# 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_Na__MO_321355778754_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_321355778754_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 82.1242 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.052 ns/day, 22.812 hours/ns, 12.177 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    | 81.453     | 81.453     | 81.453     |   0.0 | 99.18
Neigh   | 0.18004    | 0.18004    | 0.18004    |   0.0 |  0.22
Comm    | 0.082641   | 0.082641   | 0.082641   |   0.0 |  0.10
Output  | 0.0002121  | 0.0002121  | 0.0002121  |   0.0 |  0.00
Modify  | 0.35435    | 0.35435    | 0.35435    |   0.0 |  0.43
Other   |            | 0.05421    |            |       |  0.07

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 80.1653 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.078 ns/day, 22.268 hours/ns, 12.474 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    | 79.517     | 79.517     | 79.517     |   0.0 | 99.19
Neigh   | 0.1803     | 0.1803     | 0.1803     |   0.0 |  0.22
Comm    | 0.079328   | 0.079328   | 0.079328   |   0.0 |  0.10
Output  | 0.0002033  | 0.0002033  | 0.0002033  |   0.0 |  0.00
Modify  | 0.33547    | 0.33547    | 0.33547    |   0.0 |  0.42
Other   |            | 0.05249    |            |       |  0.07

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 80.43 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.074 ns/day, 22.342 hours/ns, 12.433 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    | 79.782     | 79.782     | 79.782     |   0.0 | 99.19
Neigh   | 0.18031    | 0.18031    | 0.18031    |   0.0 |  0.22
Comm    | 0.079571   | 0.079571   | 0.079571   |   0.0 |  0.10
Output  | 0.00020755 | 0.00020755 | 0.00020755 |   0.0 |  0.00
Modify  | 0.33507    | 0.33507    | 0.33507    |   0.0 |  0.42
Other   |            | 0.05261    |            |       |  0.07

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 84.5783 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.022 ns/day, 23.494 hours/ns, 11.823 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    | 83.882     | 83.882     | 83.882     |   0.0 | 99.18
Neigh   | 0.19956    | 0.19956    | 0.19956    |   0.0 |  0.24
Comm    | 0.082239   | 0.082239   | 0.082239   |   0.0 |  0.10
Output  | 0.00025711 | 0.00025711 | 0.00025711 |   0.0 |  0.00
Modify  | 0.35964    | 0.35964    | 0.35964    |   0.0 |  0.43
Other   |            | 0.05467    |            |       |  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 93.5134 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.924 ns/day, 25.976 hours/ns, 10.694 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    | 92.752     | 92.752     | 92.752     |   0.0 | 99.19
Neigh   | 0.19575    | 0.19575    | 0.19575    |   0.0 |  0.21
Comm    | 0.088802   | 0.088802   | 0.088802   |   0.0 |  0.09
Output  | 0.00021399 | 0.00021399 | 0.00021399 |   0.0 |  0.00
Modify  | 0.41722    | 0.41722    | 0.41722    |   0.0 |  0.45
Other   |            | 0.05898    |            |       |  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 93.2139 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.927 ns/day, 25.893 hours/ns, 10.728 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 92.429     | 92.429     | 92.429     |   0.0 | 99.16
Neigh   | 0.19463    | 0.19463    | 0.19463    |   0.0 |  0.21
Comm    | 0.089209   | 0.089209   | 0.089209   |   0.0 |  0.10
Output  | 0.00023142 | 0.00023142 | 0.00023142 |   0.0 |  0.00
Modify  | 0.44087    | 0.44087    | 0.44087    |   0.0 |  0.47
Other   |            | 0.05951    |            |       |  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 90.4881 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.955 ns/day, 25.136 hours/ns, 11.051 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    | 89.727     | 89.727     | 89.727     |   0.0 | 99.16
Neigh   | 0.19164    | 0.19164    | 0.19164    |   0.0 |  0.21
Comm    | 0.086824   | 0.086824   | 0.086824   |   0.0 |  0.10
Output  | 0.00019282 | 0.00019282 | 0.00019282 |   0.0 |  0.00
Modify  | 0.42384    | 0.42384    | 0.42384    |   0.0 |  0.47
Other   |            | 0.05874    |            |       |  0.06

