043.8031     -2043.8031     -2130.3328     -2130.3328      334.87879      334.87879      78195.075      78195.075     -447.21988     -447.21988    
Loop time of 111.863 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.772 ns/day, 31.073 hours/ns, 8.940 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.06     | 111.06     | 111.06     |   0.0 | 99.28
Neigh   | 0.20932    | 0.20932    | 0.20932    |   0.0 |  0.19
Comm    | 0.089811   | 0.089811   | 0.089811   |   0.0 |  0.08
Output  | 0.00017444 | 0.00017444 | 0.00017444 |   0.0 |  0.00
Modify  | 0.44247    | 0.44247    | 0.44247    |   0.0 |  0.40
Other   |            | 0.06062    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2837 ave        2837 max        2837 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        62566 ave       62566 max       62566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62566
Ave neighs/atom = 31.283
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.207511246882, Press = -11.0332811487169
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -2043.8031     -2043.8031     -2130.3328     -2130.3328      334.87879      334.87879      78195.075      78195.075     -447.21988     -447.21988    
     10000  -2039.9497     -2039.9497     -2127.9971     -2127.9971      340.75271      340.75271      77565.853      77565.853      364.10638      364.10638    
Loop time of 111.656 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.774 ns/day, 31.016 hours/ns, 8.956 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.85     | 110.85     | 110.85     |   0.0 | 99.28
Neigh   | 0.20982    | 0.20982    | 0.20982    |   0.0 |  0.19
Comm    | 0.088856   | 0.088856   | 0.088856   |   0.0 |  0.08
Output  | 0.00021946 | 0.00021946 | 0.00021946 |   0.0 |  0.00
Modify  | 0.44692    | 0.44692    | 0.44692    |   0.0 |  0.40
Other   |            | 0.06065    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2837 ave        2837 max        2837 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        63022 ave       63022 max       63022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63022
Ave neighs/atom = 31.511
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.255144305086, Press = -5.66384370168198
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -2039.9497     -2039.9497     -2127.9971     -2127.9971      340.75271      340.75271      77565.853      77565.853      364.10638      364.10638    
     11000  -2045.8313     -2045.8313     -2130.7324     -2130.7324      328.57612      328.57612      77709.232      77709.232      62.603488      62.603488    
Loop time of 97.5685 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.886 ns/day, 27.102 hours/ns, 10.249 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.882     | 96.882     | 96.882     |   0.0 | 99.30
Neigh   | 0.19365    | 0.19365    | 0.19365    |   0.0 |  0.20
Comm    | 0.078031   | 0.078031   | 0.078031   |   0.0 |  0.08
Output  | 0.00019772 | 0.00019772 | 0.00019772 |   0.0 |  0.00
Modify  | 0.36142    | 0.36142    | 0.36142    |   0.0 |  0.37
Other   |            | 0.05336    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2815 ave        2815 max        2815 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        63030 ave       63030 max       63030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63030
Ave neighs/atom = 31.515
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.093159542324, Press = -3.12427161120701
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -2045.8313     -2045.8313     -2130.7324     -2130.7324      328.57612      328.57612      77709.232      77709.232      62.603488      62.603488    
     12000  -2046.6259     -2046.6259     -2131.7205     -2131.7205      329.325        329.325        77905.939      77905.939     -67.811025     -67.811025    
Loop time of 96.2927 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.897 ns/day, 26.748 hours/ns, 10.385 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.615     | 95.615     | 95.615     |   0.0 | 99.30
Neigh   | 0.19294    | 0.19294    | 0.19294    |   0.0 |  0.20
Comm    | 0.077237   | 0.077237   | 0.077237   |   0.0 |  0.08
Output  | 0.00016555 | 0.00016555 | 0.00016555 |   0.0 |  0.00
Modify  | 0.35337    | 0.35337    | 0.35337    |   0.0 |  0.37
Other   |            | 0.05373    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2805 ave        2805 max        2805 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        63174 ave       63174 max       63174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63174
Ave neighs/atom = 31.587
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.988826840241, Press = -1.71016892635482
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -2046.6259     -2046.6259     -2131.7205     -2131.7205      329.325        329.325        77905.939      77905.939     -67.811025     -67.811025    
