# 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 273.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_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  -2155.3549     -2155.3549     -2225.9344     -2225.9344      273.15         273.15         73828.774      73828.774      1021.1076      1021.1076    
      1000  -2074.1787     -2074.1787     -2143.4228     -2143.4228      267.98155      267.98155      77554.98       77554.98      -422.06482     -422.06482    
Loop time of 94.6653 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.913 ns/day, 26.296 hours/ns, 10.564 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    | 94.024     | 94.024     | 94.024     |   0.0 | 99.32
Neigh   | 0.16504    | 0.16504    | 0.16504    |   0.0 |  0.17
Comm    | 0.07876    | 0.07876    | 0.07876    |   0.0 |  0.08
Output  | 0.00024364 | 0.00024364 | 0.00024364 |   0.0 |  0.00
Modify  | 0.34296    | 0.34296    | 0.34296    |   0.0 |  0.36
Other   |            | 0.05473    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2822 ave        2822 max        2822 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:        62800 ave       62800 max       62800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62800
Ave neighs/atom = 31.4
Neighbor list builds = 12
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  -2074.1787     -2074.1787     -2143.4228     -2143.4228      267.98155      267.98155      77554.98       77554.98      -422.06482     -422.06482    
      2000  -2080.978      -2080.978      -2151.9343     -2151.9343      274.60824      274.60824      76718.68       76718.68       195.94156      195.94156    
Loop time of 95.8585 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.901 ns/day, 26.627 hours/ns, 10.432 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    | 95.229     | 95.229     | 95.229     |   0.0 | 99.34
Neigh   | 0.16525    | 0.16525    | 0.16525    |   0.0 |  0.17
Comm    | 0.07603    | 0.07603    | 0.07603    |   0.0 |  0.08
Output  | 0.00020172 | 0.00020172 | 0.00020172 |   0.0 |  0.00
Modify  | 0.33273    | 0.33273    | 0.33273    |   0.0 |  0.35
Other   |            | 0.05505    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2868 ave        2868 max        2868 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:        63080 ave       63080 max       63080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63080
Ave neighs/atom = 31.54
Neighbor list builds = 12
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  -2080.978      -2080.978      -2151.9343     -2151.9343      274.60824      274.60824      76718.68       76718.68       195.94156      195.94156    
      3000  -2076.6689     -2076.6689     -2148.2563     -2148.2563      277.05058      277.05058      77144.169      77144.169     -112.53201     -112.53201    
Loop time of 95.9044 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.901 ns/day, 26.640 hours/ns, 10.427 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    | 95.275     | 95.275     | 95.275     |   0.0 | 99.34
Neigh   | 0.16492    | 0.16492    | 0.16492    |   0.0 |  0.17
Comm    | 0.076228   | 0.076228   | 0.076228   |   0.0 |  0.08
Output  | 0.00020342 | 0.00020342 | 0.00020342 |   0.0 |  0.00
Modify  | 0.33356    | 0.33356    | 0.33356    |   0.0 |  0.35
Other   |            | 0.05454    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2887 ave        2887 max        2887 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:        62942 ave       62942 max       62942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62942
Ave neighs/atom = 31.471
Neighbor list builds = 12
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  -2076.6689     -2076.6689     -2148.2563     -2148.2563      277.05058      277.05058      77144.169      77144.169     -112.53201     -112.53201    
      4000  -2078.915      -2078.915      -2148.0152     -2148.0152      267.42512      267.42512      76890.186      76890.186      224.23061      224.23061    
Loop time of 95.8757 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.901 ns/day, 26.632 hours/ns, 10.430 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    | 95.247     | 95.247     | 95.247     |   0.0 | 99.34
Neigh   | 0.16529    | 0.16529    | 0.16529    |   0.0 |  0.17
Comm    | 0.076127   | 0.076127   | 0.076127   |   0.0 |  0.08
Output  | 0.00020211 | 0.00020211 | 0.00020211 |   0.0 |  0.00
Modify  | 0.33186    | 0.33186    | 0.33186    |   0.0 |  0.35
Other   |            | 0.05477    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2887 ave        2887 max        2887 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:        62724 ave       62724 max       62724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62724
