# 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 = 0.003 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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  -2145.0192     -2145.0192     -2225.9344     -2225.9344      313.15         313.15         73828.774      73828.774      1170.6385      1170.6385    
      1000  -2050.8334     -2050.8334     -2131.0125     -2131.0125      310.3012       310.3012       77921.564      77921.564     -272.08541     -272.08541    
Loop time of 108.516 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.796 ns/day, 30.143 hours/ns, 9.215 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    | 107.76     | 107.76     | 107.76     |   0.0 | 99.30
Neigh   | 0.19175    | 0.19175    | 0.19175    |   0.0 |  0.18
Comm    | 0.087207   | 0.087207   | 0.087207   |   0.0 |  0.08
Output  | 0.00029163 | 0.00029163 | 0.00029163 |   0.0 |  0.00
Modify  | 0.41648    | 0.41648    | 0.41648    |   0.0 |  0.38
Other   |            | 0.06016    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2777 ave        2777 max        2777 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:        63326 ave       63326 max       63326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63326
Ave neighs/atom = 31.663
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  -2050.8334     -2050.8334     -2131.0125     -2131.0125      310.3012       310.3012       77921.564      77921.564     -272.08541     -272.08541    
      2000  -2057.0877     -2057.0877     -2137.9137     -2137.9137      312.80503      312.80503      77485.571      77485.571     -89.924292     -89.924292    
Loop time of 109.81 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.787 ns/day, 30.503 hours/ns, 9.107 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    | 109.07     | 109.07     | 109.07     |   0.0 | 99.33
Neigh   | 0.19221    | 0.19221    | 0.19221    |   0.0 |  0.18
Comm    | 0.084881   | 0.084881   | 0.084881   |   0.0 |  0.08
Output  | 0.0002471  | 0.0002471  | 0.0002471  |   0.0 |  0.00
Modify  | 0.40193    | 0.40193    | 0.40193    |   0.0 |  0.37
Other   |            | 0.05941    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2849 ave        2849 max        2849 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:        63018 ave       63018 max       63018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63018
Ave neighs/atom = 31.509
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   
      2000  -2057.0877     -2057.0877     -2137.9137     -2137.9137      312.80503      312.80503      77485.571      77485.571     -89.924292     -89.924292    
      3000  -2056.753      -2056.753      -2136.1822     -2136.1822      307.39914      307.39914      77364.336      77364.336      261.61191      261.61191    
Loop time of 110.08 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.785 ns/day, 30.578 hours/ns, 9.084 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    | 109.33     | 109.33     | 109.33     |   0.0 | 99.32
Neigh   | 0.19151    | 0.19151    | 0.19151    |   0.0 |  0.17
Comm    | 0.086453   | 0.086453   | 0.086453   |   0.0 |  0.08
Output  | 0.00020638 | 0.00020638 | 0.00020638 |   0.0 |  0.00
Modify  | 0.41335    | 0.41335    | 0.41335    |   0.0 |  0.38
Other   |            | 0.06104    |            |       |  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:        62952 ave       62952 max       62952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62952
Ave neighs/atom = 31.476
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  -2056.753      -2056.753      -2136.1822     -2136.1822      307.39914      307.39914      77364.336      77364.336      261.61191      261.61191    
      4000  -2054.6303     -2054.6303     -2137.2731     -2137.2731      319.83609      319.83609      77703.235      77703.235     -339.61705     -339.61705    
Loop time of 110.177 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.784 ns/day, 30.605 hours/ns, 9.076 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    | 109.41     | 109.41     | 109.41     |   0.0 | 99.30
Neigh   | 0.20805    | 0.20805    | 0.20805    |   0.0 |  0.19
Comm    | 0.086702   | 0.086702   | 0.086702   |   0.0 |  0.08
Output  | 0.00020732 | 0.00020732 | 0.00020732 |   0.0 |  0.00
Modify  | 0.41383    | 0.41383    | 0.41383    |   0.0 |  0.38
Other   |            | 0.06106    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2852 ave        2852 max        2852 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:        62610 ave       62610 max       62610 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62610
Ave neighs/atom = 31.305