     13000  -2041.4059     -2041.4059     -2128.6731     -2128.6731      337.73331      337.73331      78144.551      78144.551     -364.39969     -364.39969    
Loop time of 96.2952 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.897 ns/day, 26.749 hours/ns, 10.385 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.618     | 95.618     | 95.618     |   0.0 | 99.30
Neigh   | 0.19264    | 0.19264    | 0.19264    |   0.0 |  0.20
Comm    | 0.076719   | 0.076719   | 0.076719   |   0.0 |  0.08
Output  | 0.00016725 | 0.00016725 | 0.00016725 |   0.0 |  0.00
Modify  | 0.35399    | 0.35399    | 0.35399    |   0.0 |  0.37
Other   |            | 0.05361    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2832 ave        2832 max        2832 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        62588 ave       62588 max       62588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62588
Ave neighs/atom = 31.294
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.336379745755, Press = -4.122743534949
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -2041.4059     -2041.4059     -2128.6731     -2128.6731      337.73331      337.73331      78144.551      78144.551     -364.39969     -364.39969    
     14000  -2046.0089     -2046.0089     -2132.4544     -2132.4544      334.55299      334.55299      77904.714      77904.714     -239.375       -239.375      
Loop time of 96.5511 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.895 ns/day, 26.820 hours/ns, 10.357 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.887     | 95.887     | 95.887     |   0.0 | 99.31
Neigh   | 0.1791     | 0.1791     | 0.1791     |   0.0 |  0.19
Comm    | 0.076866   | 0.076866   | 0.076866   |   0.0 |  0.08
Output  | 0.00016838 | 0.00016838 | 0.00016838 |   0.0 |  0.00
Modify  | 0.35485    | 0.35485    | 0.35485    |   0.0 |  0.37
Other   |            | 0.05348    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2795 ave        2795 max        2795 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        62700 ave       62700 max       62700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62700
Ave neighs/atom = 31.35
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.362869775498, Press = -5.13521880436242
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -2046.0089     -2046.0089     -2132.4544     -2132.4544      334.55299      334.55299      77904.714      77904.714     -239.375       -239.375      
     15000  -2047.1795     -2047.1795     -2132.0706     -2132.0706      328.53733      328.53733      77567.554      77567.554      193.98855      193.98855    
Loop time of 97.0532 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.890 ns/day, 26.959 hours/ns, 10.304 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.371     | 96.371     | 96.371     |   0.0 | 99.30
Neigh   | 0.19388    | 0.19388    | 0.19388    |   0.0 |  0.20
Comm    | 0.078376   | 0.078376   | 0.078376   |   0.0 |  0.08
Output  | 0.00019943 | 0.00019943 | 0.00019943 |   0.0 |  0.00
Modify  | 0.35624    | 0.35624    | 0.35624    |   0.0 |  0.37
Other   |            | 0.05319    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2840 ave        2840 max        2840 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        63166 ave       63166 max       63166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63166
Ave neighs/atom = 31.583
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.41456308045, Press = -2.05184597640267
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -2047.1795     -2047.1795     -2132.0706     -2132.0706      328.53733      328.53733      77567.554      77567.554      193.98855      193.98855    
     16000  -2044.9714     -2044.9714     -2132.0645     -2132.0645      337.05934      337.05934      77808.05       77808.05      -75.650013     -75.650013    
Loop time of 96.992 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.891 ns/day, 26.942 hours/ns, 10.310 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.324     | 96.324     | 96.324     |   0.0 | 99.31
Neigh   | 0.18014    | 0.18014    | 0.18014    |   0.0 |  0.19
Comm    | 0.078207   | 0.078207   | 0.078207   |   0.0 |  0.08
Output  | 0.00016889 | 0.00016889 | 0.00016889 |   0.0 |  0.00
Modify  | 0.35628    | 0.35628    | 0.35628    |   0.0 |  0.37
Other   |            | 0.05295    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2848 ave        2848 max        2848 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        62970 ave       62970 max       62970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62970
Ave neighs/atom = 31.485
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.389296232162, Press = -2.93884334216182
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -2044.9714     -2044.9714     -2132.0645     -2132.0645      337.05934      337.05934      77808.05       77808.05      -75.650013     -75.650013    