Ave neighs/atom = 31.362
Neighbor list builds = 12
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  -2078.915      -2078.915      -2148.0152     -2148.0152      267.42512      267.42512      76890.186      76890.186      224.23061      224.23061    
      5000  -2076.7824     -2076.7824     -2147.3697     -2147.3697      273.18013      273.18013      77113.272      77113.272      6.7242168      6.7242168    
Loop time of 96.7238 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.893 ns/day, 26.868 hours/ns, 10.339 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    | 96.085     | 96.085     | 96.085     |   0.0 | 99.34
Neigh   | 0.16509    | 0.16509    | 0.16509    |   0.0 |  0.17
Comm    | 0.07783    | 0.07783    | 0.07783    |   0.0 |  0.08
Output  | 0.00016259 | 0.00016259 | 0.00016259 |   0.0 |  0.00
Modify  | 0.34039    | 0.34039    | 0.34039    |   0.0 |  0.35
Other   |            | 0.0553     |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2867 ave        2867 max        2867 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 = 12
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 = 276.683309750669, Press = -5.72509100080586
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  -2076.7824     -2076.7824     -2147.3697     -2147.3697      273.18013      273.18013      77113.272      77113.272      6.7242168      6.7242168    
      6000  -2078.6944     -2078.6944     -2151.1608     -2151.1608      280.45221      280.45221      76843.264      76843.264      8.2382073      8.2382073    
Loop time of 96.5154 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    | 95.862     | 95.862     | 95.862     |   0.0 | 99.32
Neigh   | 0.16599    | 0.16599    | 0.16599    |   0.0 |  0.17
Comm    | 0.078133   | 0.078133   | 0.078133   |   0.0 |  0.08
Output  | 0.00019365 | 0.00019365 | 0.00019365 |   0.0 |  0.00
Modify  | 0.35579    | 0.35579    | 0.35579    |   0.0 |  0.37
Other   |            | 0.05347    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2904 ave        2904 max        2904 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:        62650 ave       62650 max       62650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62650
Ave neighs/atom = 31.325
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.948721571309, Press = -15.1902492882053
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  -2078.6944     -2078.6944     -2151.1608     -2151.1608      280.45221      280.45221      76843.264      76843.264      8.2382073      8.2382073    
      7000  -2079.383      -2079.383      -2149.1945     -2149.1945      270.17754      270.17754      77484.938      77484.938     -568.95562     -568.95562    
Loop time of 96.6933 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.894 ns/day, 26.859 hours/ns, 10.342 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    | 96.025     | 96.025     | 96.025     |   0.0 | 99.31
Neigh   | 0.18002    | 0.18002    | 0.18002    |   0.0 |  0.19
Comm    | 0.079014   | 0.079014   | 0.079014   |   0.0 |  0.08
Output  | 0.00016463 | 0.00016463 | 0.00016463 |   0.0 |  0.00
Modify  | 0.35569    | 0.35569    | 0.35569    |   0.0 |  0.37
Other   |            | 0.05387    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2856 ave        2856 max        2856 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:        62004 ave       62004 max       62004 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62004
Ave neighs/atom = 31.002
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 = 273.218373409498, Press = 6.47092054155548
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  -2079.383      -2079.383      -2149.1945     -2149.1945      270.17754      270.17754      77484.938      77484.938     -568.95562     -568.95562    
      8000  -2079.8946     -2079.8946     -2149.5246     -2149.5246      269.47539      269.47539      76746.768      76746.768      314.64084      314.64084    
Loop time of 100.038 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.864 ns/day, 27.788 hours/ns, 9.996 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    | 99.338     | 99.338     | 99.338     |   0.0 | 99.30
Neigh   | 0.18347    | 0.18347    | 0.18347    |   0.0 |  0.18
Comm    | 0.081341   | 0.081341   | 0.081341   |   0.0 |  0.08
Output  | 0.00019849 | 0.00019849 | 0.00019849 |   0.0 |  0.00
Modify  | 0.3801     | 0.3801     | 0.3801     |   0.0 |  0.38