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   
      4000  -2054.6303     -2054.6303     -2137.2731     -2137.2731      319.83609      319.83609      77703.235      77703.235     -339.61705     -339.61705    
      5000  -2056.6301     -2056.6301     -2138.2039     -2138.2039      315.69908      315.69908      77443.502      77443.502     -30.104083     -30.104083    
Loop time of 110.63 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.781 ns/day, 30.731 hours/ns, 9.039 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    | 109.86     | 109.86     | 109.86     |   0.0 | 99.31
Neigh   | 0.19296    | 0.19296    | 0.19296    |   0.0 |  0.17
Comm    | 0.087495   | 0.087495   | 0.087495   |   0.0 |  0.08
Output  | 0.0001667  | 0.0001667  | 0.0001667  |   0.0 |  0.00
Modify  | 0.42576    | 0.42576    | 0.42576    |   0.0 |  0.38
Other   |            | 0.06135    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2827 ave        2827 max        2827 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:        62904 ave       62904 max       62904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62904
Ave neighs/atom = 31.452
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 = 314.13021932585, Press = -49.8444455514309
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  -2056.6301     -2056.6301     -2138.2039     -2138.2039      315.69908      315.69908      77443.502      77443.502     -30.104083     -30.104083    
      6000  -2052.772      -2052.772      -2135.2813     -2135.2813      319.31981      319.31981      77461.471      77461.471      149.77693      149.77693    
Loop time of 111.285 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.776 ns/day, 30.912 hours/ns, 8.986 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    | 110.49     | 110.49     | 110.49     |   0.0 | 99.29
Neigh   | 0.19507    | 0.19507    | 0.19507    |   0.0 |  0.18
Comm    | 0.087362   | 0.087362   | 0.087362   |   0.0 |  0.08
Output  | 0.0002294  | 0.0002294  | 0.0002294  |   0.0 |  0.00
Modify  | 0.44601    | 0.44601    | 0.44601    |   0.0 |  0.40
Other   |            | 0.0615     |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2863 ave        2863 max        2863 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:        63148 ave       63148 max       63148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63148
Ave neighs/atom = 31.574
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 = 313.631494114194, Press = -1.61155146557676
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  -2052.772      -2052.772      -2135.2813     -2135.2813      319.31981      319.31981      77461.471      77461.471      149.77693      149.77693    
      7000  -2055.6245     -2055.6245     -2136.5229     -2136.5229      313.08506      313.08506      77945.031      77945.031     -459.95299     -459.95299    
Loop time of 104.144 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.830 ns/day, 28.929 hours/ns, 9.602 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    | 103.41     | 103.41     | 103.41     |   0.0 | 99.30
Neigh   | 0.1876     | 0.1876     | 0.1876     |   0.0 |  0.18
Comm    | 0.082908   | 0.082908   | 0.082908   |   0.0 |  0.08
Output  | 0.00016767 | 0.00016767 | 0.00016767 |   0.0 |  0.00
Modify  | 0.40173    | 0.40173    | 0.40173    |   0.0 |  0.39
Other   |            | 0.05669    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2823 ave        2823 max        2823 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:        62818 ave       62818 max       62818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62818
Ave neighs/atom = 31.409
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 = 313.221439861938, Press = -1.23005971098359
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  -2055.6245     -2055.6245     -2136.5229     -2136.5229      313.08506      313.08506      77945.031      77945.031     -459.95299     -459.95299    
      8000  -2055.637      -2055.637      -2136.1833     -2136.1833      311.72283      311.72283      77415.733      77415.733      59.139556      59.139556    
Loop time of 96.569 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.895 ns/day, 26.825 hours/ns, 10.355 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    | 95.889     | 95.889     | 95.889     |   0.0 | 99.30
Neigh   | 0.19353    | 0.19353    | 0.19353    |   0.0 |  0.20
Comm    | 0.077769   | 0.077769   | 0.077769   |   0.0 |  0.08
Output  | 0.00020167 | 0.00020167 | 0.00020167 |   0.0 |  0.00
Modify  | 0.35517    | 0.35517    | 0.35517    |   0.0 |  0.37
Other   |            | 0.05321    |            |       |  0.06