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 79.4978 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.087 ns/day, 22.083 hours/ns, 12.579 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    | 78.819     | 78.819     | 78.819     |   0.0 | 99.15
Neigh   | 0.19311    | 0.19311    | 0.19311    |   0.0 |  0.24
Comm    | 0.077182   | 0.077182   | 0.077182   |   0.0 |  0.10
Output  | 0.00017245 | 0.00017245 | 0.00017245 |   0.0 |  0.00
Modify  | 0.35419    | 0.35419    | 0.35419    |   0.0 |  0.45
Other   |            | 0.0539     |            |       |  0.07

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 79.4803 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.087 ns/day, 22.078 hours/ns, 12.582 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    | 78.818     | 78.818     | 78.818     |   0.0 | 99.17
Neigh   | 0.17915    | 0.17915    | 0.17915    |   0.0 |  0.23
Comm    | 0.076852   | 0.076852   | 0.076852   |   0.0 |  0.10
Output  | 0.00016693 | 0.00016693 | 0.00016693 |   0.0 |  0.00
Modify  | 0.35264    | 0.35264    | 0.35264    |   0.0 |  0.44
Other   |            | 0.0539     |            |       |  0.07

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 79.375 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.089 ns/day, 22.049 hours/ns, 12.598 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    | 78.711     | 78.711     | 78.711     |   0.0 | 99.16
Neigh   | 0.17928    | 0.17928    | 0.17928    |   0.0 |  0.23
Comm    | 0.077046   | 0.077046   | 0.077046   |   0.0 |  0.10
Output  | 0.00016805 | 0.00016805 | 0.00016805 |   0.0 |  0.00
Modify  | 0.35351    | 0.35351    | 0.35351    |   0.0 |  0.45
Other   |            | 0.054      |            |       |  0.07

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 79.426 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.088 ns/day, 22.063 hours/ns, 12.590 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    | 78.763     | 78.763     | 78.763     |   0.0 | 99.17
Neigh   | 0.1793     | 0.1793     | 0.1793     |   0.0 |  0.23
Comm    | 0.076498   | 0.076498   | 0.076498   |   0.0 |  0.10
Output  | 0.00016958 | 0.00016958 | 0.00016958 |   0.0 |  0.00
Modify  | 0.35277    | 0.35277    | 0.35277    |   0.0 |  0.44
Other   |            | 0.05409    |            |       |  0.07

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 79.4241 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.088 ns/day, 22.062 hours/ns, 12.591 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    | 78.761     | 78.761     | 78.761     |   0.0 | 99.16
Neigh   | 0.17918    | 0.17918    | 0.17918    |   0.0 |  0.23
Comm    | 0.076789   | 0.076789   | 0.076789   |   0.0 |  0.10
Output  | 0.00016873 | 0.00016873 | 0.00016873 |   0.0 |  0.00
Modify  | 0.35266    | 0.35266    | 0.35266    |   0.0 |  0.44
Other   |            | 0.0544     |            |       |  0.07

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 79.4714 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.087 ns/day, 22.075 hours/ns, 12.583 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    | 78.808     | 78.808     | 78.808     |   0.0 | 99.17
Neigh   | 0.17926    | 0.17926    | 0.17926    |   0.0 |  0.23
Comm    | 0.076978   | 0.076978   | 0.076978   |   0.0 |  0.10
Output  | 0.0001677  | 0.0001677  | 0.0001677  |   0.0 |  0.00
Modify  | 0.35296    | 0.35296    | 0.35296    |   0.0 |  0.44
Other   |            | 0.05407    |            |       |  0.07

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 79.5817 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.086 ns/day, 22.106 hours/ns, 12.566 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    | 78.918     | 78.918     | 78.918     |   0.0 | 99.17
Neigh   | 0.17911    | 0.17911    | 0.17911    |   0.0 |  0.23
Comm    | 0.07694    | 0.07694    | 0.07694    |   0.0 |  0.10
Output  | 0.00016919 | 0.00016919 | 0.00016919 |   0.0 |  0.00
Modify  | 0.35336    | 0.35336    | 0.35336    |   0.0 |  0.44
Other   |            | 0.05399    |            |       |  0.07