Other   |            | 0.05543    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2885 ave        2885 max        2885 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:        62870 ave       62870 max       62870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62870
Ave neighs/atom = 31.435
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 = 272.892526960315, Press = -2.42948085460505
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  -2079.8946     -2079.8946     -2149.5246     -2149.5246      269.47539      269.47539      76746.768      76746.768      314.64084      314.64084    
      9000  -2076.3648     -2076.3648     -2147.3904     -2147.3904      274.87619      274.87619      77095.503      77095.503      20.639843      20.639843    
Loop time of 101.105 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.855 ns/day, 28.085 hours/ns, 9.891 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    | 100.41     | 100.41     | 100.41     |   0.0 | 99.32
Neigh   | 0.16983    | 0.16983    | 0.16983    |   0.0 |  0.17
Comm    | 0.081363   | 0.081363   | 0.081363   |   0.0 |  0.08
Output  | 0.00019844 | 0.00019844 | 0.00019844 |   0.0 |  0.00
Modify  | 0.38419    | 0.38419    | 0.38419    |   0.0 |  0.38
Other   |            | 0.05582    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2874 ave        2874 max        2874 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:        62686 ave       62686 max       62686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62686
Ave neighs/atom = 31.343
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.383249716682, Press = -1.63303691114646
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  -2076.3648     -2076.3648     -2147.3904     -2147.3904      274.87619      274.87619      77095.503      77095.503      20.639843      20.639843    
     10000  -2080.0338     -2080.0338     -2149.3966     -2149.3966      268.44125      268.44125      77039.279      77039.279     -75.320633     -75.320633    
Loop time of 96.6325 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.894 ns/day, 26.842 hours/ns, 10.348 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    | 95.978     | 95.978     | 95.978     |   0.0 | 99.32
Neigh   | 0.16642    | 0.16642    | 0.16642    |   0.0 |  0.17
Comm    | 0.078077   | 0.078077   | 0.078077   |   0.0 |  0.08
Output  | 0.00019846 | 0.00019846 | 0.00019846 |   0.0 |  0.00
Modify  | 0.35665    | 0.35665    | 0.35665    |   0.0 |  0.37
Other   |            | 0.05328    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2879 ave        2879 max        2879 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:        62646 ave       62646 max       62646 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62646
Ave neighs/atom = 31.323
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.416415847932, Press = -0.680677338318861
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  -2080.0338     -2080.0338     -2149.3966     -2149.3966      268.44125      268.44125      77039.279      77039.279     -75.320633     -75.320633    
     11000  -2076.9222     -2076.9222     -2150.019      -2150.019       282.8922       282.8922       76999.812      76999.812      158.8649       158.8649     
Loop time of 99.5081 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.868 ns/day, 27.641 hours/ns, 10.049 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    | 98.826     | 98.826     | 98.826     |   0.0 | 99.31
Neigh   | 0.16851    | 0.16851    | 0.16851    |   0.0 |  0.17
Comm    | 0.080225   | 0.080225   | 0.080225   |   0.0 |  0.08
Output  | 0.00016773 | 0.00016773 | 0.00016773 |   0.0 |  0.00
Modify  | 0.37731    | 0.37731    | 0.37731    |   0.0 |  0.38
Other   |            | 0.05544    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2859 ave        2859 max        2859 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:        62788 ave       62788 max       62788 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62788
Ave neighs/atom = 31.394
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.149770092707, Press = 0.237647404746801
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  -2076.9222     -2076.9222     -2150.019      -2150.019       282.8922       282.8922       76999.812      76999.812      158.8649       158.8649     
     12000  -2076.8589     -2076.8589     -2148.7796     -2148.7796      278.34073      278.34073      77023.937      77023.937      4.7264193      4.7264193    
Loop time of 96.7745 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.893 ns/day, 26.882 hours/ns, 10.333 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    | 96.105     | 96.105     | 96.105     |   0.0 | 99.31