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:        63114 ave       63114 max       63114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63114
Ave neighs/atom = 31.557
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 = 313.393696741043, Press = -7.09549215635208
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  -2055.637      -2055.637      -2136.1833     -2136.1833      311.72283      311.72283      77415.733      77415.733      59.139556      59.139556    
      9000  -2057.6453     -2057.6453     -2136.7592     -2136.7592      306.1793       306.1793       77413.621      77413.621      51.066506      51.066506    
Loop time of 96.5464 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.895 ns/day, 26.818 hours/ns, 10.358 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    | 95.88      | 95.88      | 95.88      |   0.0 | 99.31
Neigh   | 0.17976    | 0.17976    | 0.17976    |   0.0 |  0.19
Comm    | 0.077737   | 0.077737   | 0.077737   |   0.0 |  0.08
Output  | 0.00016658 | 0.00016658 | 0.00016658 |   0.0 |  0.00
Modify  | 0.35488    | 0.35488    | 0.35488    |   0.0 |  0.37
Other   |            | 0.05358    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2841 ave        2841 max        2841 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:        62934 ave       62934 max       62934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62934
Ave neighs/atom = 31.467
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 = 313.676015962213, Press = -0.534570138832027
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  -2057.6453     -2057.6453     -2136.7592     -2136.7592      306.1793       306.1793       77413.621      77413.621      51.066506      51.066506    
     10000  -2055.7475     -2055.7475     -2134.6315     -2134.6315      305.28912      305.28912      77508.578      77508.578      176.40878      176.40878    
Loop time of 96.4035 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.896 ns/day, 26.779 hours/ns, 10.373 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    | 95.738     | 95.738     | 95.738     |   0.0 | 99.31
Neigh   | 0.17978    | 0.17978    | 0.17978    |   0.0 |  0.19
Comm    | 0.077625   | 0.077625   | 0.077625   |   0.0 |  0.08
Output  | 0.0001694  | 0.0001694  | 0.0001694  |   0.0 |  0.00
Modify  | 0.35469    | 0.35469    | 0.35469    |   0.0 |  0.37
Other   |            | 0.05339    |            |       |  0.06

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:        63226 ave       63226 max       63226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63226
Ave neighs/atom = 31.613
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 = 313.4219875912, Press = 0.442966610091537
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  -2055.7475     -2055.7475     -2134.6315     -2134.6315      305.28912      305.28912      77508.578      77508.578      176.40878      176.40878    
     11000  -2054.6059     -2054.6059     -2135.3414     -2135.3414      312.45461      312.45461      77589.399      77589.399     -143.12841     -143.12841    
Loop time of 96.599 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.894 ns/day, 26.833 hours/ns, 10.352 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    | 95.933     | 95.933     | 95.933     |   0.0 | 99.31
Neigh   | 0.17982    | 0.17982    | 0.17982    |   0.0 |  0.19
Comm    | 0.077231   | 0.077231   | 0.077231   |   0.0 |  0.08
Output  | 0.00020042 | 0.00020042 | 0.00020042 |   0.0 |  0.00
Modify  | 0.35505    | 0.35505    | 0.35505    |   0.0 |  0.37
Other   |            | 0.05346    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2853 ave        2853 max        2853 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:        63222 ave       63222 max       63222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63222
Ave neighs/atom = 31.611
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 = 313.730280240751, Press = 5.15863086093675
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  -2054.6059     -2054.6059     -2135.3414     -2135.3414      312.45461      312.45461      77589.399      77589.399     -143.12841     -143.12841    
     12000  -2056.5733     -2056.5733     -2136.1666     -2136.1666      308.03408      308.03408      77736.036      77736.036     -124.56609     -124.56609    
Loop time of 96.6147 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.894 ns/day, 26.837 hours/ns, 10.350 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    | 95.949     | 95.949     | 95.949     |   0.0 | 99.31
Neigh   | 0.17936    | 0.17936    | 0.17936    |   0.0 |  0.19
Comm    | 0.076871   | 0.076871   | 0.076871   |   0.0 |  0.08
Output  | 0.00020189 | 0.00020189 | 0.00020189 |   0.0 |  0.00