     17000  -2045.9675     -2045.9675     -2131.3528     -2131.3528      330.45024      330.45024      77531.435      77531.435      242.9166       242.9166     
Loop time of 97.0267 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.890 ns/day, 26.952 hours/ns, 10.306 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.346     | 96.346     | 96.346     |   0.0 | 99.30
Neigh   | 0.19385    | 0.19385    | 0.19385    |   0.0 |  0.20
Comm    | 0.078318   | 0.078318   | 0.078318   |   0.0 |  0.08
Output  | 0.00016716 | 0.00016716 | 0.00016716 |   0.0 |  0.00
Modify  | 0.35581    | 0.35581    | 0.35581    |   0.0 |  0.37
Other   |            | 0.05304    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2832 ave        2832 max        2832 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        63328 ave       63328 max       63328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63328
Ave neighs/atom = 31.664
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.193570307538, Press = -2.18500823722848
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -2045.9675     -2045.9675     -2131.3528     -2131.3528      330.45024      330.45024      77531.435      77531.435      242.9166       242.9166     
     18000  -2045.1154     -2045.1154     -2131.998      -2131.998       336.24457      336.24457      77839.373      77839.373     -97.188744     -97.188744    
Loop time of 96.971 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.891 ns/day, 26.936 hours/ns, 10.312 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.29      | 96.29      | 96.29      |   0.0 | 99.30
Neigh   | 0.19357    | 0.19357    | 0.19357    |   0.0 |  0.20
Comm    | 0.079146   | 0.079146   | 0.079146   |   0.0 |  0.08
Output  | 0.00022317 | 0.00022317 | 0.00022317 |   0.0 |  0.00
Modify  | 0.35494    | 0.35494    | 0.35494    |   0.0 |  0.37
Other   |            | 0.05277    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2812 ave        2812 max        2812 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        62928 ave       62928 max       62928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62928
Ave neighs/atom = 31.464
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.250551401989, Press = -1.07493257172302
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -2045.1154     -2045.1154     -2131.998      -2131.998       336.24457      336.24457      77839.373      77839.373     -97.188744     -97.188744    
     19000  -2047.0952     -2047.0952     -2131.7493     -2131.7493      327.61991      327.61991      77799.395      77799.395     -193.29333     -193.29333    
Loop time of 96.8833 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.892 ns/day, 26.912 hours/ns, 10.322 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.203     | 96.203     | 96.203     |   0.0 | 99.30
Neigh   | 0.1937     | 0.1937     | 0.1937     |   0.0 |  0.20
Comm    | 0.078351   | 0.078351   | 0.078351   |   0.0 |  0.08
Output  | 0.00016942 | 0.00016942 | 0.00016942 |   0.0 |  0.00
Modify  | 0.35546    | 0.35546    | 0.35546    |   0.0 |  0.37
Other   |            | 0.05294    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2835 ave        2835 max        2835 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        62706 ave       62706 max       62706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62706
Ave neighs/atom = 31.353
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.278109857537, Press = -1.23504806985276
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -2047.0952     -2047.0952     -2131.7493     -2131.7493      327.61991      327.61991      77799.395      77799.395     -193.29333     -193.29333    
     20000  -2045.7602     -2045.7602     -2129.4967     -2129.4967      324.0691       324.0691       77656.383      77656.383      118.63304      118.63304    
Loop time of 96.8877 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.892 ns/day, 26.913 hours/ns, 10.321 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.205     | 96.205     | 96.205     |   0.0 | 99.30
Neigh   | 0.1939     | 0.1939     | 0.1939     |   0.0 |  0.20
Comm    | 0.078241   | 0.078241   | 0.078241   |   0.0 |  0.08
Output  | 0.00016855 | 0.00016855 | 0.00016855 |   0.0 |  0.00
Modify  | 0.35728    | 0.35728    | 0.35728    |   0.0 |  0.37
Other   |            | 0.05294    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2812 ave        2812 max        2812 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        62982 ave       62982 max       62982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62982
Ave neighs/atom = 31.491
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.398566456723, Press = -3.10941438143244
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -2045.7602     -2045.7602     -2129.4967     -2129.4967      324.0691       324.0691       77656.383      77656.383      118.63304      118.63304    