Neigh   | 0.17999    | 0.17999    | 0.17999    |   0.0 |  0.19
Comm    | 0.078202   | 0.078202   | 0.078202   |   0.0 |  0.08
Output  | 0.00016783 | 0.00016783 | 0.00016783 |   0.0 |  0.00
Modify  | 0.35735    | 0.35735    | 0.35735    |   0.0 |  0.37
Other   |            | 0.05351    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2890 ave        2890 max        2890 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:        62458 ave       62458 max       62458 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62458
Ave neighs/atom = 31.229
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 = 273.303843213642, Press = -4.21238304519091
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  -2076.8589     -2076.8589     -2148.7796     -2148.7796      278.34073      278.34073      77023.937      77023.937      4.7264193      4.7264193    
     13000  -2081.5694     -2081.5694     -2151.3119     -2151.3119      269.91095      269.91095      77008.232      77008.232     -169.74032     -169.74032    
Loop time of 110.837 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.780 ns/day, 30.788 hours/ns, 9.022 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    | 110.06     | 110.06     | 110.06     |   0.0 | 99.30
Neigh   | 0.17941    | 0.17941    | 0.17941    |   0.0 |  0.16
Comm    | 0.090345   | 0.090345   | 0.090345   |   0.0 |  0.08
Output  | 0.00021259 | 0.00021259 | 0.00021259 |   0.0 |  0.00
Modify  | 0.44396    | 0.44396    | 0.44396    |   0.0 |  0.40
Other   |            | 0.06102    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2889 ave        2889 max        2889 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:        62714 ave       62714 max       62714 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62714
Ave neighs/atom = 31.357
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.302185508606, Press = 0.925092076398832
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  -2081.5694     -2081.5694     -2151.3119     -2151.3119      269.91095      269.91095      77008.232      77008.232     -169.74032     -169.74032    
     14000  -2078.0256     -2078.0256     -2147.7101     -2147.7101      269.6864       269.6864       77040.783      77040.783      57.579166      57.579166    
Loop time of 97.7884 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.884 ns/day, 27.163 hours/ns, 10.226 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    | 97.138     | 97.138     | 97.138     |   0.0 | 99.33
Neigh   | 0.1524     | 0.1524     | 0.1524     |   0.0 |  0.16
Comm    | 0.078618   | 0.078618   | 0.078618   |   0.0 |  0.08
Output  | 0.00016918 | 0.00016918 | 0.00016918 |   0.0 |  0.00
Modify  | 0.36528    | 0.36528    | 0.36528    |   0.0 |  0.37
Other   |            | 0.05422    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2884 ave        2884 max        2884 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:        62532 ave       62532 max       62532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62532
Ave neighs/atom = 31.266
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.278690567141, Press = -0.956360852936117
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  -2078.0256     -2078.0256     -2147.7101     -2147.7101      269.6864       269.6864       77040.783      77040.783      57.579166      57.579166    
     15000  -2080.6786     -2080.6786     -2150.7439     -2150.7439      271.15983      271.15983      77048.559      77048.559     -109.11796     -109.11796    
Loop time of 97.0861 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.890 ns/day, 26.968 hours/ns, 10.300 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    | 96.429     | 96.429     | 96.429     |   0.0 | 99.32
Neigh   | 0.16667    | 0.16667    | 0.16667    |   0.0 |  0.17
Comm    | 0.078817   | 0.078817   | 0.078817   |   0.0 |  0.08
Output  | 0.0001696  | 0.0001696  | 0.0001696  |   0.0 |  0.00
Modify  | 0.35786    | 0.35786    | 0.35786    |   0.0 |  0.37
Other   |            | 0.05356    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2843 ave        2843 max        2843 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:        63028 ave       63028 max       63028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63028
Ave neighs/atom = 31.514
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.267925027396, Press = 0.992879845715477
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  -2080.6786     -2080.6786     -2150.7439     -2150.7439      271.15983      271.15983      77048.559      77048.559     -109.11796     -109.11796    