Modify  | 0.35546    | 0.35546    | 0.35546    |   0.0 |  0.37
Other   |            | 0.05354    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2792 ave        2792 max        2792 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 = 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 = 313.566114064538, Press = -4.38121356266883
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  -2056.5733     -2056.5733     -2136.1666     -2136.1666      308.03408      308.03408      77736.036      77736.036     -124.56609     -124.56609    
     13000  -2054.2198     -2054.2198     -2133.6901     -2133.6901      307.55835      307.55835      77470.111      77470.111      72.96161       72.96161     
Loop time of 108.571 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.796 ns/day, 30.159 hours/ns, 9.211 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    | 107.8      | 107.8      | 107.8      |   0.0 | 99.29
Neigh   | 0.19364    | 0.19364    | 0.19364    |   0.0 |  0.18
Comm    | 0.085815   | 0.085815   | 0.085815   |   0.0 |  0.08
Output  | 0.00016736 | 0.00016736 | 0.00016736 |   0.0 |  0.00
Modify  | 0.42959    | 0.42959    | 0.42959    |   0.0 |  0.40
Other   |            | 0.0591     |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2820 ave        2820 max        2820 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:        62736 ave       62736 max       62736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62736
Ave neighs/atom = 31.368
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 = 313.473031738057, Press = -1.81183634098352
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  -2054.2198     -2054.2198     -2133.6901     -2133.6901      307.55835      307.55835      77470.111      77470.111      72.96161       72.96161     
     14000  -2059.2706     -2059.2706     -2138.5442     -2138.5442      306.79703      306.79703      77384.76       77384.76      -105.52155     -105.52155    
Loop time of 106.527 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.811 ns/day, 29.591 hours/ns, 9.387 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    | 105.78     | 105.78     | 105.78     |   0.0 | 99.30
Neigh   | 0.18922    | 0.18922    | 0.18922    |   0.0 |  0.18
Comm    | 0.084479   | 0.084479   | 0.084479   |   0.0 |  0.08
Output  | 0.00016642 | 0.00016642 | 0.00016642 |   0.0 |  0.00
Modify  | 0.41512    | 0.41512    | 0.41512    |   0.0 |  0.39
Other   |            | 0.05865    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2831 ave        2831 max        2831 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:        63278 ave       63278 max       63278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63278
Ave neighs/atom = 31.639
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 = 313.412476621273, Press = 1.13288443205274
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  -2059.2706     -2059.2706     -2138.5442     -2138.5442      306.79703      306.79703      77384.76       77384.76      -105.52155     -105.52155    
     15000  -2056.972      -2056.972      -2138.4488     -2138.4488      315.32341      315.32341      77566.11       77566.11      -121.88504     -121.88504    
Loop time of 98.762 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.875 ns/day, 27.434 hours/ns, 10.125 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    | 98.078     | 98.078     | 98.078     |   0.0 | 99.31
Neigh   | 0.1811     | 0.1811     | 0.1811     |   0.0 |  0.18
Comm    | 0.078903   | 0.078903   | 0.078903   |   0.0 |  0.08
Output  | 0.00017011 | 0.00017011 | 0.00017011 |   0.0 |  0.00
Modify  | 0.36984    | 0.36984    | 0.36984    |   0.0 |  0.37
Other   |            | 0.05423    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2871 ave        2871 max        2871 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:        62756 ave       62756 max       62756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62756
Ave neighs/atom = 31.378
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 = 313.448848368695, Press = -0.411731942585045
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  -2056.972      -2056.972      -2138.4488     -2138.4488      315.32341      315.32341      77566.11       77566.11      -121.88504     -121.88504    
     16000  -2057.3905     -2057.3905     -2138.3031     -2138.3031      313.14019      313.14019      77504.494      77504.494     -94.544307     -94.544307    
Loop time of 96.5262 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.895 ns/day, 26.813 hours/ns, 10.360 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    | 95.858     | 95.858     | 95.858     |   0.0 | 99.31