     21000  -2048.7629     -2048.7629     -2133.1385     -2133.1385      326.54238      326.54238      77532.712      77532.712      212.95462      212.95462    
Loop time of 96.8741 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.892 ns/day, 26.909 hours/ns, 10.323 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.193     | 96.193     | 96.193     |   0.0 | 99.30
Neigh   | 0.19396    | 0.19396    | 0.19396    |   0.0 |  0.20
Comm    | 0.078595   | 0.078595   | 0.078595   |   0.0 |  0.08
Output  | 0.00016988 | 0.00016988 | 0.00016988 |   0.0 |  0.00
Modify  | 0.35567    | 0.35567    | 0.35567    |   0.0 |  0.37
Other   |            | 0.05294    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2829 ave        2829 max        2829 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        63262 ave       63262 max       63262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63262
Ave neighs/atom = 31.631
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.533238958218, Press = -0.563666879306827
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -2048.7629     -2048.7629     -2133.1385     -2133.1385      326.54238      326.54238      77532.712      77532.712      212.95462      212.95462    
     22000  -2041.0825     -2041.0825     -2128.5907     -2128.5907      338.66574      338.66574      78311.754      78311.754     -485.01669     -485.01669    
Loop time of 96.8965 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.892 ns/day, 26.916 hours/ns, 10.320 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.216     | 96.216     | 96.216     |   0.0 | 99.30
Neigh   | 0.19352    | 0.19352    | 0.19352    |   0.0 |  0.20
Comm    | 0.077813   | 0.077813   | 0.077813   |   0.0 |  0.08
Output  | 0.00020726 | 0.00020726 | 0.00020726 |   0.0 |  0.00
Modify  | 0.35624    | 0.35624    | 0.35624    |   0.0 |  0.37
Other   |            | 0.05297    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2800 ave        2800 max        2800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        62632 ave       62632 max       62632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62632
Ave neighs/atom = 31.316
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.509889490003, Press = -1.5961579346017
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -2041.0825     -2041.0825     -2128.5907     -2128.5907      338.66574      338.66574      78311.754      78311.754     -485.01669     -485.01669    
     23000  -2047.7235     -2047.7235     -2132.2953     -2132.2953      327.30143      327.30143      77522.61       77522.61       206.29393      206.29393    
Loop time of 96.8633 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.892 ns/day, 26.906 hours/ns, 10.324 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.181     | 96.181     | 96.181     |   0.0 | 99.30
Neigh   | 0.19392    | 0.19392    | 0.19392    |   0.0 |  0.20
Comm    | 0.078122   | 0.078122   | 0.078122   |   0.0 |  0.08
Output  | 0.00016756 | 0.00016756 | 0.00016756 |   0.0 |  0.00
Modify  | 0.35695    | 0.35695    | 0.35695    |   0.0 |  0.37
Other   |            | 0.05278    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2840 ave        2840 max        2840 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        62988 ave       62988 max       62988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62988
Ave neighs/atom = 31.494
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.437008827873, Press = -2.83557236484394
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -2047.7235     -2047.7235     -2132.2953     -2132.2953      327.30143      327.30143      77522.61       77522.61       206.29393      206.29393    
     24000  -2045.8437     -2045.8437     -2131.451      -2131.451       331.30929      331.30929      77379.117      77379.117      169.98293      169.98293    
Loop time of 97.0802 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.890 ns/day, 26.967 hours/ns, 10.301 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 96.399     | 96.399     | 96.399     |   0.0 | 99.30
Neigh   | 0.19351    | 0.19351    | 0.19351    |   0.0 |  0.20
Comm    | 0.078401   | 0.078401   | 0.078401   |   0.0 |  0.08
Output  | 0.00016908 | 0.00016908 | 0.00016908 |   0.0 |  0.00
Modify  | 0.35613    | 0.35613    | 0.35613    |   0.0 |  0.37
Other   |            | 0.05301    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2824 ave        2824 max        2824 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        63570 ave       63570 max       63570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63570
Ave neighs/atom = 31.785
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.393593698877, Press = -0.734973956321953
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -2045.8437     -2045.8437     -2131.451      -2131.451       331.30929      331.30929      77379.117      77379.117      169.98293      169.98293    