     16000  -2078.5651     -2078.5651     -2148.3521     -2148.3521      270.0828       270.0828       76790.16       76790.16       234.07768      234.07768    
Loop time of 107.27 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.805 ns/day, 29.797 hours/ns, 9.322 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    | 106.5      | 106.5      | 106.5      |   0.0 | 99.29
Neigh   | 0.19355    | 0.19355    | 0.19355    |   0.0 |  0.18
Comm    | 0.08808    | 0.08808    | 0.08808    |   0.0 |  0.08
Output  | 0.00021326 | 0.00021326 | 0.00021326 |   0.0 |  0.00
Modify  | 0.42349    | 0.42349    | 0.42349    |   0.0 |  0.39
Other   |            | 0.06007    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2875 ave        2875 max        2875 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:        62664 ave       62664 max       62664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62664
Ave neighs/atom = 31.332
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 = 273.194363695821, Press = -3.00469454431481
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  -2078.5651     -2078.5651     -2148.3521     -2148.3521      270.0828       270.0828       76790.16       76790.16       234.07768      234.07768    
     17000  -2081.4031     -2081.4031     -2150.2847     -2150.2847      266.57878      266.57878      77147.585      77147.585     -297.65459     -297.65459    
Loop time of 110.575 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.781 ns/day, 30.715 hours/ns, 9.044 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    | 109.79     | 109.79     | 109.79     |   0.0 | 99.29
Neigh   | 0.19342    | 0.19342    | 0.19342    |   0.0 |  0.17
Comm    | 0.089066   | 0.089066   | 0.089066   |   0.0 |  0.08
Output  | 0.00019752 | 0.00019752 | 0.00019752 |   0.0 |  0.00
Modify  | 0.4431     | 0.4431     | 0.4431     |   0.0 |  0.40
Other   |            | 0.06221    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2898 ave        2898 max        2898 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:        62748 ave       62748 max       62748 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62748
Ave neighs/atom = 31.374
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 = 273.211466821545, Press = 1.57985875520338
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) = 3.326 | 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   
     17000  -2081.4031     -2081.4031     -2150.2847     -2150.2847      266.57878      266.57878      77147.585      77147.585     -297.65459     -297.65459    
     18000  -2080.6264     -2080.6264     -2149.4304     -2149.4304      266.27866      266.27866      76795.829      76795.829      142.58863      142.58863    
Loop time of 110.704 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.780 ns/day, 30.751 hours/ns, 9.033 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    | 109.92     | 109.92     | 109.92     |   0.0 | 99.29
Neigh   | 0.17879    | 0.17879    | 0.17879    |   0.0 |  0.16
Comm    | 0.090257   | 0.090257   | 0.090257   |   0.0 |  0.08
Output  | 0.00021249 | 0.00021249 | 0.00021249 |   0.0 |  0.00
Modify  | 0.45124    | 0.45124    | 0.45124    |   0.0 |  0.41
Other   |            | 0.06293    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2881 ave        2881 max        2881 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:        62386 ave       62386 max       62386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62386
Ave neighs/atom = 31.193
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.285838541023, Press = -0.208355842919727
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  -2080.6264     -2080.6264     -2149.4304     -2149.4304      266.27866      266.27866      76795.829      76795.829      142.58863      142.58863    
     19000  -2077.6168     -2077.6168     -2147.8337     -2147.8337      271.74673      271.74673      76994.327      76994.327      156.28315      156.28315    
Loop time of 111.594 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.774 ns/day, 30.998 hours/ns, 8.961 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 | 99.30
Neigh   | 0.17876    | 0.17876    | 0.17876    |   0.0 |  0.16
Comm    | 0.089859   | 0.089859   | 0.089859   |   0.0 |  0.08
Output  | 0.00022609 | 0.00022609 | 0.00022609 |   0.0 |  0.00
Modify  | 0.4511     | 0.4511     | 0.4511     |   0.0 |  0.40
Other   |            | 0.06185    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2858 ave        2858 max        2858 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:        62636 ave       62636 max       62636 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62636