Neigh   | 0.17938    | 0.17938    | 0.17938    |   0.0 |  0.19
Comm    | 0.077598   | 0.077598   | 0.077598   |   0.0 |  0.08
Output  | 0.00017118 | 0.00017118 | 0.00017118 |   0.0 |  0.00
Modify  | 0.35743    | 0.35743    | 0.35743    |   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:           2816 ave        2816 max        2816 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:        63152 ave       63152 max       63152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63152
Ave neighs/atom = 31.576
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 = 313.210222553027, Press = -0.238653650333877
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  -2057.3905     -2057.3905     -2138.3031     -2138.3031      313.14019      313.14019      77504.494      77504.494     -94.544307     -94.544307    
     17000  -2060.3104     -2060.3104     -2139.587      -2139.587       306.80866      306.80866      77389.714      77389.714      196.41606      196.41606    
Loop time of 96.7457 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.893 ns/day, 26.874 hours/ns, 10.336 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    | 96.077     | 96.077     | 96.077     |   0.0 | 99.31
Neigh   | 0.18004    | 0.18004    | 0.18004    |   0.0 |  0.19
Comm    | 0.077768   | 0.077768   | 0.077768   |   0.0 |  0.08
Output  | 0.00017026 | 0.00017026 | 0.00017026 |   0.0 |  0.00
Modify  | 0.35677    | 0.35677    | 0.35677    |   0.0 |  0.37
Other   |            | 0.05399    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2830 ave        2830 max        2830 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 = 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 = 313.221953613982, Press = -0.955887887197784
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  -2060.3104     -2060.3104     -2139.587      -2139.587       306.80866      306.80866      77389.714      77389.714      196.41606      196.41606    
     18000  -2056.0148     -2056.0148     -2134.8204     -2134.8204      304.98569      304.98569      77487.406      77487.406     -47.983636     -47.983636    
Loop time of 96.4694 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.896 ns/day, 26.797 hours/ns, 10.366 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    | 95.803     | 95.803     | 95.803     |   0.0 | 99.31
Neigh   | 0.17952    | 0.17952    | 0.17952    |   0.0 |  0.19
Comm    | 0.077431   | 0.077431   | 0.077431   |   0.0 |  0.08
Output  | 0.0001696  | 0.0001696  | 0.0001696  |   0.0 |  0.00
Modify  | 0.35547    | 0.35547    | 0.35547    |   0.0 |  0.37
Other   |            | 0.05401    |            |       |  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:        63252 ave       63252 max       63252 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63252
Ave neighs/atom = 31.626
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 = 313.108834463124, Press = 1.2413452071383
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  -2056.0148     -2056.0148     -2134.8204     -2134.8204      304.98569      304.98569      77487.406      77487.406     -47.983636     -47.983636    
     19000  -2052.4897     -2052.4897     -2132.2442     -2132.2442      308.65815      308.65815      78105.056      78105.056     -489.86023     -489.86023    
Loop time of 96.0989 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.899 ns/day, 26.694 hours/ns, 10.406 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    | 95.42      | 95.42      | 95.42      |   0.0 | 99.29
Neigh   | 0.19252    | 0.19252    | 0.19252    |   0.0 |  0.20
Comm    | 0.076647   | 0.076647   | 0.076647   |   0.0 |  0.08
Output  | 0.00020239 | 0.00020239 | 0.00020239 |   0.0 |  0.00
Modify  | 0.35491    | 0.35491    | 0.35491    |   0.0 |  0.37
Other   |            | 0.05428    |            |       |  0.06

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:        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 = 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 = 313.203554395758, Press = -0.695141261505286
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  -2052.4897     -2052.4897     -2132.2442     -2132.2442      308.65815      308.65815      78105.056      78105.056     -489.86023     -489.86023    
     20000  -2054.5639     -2054.5639     -2137.5317     -2137.5317      321.09412      321.09412      77403.478      77403.478      199.96138      199.96138    
Loop time of 96.8817 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.892 ns/day, 26.912 hours/ns, 10.322 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    | 96.196     | 96.196     | 96.196     |   0.0 | 99.29