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 79.5027 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.087 ns/day, 22.084 hours/ns, 12.578 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    | 78.84      | 78.84      | 78.84      |   0.0 | 99.17
Neigh   | 0.17896    | 0.17896    | 0.17896    |   0.0 |  0.23
Comm    | 0.077165   | 0.077165   | 0.077165   |   0.0 |  0.10
Output  | 0.00020158 | 0.00020158 | 0.00020158 |   0.0 |  0.00
Modify  | 0.35291    | 0.35291    | 0.35291    |   0.0 |  0.44
Other   |            | 0.05364    |            |       |  0.07

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 79.3159 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.089 ns/day, 22.032 hours/ns, 12.608 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    | 78.653     | 78.653     | 78.653     |   0.0 | 99.16
Neigh   | 0.17849    | 0.17849    | 0.17849    |   0.0 |  0.23
Comm    | 0.077065   | 0.077065   | 0.077065   |   0.0 |  0.10
Output  | 0.00016724 | 0.00016724 | 0.00016724 |   0.0 |  0.00
Modify  | 0.35344    | 0.35344    | 0.35344    |   0.0 |  0.45
Other   |            | 0.05367    |            |       |  0.07

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 79.428 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.088 ns/day, 22.063 hours/ns, 12.590 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    | 78.765     | 78.765     | 78.765     |   0.0 | 99.17
Neigh   | 0.1791     | 0.1791     | 0.1791     |   0.0 |  0.23
Comm    | 0.077111   | 0.077111   | 0.077111   |   0.0 |  0.10
Output  | 0.00016752 | 0.00016752 | 0.00016752 |   0.0 |  0.00
Modify  | 0.35252    | 0.35252    | 0.35252    |   0.0 |  0.44
Other   |            | 0.0541     |            |       |  0.07

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 79.9523 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.081 ns/day, 22.209 hours/ns, 12.507 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    | 79.286     | 79.286     | 79.286     |   0.0 | 99.17
Neigh   | 0.17897    | 0.17897    | 0.17897    |   0.0 |  0.22
Comm    | 0.077473   | 0.077473   | 0.077473   |   0.0 |  0.10
Output  | 0.00016736 | 0.00016736 | 0.00016736 |   0.0 |  0.00
Modify  | 0.35602    | 0.35602    | 0.35602    |   0.0 |  0.45
Other   |            | 0.05403    |            |       |  0.07

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 81.9842 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.054 ns/day, 22.773 hours/ns, 12.197 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    | 81.285     | 81.285     | 81.285     |   0.0 | 99.15
Neigh   | 0.19682    | 0.19682    | 0.19682    |   0.0 |  0.24
Comm    | 0.080329   | 0.080329   | 0.080329   |   0.0 |  0.10
Output  | 0.00017208 | 0.00017208 | 0.00017208 |   0.0 |  0.00
Modify  | 0.36789    | 0.36789    | 0.36789    |   0.0 |  0.45
Other   |            | 0.05424    |            |       |  0.07

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 79.8364 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.082 ns/day, 22.177 hours/ns, 12.526 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    | 79.155     | 79.155     | 79.155     |   0.0 | 99.15
Neigh   | 0.19353    | 0.19353    | 0.19353    |   0.0 |  0.24
Comm    | 0.079451   | 0.079451   | 0.079451   |   0.0 |  0.10
Output  | 0.00016939 | 0.00016939 | 0.00016939 |   0.0 |  0.00
Modify  | 0.35594    | 0.35594    | 0.35594    |   0.0 |  0.45
Other   |            | 0.05278    |            |       |  0.07

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 80.0677 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.079 ns/day, 22.241 hours/ns, 12.489 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    | 79.398     | 79.398     | 79.398     |   0.0 | 99.16
Neigh   | 0.18026    | 0.18026    | 0.18026    |   0.0 |  0.23
Comm    | 0.079463   | 0.079463   | 0.079463   |   0.0 |  0.10
Output  | 0.0001964  | 0.0001964  | 0.0001964  |   0.0 |  0.00
Modify  | 0.35636    | 0.35636    | 0.35636    |   0.0 |  0.45
Other   |            | 0.05332    |            |       |  0.07

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 79.9986 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.080 ns/day, 22.222 hours/ns, 12.500 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    | 79.33      | 79.33      | 79.33      |   0.0 | 99.16
Neigh   | 0.17993    | 0.17993    | 0.17993    |   0.0 |  0.22
Comm    | 0.079137   | 0.079137   | 0.079137   |   0.0 |  0.10
Output  | 0.00016946 | 0.00016946 | 0.00016946 |   0.0 |  0.00
Modify  | 0.35701    | 0.35701    | 0.35701    |   0.0 |  0.45
Other   |            | 0.05233    |            |       |  0.07