Ave neighs/atom = 31.318
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.374242448838, Press = -0.971834152779507
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  -2077.6168     -2077.6168     -2147.8337     -2147.8337      271.74673      271.74673      76994.327      76994.327      156.28315      156.28315    
     20000  -2078.2838     -2078.2838     -2149.3328     -2149.3328      274.96697      274.96697      76854.677      76854.677      73.991926      73.991926    
Loop time of 112.011 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.771 ns/day, 31.114 hours/ns, 8.928 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    | 111.22     | 111.22     | 111.22     |   0.0 | 99.30
Neigh   | 0.17963    | 0.17963    | 0.17963    |   0.0 |  0.16
Comm    | 0.091048   | 0.091048   | 0.091048   |   0.0 |  0.08
Output  | 0.00023088 | 0.00023088 | 0.00023088 |   0.0 |  0.00
Modify  | 0.45472    | 0.45472    | 0.45472    |   0.0 |  0.41
Other   |            | 0.06147    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2886 ave        2886 max        2886 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:        62912 ave       62912 max       62912 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62912
Ave neighs/atom = 31.456
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.493781749132, Press = 0.629759518205366
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  -2078.2838     -2078.2838     -2149.3328     -2149.3328      274.96697      274.96697      76854.677      76854.677      73.991926      73.991926    
     21000  -2076.3671     -2076.3671     -2146.4656     -2146.4656      271.28842      271.28842      77402.048      77402.048     -465.45983     -465.45983    
Loop time of 112.081 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.771 ns/day, 31.134 hours/ns, 8.922 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    | 111.3      | 111.3      | 111.3      |   0.0 | 99.30
Neigh   | 0.18194    | 0.18194    | 0.18194    |   0.0 |  0.16
Comm    | 0.090136   | 0.090136   | 0.090136   |   0.0 |  0.08
Output  | 0.00022094 | 0.00022094 | 0.00022094 |   0.0 |  0.00
Modify  | 0.45017    | 0.45017    | 0.45017    |   0.0 |  0.40
Other   |            | 0.0609     |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2875 ave        2875 max        2875 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:        62114 ave       62114 max       62114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62114
Ave neighs/atom = 31.057
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.472420336724, Press = -1.42921140074478
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  -2076.3671     -2076.3671     -2146.4656     -2146.4656      271.28842      271.28842      77402.048      77402.048     -465.45983     -465.45983    
     22000  -2077.5389     -2077.5389     -2149.9306     -2149.9306      280.16332      280.16332      76631.341      76631.341      294.92686      294.92686    
Loop time of 98.533 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.877 ns/day, 27.370 hours/ns, 10.149 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    | 97.848     | 97.848     | 97.848     |   0.0 | 99.30
Neigh   | 0.18192    | 0.18192    | 0.18192    |   0.0 |  0.18
Comm    | 0.079169   | 0.079169   | 0.079169   |   0.0 |  0.08
Output  | 0.00021619 | 0.00021619 | 0.00021619 |   0.0 |  0.00
Modify  | 0.36845    | 0.36845    | 0.36845    |   0.0 |  0.37
Other   |            | 0.05523    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2846 ave        2846 max        2846 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:        63446 ave       63446 max       63446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63446
Ave neighs/atom = 31.723
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 = 273.516497772522, Press = 1.39729287483308
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  -2077.5389     -2077.5389     -2149.9306     -2149.9306      280.16332      280.16332      76631.341      76631.341      294.92686      294.92686    
     23000  -2080.109      -2080.109      -2150.6489     -2150.6489      272.99667      272.99667      77042.175      77042.175     -113.27842     -113.27842    
Loop time of 111.703 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.773 ns/day, 31.029 hours/ns, 8.952 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 | 99.29
Neigh   | 0.19477    | 0.19477    | 0.19477    |   0.0 |  0.17
Comm    | 0.090055   | 0.090055   | 0.090055   |   0.0 |  0.08
Output  | 0.00016831 | 0.00016831 | 0.00016831 |   0.0 |  0.00