     25000  -2047.447      -2047.447      -2131.8084     -2131.8084      326.48727      326.48727      77869.677      77869.677      19.29395       19.29395     
Loop time of 110.39 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.783 ns/day, 30.664 hours/ns, 9.059 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.59     | 109.59     | 109.59     |   0.0 | 99.27
Neigh   | 0.20932    | 0.20932    | 0.20932    |   0.0 |  0.19
Comm    | 0.08807    | 0.08807    | 0.08807    |   0.0 |  0.08
Output  | 0.00021066 | 0.00021066 | 0.00021066 |   0.0 |  0.00
Modify  | 0.44223    | 0.44223    | 0.44223    |   0.0 |  0.40
Other   |            | 0.06051    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2850 ave        2850 max        2850 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        62848 ave       62848 max       62848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62848
Ave neighs/atom = 31.424
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.467599903961, Press = -0.302038063094277
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -2047.447      -2047.447      -2131.8084     -2131.8084      326.48727      326.48727      77869.677      77869.677      19.29395       19.29395     
     26000  -2045.6572     -2045.6572     -2132.2198     -2132.2198      335.00646      335.00646      77851.863      77851.863     -95.052363     -95.052363    
Loop time of 110.603 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.781 ns/day, 30.723 hours/ns, 9.041 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.8      | 109.8      | 109.8      |   0.0 | 99.27
Neigh   | 0.20802    | 0.20802    | 0.20802    |   0.0 |  0.19
Comm    | 0.088963   | 0.088963   | 0.088963   |   0.0 |  0.08
Output  | 0.00017124 | 0.00017124 | 0.00017124 |   0.0 |  0.00
Modify  | 0.44444    | 0.44444    | 0.44444    |   0.0 |  0.40
Other   |            | 0.06033    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2804 ave        2804 max        2804 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        62910 ave       62910 max       62910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62910
Ave neighs/atom = 31.455
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.424872307675, Press = -1.43133006765293
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -2045.6572     -2045.6572     -2132.2198     -2132.2198      335.00646      335.00646      77851.863      77851.863     -95.052363     -95.052363    
     27000  -2048.2556     -2048.2556     -2132.7249     -2132.7249      326.90487      326.90487      77500.018      77500.018      134.41493      134.41493    
Loop time of 110.873 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.779 ns/day, 30.798 hours/ns, 9.019 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.09     | 110.09     | 110.09     |   0.0 | 99.29
Neigh   | 0.19495    | 0.19495    | 0.19495    |   0.0 |  0.18
Comm    | 0.088555   | 0.088555   | 0.088555   |   0.0 |  0.08
Output  | 0.00016899 | 0.00016899 | 0.00016899 |   0.0 |  0.00
Modify  | 0.44181    | 0.44181    | 0.44181    |   0.0 |  0.40
Other   |            | 0.06005    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2832 ave        2832 max        2832 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        63070 ave       63070 max       63070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63070
Ave neighs/atom = 31.535
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.356178035696, Press = -1.6089629355253
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -2048.2556     -2048.2556     -2132.7249     -2132.7249      326.90487      326.90487      77500.018      77500.018      134.41493      134.41493    
     28000  -2041.4525     -2041.4525     -2131.2125     -2131.2125      347.38062      347.38062      77840.173      77840.173     -187.41844     -187.41844    
Loop time of 110.725 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.780 ns/day, 30.757 hours/ns, 9.031 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.93     | 109.93     | 109.93     |   0.0 | 99.28
Neigh   | 0.20891    | 0.20891    | 0.20891    |   0.0 |  0.19
Comm    | 0.087918   | 0.087918   | 0.087918   |   0.0 |  0.08
Output  | 0.00021687 | 0.00021687 | 0.00021687 |   0.0 |  0.00
Modify  | 0.44128    | 0.44128    | 0.44128    |   0.0 |  0.40
Other   |            | 0.06027    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2824 ave        2824 max        2824 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        63378 ave       63378 max       63378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63378
Ave neighs/atom = 31.689
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${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
77779.050145384

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0