Neigh   | 0.19483    | 0.19483    | 0.19483    |   0.0 |  0.20
Comm    | 0.078607   | 0.078607   | 0.078607   |   0.0 |  0.08
Output  | 0.00017163 | 0.00017163 | 0.00017163 |   0.0 |  0.00
Modify  | 0.35848    | 0.35848    | 0.35848    |   0.0 |  0.37
Other   |            | 0.05374    |            |       |  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:        63150 ave       63150 max       63150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63150
Ave neighs/atom = 31.575
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 = 313.382563579101, Press = -0.736704749401258
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  -2054.5639     -2054.5639     -2137.5317     -2137.5317      321.09412      321.09412      77403.478      77403.478      199.96138      199.96138    
     21000  -2055.0919     -2055.0919     -2136.3054     -2136.3054      314.30468      314.30468      77614.614      77614.614     -19.261131     -19.261131    
Loop time of 97.3071 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.888 ns/day, 27.030 hours/ns, 10.277 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    | 96.636     | 96.636     | 96.636     |   0.0 | 99.31
Neigh   | 0.18064    | 0.18064    | 0.18064    |   0.0 |  0.19
Comm    | 0.078376   | 0.078376   | 0.078376   |   0.0 |  0.08
Output  | 0.00016859 | 0.00016859 | 0.00016859 |   0.0 |  0.00
Modify  | 0.35828    | 0.35828    | 0.35828    |   0.0 |  0.37
Other   |            | 0.05371    |            |       |  0.06

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:        62884 ave       62884 max       62884 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62884
Ave neighs/atom = 31.442
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 = 313.411438834527, Press = 0.260483858070267
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  -2055.0919     -2055.0919     -2136.3054     -2136.3054      314.30468      314.30468      77614.614      77614.614     -19.261131     -19.261131    
     22000  -2056.4575     -2056.4575     -2137.5448     -2137.5448      313.816        313.816        77353.036      77353.036      68.859967      68.859967    
Loop time of 96.9116 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.892 ns/day, 26.920 hours/ns, 10.319 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    | 96.244     | 96.244     | 96.244     |   0.0 | 99.31
Neigh   | 0.1801     | 0.1801     | 0.1801     |   0.0 |  0.19
Comm    | 0.077125   | 0.077125   | 0.077125   |   0.0 |  0.08
Output  | 0.00017029 | 0.00017029 | 0.00017029 |   0.0 |  0.00
Modify  | 0.35724    | 0.35724    | 0.35724    |   0.0 |  0.37
Other   |            | 0.05331    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2871 ave        2871 max        2871 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:        62940 ave       62940 max       62940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62940
Ave neighs/atom = 31.47
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 = 313.437884449589, Press = -0.665524487611475
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  -2056.4575     -2056.4575     -2137.5448     -2137.5448      313.816        313.816        77353.036      77353.036      68.859967      68.859967    
     23000  -2056.067      -2056.067      -2138.2477     -2138.2477      318.04775      318.04775      77700.274      77700.274     -376.51719     -376.51719    
Loop time of 96.4714 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.896 ns/day, 26.798 hours/ns, 10.366 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    | 95.805     | 95.805     | 95.805     |   0.0 | 99.31
Neigh   | 0.17961    | 0.17961    | 0.17961    |   0.0 |  0.19
Comm    | 0.07752    | 0.07752    | 0.07752    |   0.0 |  0.08
Output  | 0.00017354 | 0.00017354 | 0.00017354 |   0.0 |  0.00
Modify  | 0.35514    | 0.35514    | 0.35514    |   0.0 |  0.37
Other   |            | 0.05413    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2841 ave        2841 max        2841 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:        63040 ave       63040 max       63040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63040
Ave neighs/atom = 31.52
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 = 313.489039158735, Press = 0.86643866627503
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  -2056.067      -2056.067      -2138.2477     -2138.2477      318.04775      318.04775      77700.274      77700.274     -376.51719     -376.51719    
     24000  -2056.7229     -2056.7229     -2135.5238     -2135.5238      304.96749      304.96749      77642.891      77642.891     -130.20412     -130.20412    