Modify  | 0.44889    | 0.44889    | 0.44889    |   0.0 |  0.40
Other   |            | 0.06074    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2866 ave        2866 max        2866 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:        62662 ave       62662 max       62662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62662
Ave neighs/atom = 31.331
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 = 273.439313873598, Press = -0.637784447924352
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  -2080.109      -2080.109      -2150.6489     -2150.6489      272.99667      272.99667      77042.175      77042.175     -113.27842     -113.27842    
     24000  -2079.0422     -2079.0422     -2150.4099     -2150.4099      276.20019      276.20019      76846.046      76846.046      57.666121      57.666121    
Loop time of 111.49 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.775 ns/day, 30.970 hours/ns, 8.969 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    | 110.71     | 110.71     | 110.71     |   0.0 | 99.30
Neigh   | 0.1795     | 0.1795     | 0.1795     |   0.0 |  0.16
Comm    | 0.089948   | 0.089948   | 0.089948   |   0.0 |  0.08
Output  | 0.00017199 | 0.00017199 | 0.00017199 |   0.0 |  0.00
Modify  | 0.44799    | 0.44799    | 0.44799    |   0.0 |  0.40
Other   |            | 0.06171    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2898 ave        2898 max        2898 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:        62968 ave       62968 max       62968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62968
Ave neighs/atom = 31.484
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.287027204174, Press = 0.39702554454954
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  -2079.0422     -2079.0422     -2150.4099     -2150.4099      276.20019      276.20019      76846.046      76846.046      57.666121      57.666121    
     25000  -2080.2841     -2080.2841     -2150.8042     -2150.8042      272.91998      272.91998      76792.463      76792.463      176.18203      176.18203    
Loop time of 111.484 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.775 ns/day, 30.968 hours/ns, 8.970 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    | 110.7      | 110.7      | 110.7      |   0.0 | 99.30
Neigh   | 0.181      | 0.181      | 0.181      |   0.0 |  0.16
Comm    | 0.089624   | 0.089624   | 0.089624   |   0.0 |  0.08
Output  | 0.00025569 | 0.00025569 | 0.00025569 |   0.0 |  0.00
Modify  | 0.44913    | 0.44913    | 0.44913    |   0.0 |  0.40
Other   |            | 0.06072    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2856 ave        2856 max        2856 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:        62804 ave       62804 max       62804 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62804
Ave neighs/atom = 31.402
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.266208619673, Press = -0.403672906306709
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  -2080.2841     -2080.2841     -2150.8042     -2150.8042      272.91998      272.91998      76792.463      76792.463      176.18203      176.18203    
     26000  -2080.7808     -2080.7808     -2149.217      -2149.217       264.85508      264.85508      77377.022      77377.022     -496.07503     -496.07503    
Loop time of 110.868 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.779 ns/day, 30.797 hours/ns, 9.020 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    | 110.09     | 110.09     | 110.09     |   0.0 | 99.30
Neigh   | 0.1785     | 0.1785     | 0.1785     |   0.0 |  0.16
Comm    | 0.089448   | 0.089448   | 0.089448   |   0.0 |  0.08
Output  | 0.00021549 | 0.00021549 | 0.00021549 |   0.0 |  0.00
Modify  | 0.45178    | 0.45178    | 0.45178    |   0.0 |  0.41
Other   |            | 0.06115    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2882 ave        2882 max        2882 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:        62564 ave       62564 max       62564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62564
Ave neighs/atom = 31.282
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.263502544424, Press = -0.463530808595147
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  -2080.7808     -2080.7808     -2149.217      -2149.217       264.85508      264.85508      77377.022      77377.022     -496.07503     -496.07503    
     27000  -2081.9273     -2081.9273     -2152.2259     -2152.2259      272.06273      272.06273      76620.375      76620.375      318.09126      318.09126    