Loop time of 97.0032 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.891 ns/day, 26.945 hours/ns, 10.309 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    | 96.318     | 96.318     | 96.318     |   0.0 | 99.29
Neigh   | 0.194      | 0.194      | 0.194      |   0.0 |  0.20
Comm    | 0.078933   | 0.078933   | 0.078933   |   0.0 |  0.08
Output  | 0.00021342 | 0.00021342 | 0.00021342 |   0.0 |  0.00
Modify  | 0.35805    | 0.35805    | 0.35805    |   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:           2834 ave        2834 max        2834 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:        62328 ave       62328 max       62328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62328
Ave neighs/atom = 31.164
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 = 313.350483008004, Press = -1.73269655710991
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  -2056.7229     -2056.7229     -2135.5238     -2135.5238      304.96749      304.96749      77642.891      77642.891     -130.20412     -130.20412    
     25000  -2059.8917     -2059.8917     -2137.9407     -2137.9407      302.05769      302.05769      76996.368      76996.368      413.05166      413.05166    
Loop time of 97.0494 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.890 ns/day, 26.958 hours/ns, 10.304 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    | 96.366     | 96.366     | 96.366     |   0.0 | 99.30
Neigh   | 0.19435    | 0.19435    | 0.19435    |   0.0 |  0.20
Comm    | 0.07832    | 0.07832    | 0.07832    |   0.0 |  0.08
Output  | 0.00016851 | 0.00016851 | 0.00016851 |   0.0 |  0.00
Modify  | 0.35703    | 0.35703    | 0.35703    |   0.0 |  0.37
Other   |            | 0.05322    |            |       |  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:        63430 ave       63430 max       63430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63430
Ave neighs/atom = 31.715
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 = 313.382413739273, Press = 0.139919331326924
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  -2059.8917     -2059.8917     -2137.9407     -2137.9407      302.05769      302.05769      76996.368      76996.368      413.05166      413.05166    
     26000  -2056.8294     -2056.8294     -2138.6481     -2138.6481      316.64665      316.64665      77545.262      77545.262      28.037945      28.037945    
Loop time of 100.206 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.862 ns/day, 27.835 hours/ns, 9.979 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    | 99.504     | 99.504     | 99.504     |   0.0 | 99.30
Neigh   | 0.18439    | 0.18439    | 0.18439    |   0.0 |  0.18
Comm    | 0.079931   | 0.079931   | 0.079931   |   0.0 |  0.08
Output  | 0.00020279 | 0.00020279 | 0.00020279 |   0.0 |  0.00
Modify  | 0.38109    | 0.38109    | 0.38109    |   0.0 |  0.38
Other   |            | 0.05644    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2831 ave        2831 max        2831 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:        63264 ave       63264 max       63264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63264
Ave neighs/atom = 31.632
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 = 313.235479964316, Press = 0.750864404572212
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  -2056.8294     -2056.8294     -2138.6481     -2138.6481      316.64665      316.64665      77545.262      77545.262      28.037945      28.037945    
     27000  -2057.5811     -2057.5811     -2137.9387     -2137.9387      310.992        310.992        77648.413      77648.413     -299.68202     -299.68202    
Loop time of 105.478 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.819 ns/day, 29.299 hours/ns, 9.481 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    | 104.73     | 104.73     | 104.73     |   0.0 | 99.29
Neigh   | 0.18866    | 0.18866    | 0.18866    |   0.0 |  0.18
Comm    | 0.084002   | 0.084002   | 0.084002   |   0.0 |  0.08
Output  | 0.00016839 | 0.00016839 | 0.00016839 |   0.0 |  0.00
Modify  | 0.41261    | 0.41261    | 0.41261    |   0.0 |  0.39
Other   |            | 0.05937    |            |       |  0.06

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:        62740 ave       62740 max       62740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62740
Ave neighs/atom = 31.37
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 = 313.239152160633, Press = -0.863451598773471
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  -2057.5811     -2057.5811     -2137.9387     -2137.9387      310.992        310.992        77648.413      77648.413     -299.68202     -299.68202    
     28000  -2056.1241     -2056.1241     -2136.9567     -2136.9567      312.83079      312.83079      77173.097      77173.097      389.6784       389.6784     
Loop time of 96.9338 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.891 ns/day, 26.926 hours/ns, 10.316 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    | 96.266     | 96.266     | 96.266     |   0.0 | 99.31
Neigh   | 0.18056    | 0.18056    | 0.18056    |   0.0 |  0.19
Comm    | 0.077473   | 0.077473   | 0.077473   |   0.0 |  0.08
Output  | 0.00020004 | 0.00020004 | 0.00020004 |   0.0 |  0.00
Modify  | 0.35621    | 0.35621    | 0.35621    |   0.0 |  0.37
Other   |            | 0.05359    |            |       |  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:        63232 ave       63232 max       63232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63232
Ave neighs/atom = 31.616
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 = 313.247906026081, Press = -0.365819478801188
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  -2056.1241     -2056.1241     -2136.9567     -2136.9567      312.83079      312.83079      77173.097      77173.097      389.6784       389.6784     
     29000  -2057.2115     -2057.2115     -2136.9679     -2136.9679      308.66552      308.66552      77404.555      77404.555     -15.433369     -15.433369    
Loop time of 96.6545 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.894 ns/day, 26.848 hours/ns, 10.346 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    | 95.973     | 95.973     | 95.973     |   0.0 | 99.30
Neigh   | 0.1938     | 0.1938     | 0.1938     |   0.0 |  0.20
Comm    | 0.077899   | 0.077899   | 0.077899   |   0.0 |  0.08
Output  | 0.00019748 | 0.00019748 | 0.00019748 |   0.0 |  0.00
Modify  | 0.35626    | 0.35626    | 0.35626    |   0.0 |  0.37
Other   |            | 0.05309    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2849 ave        2849 max        2849 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:        63312 ave       63312 max       63312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63312
Ave neighs/atom = 31.656
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 = 313.227276822704, Press = 0.574499929318855
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  -2057.2115     -2057.2115     -2136.9679     -2136.9679      308.66552      308.66552      77404.555      77404.555     -15.433369     -15.433369    
     30000  -2053.6192     -2053.6192     -2136.3203     -2136.3203      320.06191      320.06191      77634.974      77634.974     -103.26224     -103.26224    
Loop time of 96.6846 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.894 ns/day, 26.857 hours/ns, 10.343 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    | 96.018     | 96.018     | 96.018     |   0.0 | 99.31
Neigh   | 0.1798     | 0.1798     | 0.1798     |   0.0 |  0.19
Comm    | 0.077644   | 0.077644   | 0.077644   |   0.0 |  0.08
Output  | 0.00016836 | 0.00016836 | 0.00016836 |   0.0 |  0.00
Modify  | 0.35531    | 0.35531    | 0.35531    |   0.0 |  0.37
Other   |            | 0.05352    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2849 ave        2849 max        2849 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:        62920 ave       62920 max       62920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62920
Ave neighs/atom = 31.46
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 = 313.294658282949, Press = -0.476042717468407
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   
     30000  -2053.6192     -2053.6192     -2136.3203     -2136.3203      320.06191      320.06191      77634.974      77634.974     -103.26224     -103.26224    
     31000  -2055.1894     -2055.1894     -2137.0551     -2137.0551      316.82865      316.82865      77350.177      77350.177      112.01792      112.01792    
Loop time of 96.6354 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.894 ns/day, 26.843 hours/ns, 10.348 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    | 95.969     | 95.969     | 95.969     |   0.0 | 99.31
Neigh   | 0.18028    | 0.18028    | 0.18028    |   0.0 |  0.19
Comm    | 0.076145   | 0.076145   | 0.076145   |   0.0 |  0.08
Output  | 0.00017216 | 0.00017216 | 0.00017216 |   0.0 |  0.00
Modify  | 0.35697    | 0.35697    | 0.35697    |   0.0 |  0.37
Other   |            | 0.05319    |            |       |  0.06

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:        62860 ave       62860 max       62860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62860
Ave neighs/atom = 31.43
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"
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
77509.7969397805

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0