Loop time of 110.48 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.782 ns/day, 30.689 hours/ns, 9.051 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    | 109.71     | 109.71     | 109.71     |   0.0 | 99.30
Neigh   | 0.19197    | 0.19197    | 0.19197    |   0.0 |  0.17
Comm    | 0.087539   | 0.087539   | 0.087539   |   0.0 |  0.08
Output  | 0.00022915 | 0.00022915 | 0.00022915 |   0.0 |  0.00
Modify  | 0.43514    | 0.43514    | 0.43514    |   0.0 |  0.39
Other   |            | 0.05958    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2860 ave        2860 max        2860 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:        63124 ave       63124 max       63124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63124
Ave neighs/atom = 31.562
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 = 273.208252775684, Press = 0.391051430940021
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  -2081.9273     -2081.9273     -2152.2259     -2152.2259      272.06273      272.06273      76620.375      76620.375      318.09126      318.09126    
     28000  -2077.5632     -2077.5632     -2145.9938     -2145.9938      264.83371      264.83371      77193.491      77193.491     -169.48238     -169.48238    
Loop time of 108.763 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.794 ns/day, 30.212 hours/ns, 9.194 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    | 108.02     | 108.02     | 108.02     |   0.0 | 99.31
Neigh   | 0.1776     | 0.1776     | 0.1776     |   0.0 |  0.16
Comm    | 0.086215   | 0.086215   | 0.086215   |   0.0 |  0.08
Output  | 0.00016841 | 0.00016841 | 0.00016841 |   0.0 |  0.00
Modify  | 0.42355    | 0.42355    | 0.42355    |   0.0 |  0.39
Other   |            | 0.05889    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2865 ave        2865 max        2865 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:        62552 ave       62552 max       62552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62552
Ave neighs/atom = 31.276
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.124956490873, Press = -0.516144935115752
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   
     28000  -2077.5632     -2077.5632     -2145.9938     -2145.9938      264.83371      264.83371      77193.491      77193.491     -169.48238     -169.48238    
     29000  -2080.3048     -2080.3048     -2150.713      -2150.713       272.48688      272.48688      76849.62       76849.62      -110.75585     -110.75585    
Loop time of 96.1094 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.899 ns/day, 26.697 hours/ns, 10.405 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    | 95.444     | 95.444     | 95.444     |   0.0 | 99.31
Neigh   | 0.17905    | 0.17905    | 0.17905    |   0.0 |  0.19
Comm    | 0.077062   | 0.077062   | 0.077062   |   0.0 |  0.08
Output  | 0.00017235 | 0.00017235 | 0.00017235 |   0.0 |  0.00
Modify  | 0.35475    | 0.35475    | 0.35475    |   0.0 |  0.37
Other   |            | 0.05443    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2892 ave        2892 max        2892 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:        62892 ave       62892 max       62892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62892
Ave neighs/atom = 31.446
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 = 273.143736404257, Press = 0.397940810633949
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   
     29000  -2080.3048     -2080.3048     -2150.713      -2150.713       272.48688      272.48688      76849.62       76849.62      -110.75585     -110.75585    
     30000  -2078.9125     -2078.9125     -2150.5347     -2150.5347      277.1854       277.1854       77074.954      77074.954     -185.38761     -185.38761    
Loop time of 95.9768 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.900 ns/day, 26.660 hours/ns, 10.419 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    | 95.326     | 95.326     | 95.326     |   0.0 | 99.32
Neigh   | 0.16565    | 0.16565    | 0.16565    |   0.0 |  0.17
Comm    | 0.076401   | 0.076401   | 0.076401   |   0.0 |  0.08
Output  | 0.00016964 | 0.00016964 | 0.00016964 |   0.0 |  0.00
Modify  | 0.35461    | 0.35461    | 0.35461    |   0.0 |  0.37
Other   |            | 0.05434    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2870 ave        2870 max        2870 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:        62546 ave       62546 max       62546 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62546
Ave neighs/atom = 31.273
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
76988.3323577401

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0