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 80.0119 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.080 ns/day, 22.226 hours/ns, 12.498 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    | 79.342     | 79.342     | 79.342     |   0.0 | 99.16
Neigh   | 0.17968    | 0.17968    | 0.17968    |   0.0 |  0.22
Comm    | 0.079482   | 0.079482   | 0.079482   |   0.0 |  0.10
Output  | 0.00016842 | 0.00016842 | 0.00016842 |   0.0 |  0.00
Modify  | 0.35686    | 0.35686    | 0.35686    |   0.0 |  0.45
Other   |            | 0.0536     |            |       |  0.07

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 88.3248 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.978 ns/day, 24.535 hours/ns, 11.322 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    | 87.572     | 87.572     | 87.572     |   0.0 | 99.15
Neigh   | 0.20416    | 0.20416    | 0.20416    |   0.0 |  0.23
Comm    | 0.085617   | 0.085617   | 0.085617   |   0.0 |  0.10
Output  | 0.0001681  | 0.0001681  | 0.0001681  |   0.0 |  0.00
Modify  | 0.4047     | 0.4047     | 0.4047     |   0.0 |  0.46
Other   |            | 0.05791    |            |       |  0.07

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 80.1127 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.078 ns/day, 22.254 hours/ns, 12.482 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    | 79.429     | 79.429     | 79.429     |   0.0 | 99.15
Neigh   | 0.19456    | 0.19456    | 0.19456    |   0.0 |  0.24
Comm    | 0.079553   | 0.079553   | 0.079553   |   0.0 |  0.10
Output  | 0.00017232 | 0.00017232 | 0.00017232 |   0.0 |  0.00
Modify  | 0.35624    | 0.35624    | 0.35624    |   0.0 |  0.44
Other   |            | 0.05299    |            |       |  0.07

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 79.9227 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.081 ns/day, 22.201 hours/ns, 12.512 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    | 79.255     | 79.255     | 79.255     |   0.0 | 99.16
Neigh   | 0.1799     | 0.1799     | 0.1799     |   0.0 |  0.23
Comm    | 0.079009   | 0.079009   | 0.079009   |   0.0 |  0.10
Output  | 0.00020279 | 0.00020279 | 0.00020279 |   0.0 |  0.00
Modify  | 0.35579    | 0.35579    | 0.35579    |   0.0 |  0.45
Other   |            | 0.05258    |            |       |  0.07

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 79.9287 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.081 ns/day, 22.202 hours/ns, 12.511 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    | 79.261     | 79.261     | 79.261     |   0.0 | 99.16
Neigh   | 0.17979    | 0.17979    | 0.17979    |   0.0 |  0.22
Comm    | 0.078935   | 0.078935   | 0.078935   |   0.0 |  0.10
Output  | 0.00016881 | 0.00016881 | 0.00016881 |   0.0 |  0.00
Modify  | 0.35604    | 0.35604    | 0.35604    |   0.0 |  0.45
Other   |            | 0.05309    |            |       |  0.07

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 80.2167 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.077 ns/day, 22.282 hours/ns, 12.466 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    | 79.548     | 79.548     | 79.548     |   0.0 | 99.17
Neigh   | 0.18047    | 0.18047    | 0.18047    |   0.0 |  0.22
Comm    | 0.079051   | 0.079051   | 0.079051   |   0.0 |  0.10
Output  | 0.00021208 | 0.00021208 | 0.00021208 |   0.0 |  0.00
Modify  | 0.35607    | 0.35607    | 0.35607    |   0.0 |  0.44
Other   |            | 0.05304    |            |       |  0.07

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 79.9444 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.081 ns/day, 22.207 hours/ns, 12.509 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    | 79.261     | 79.261     | 79.261     |   0.0 | 99.15
Neigh   | 0.19451    | 0.19451    | 0.19451    |   0.0 |  0.24
Comm    | 0.079661   | 0.079661   | 0.079661   |   0.0 |  0.10
Output  | 0.00017074 | 0.00017074 | 0.00017074 |   0.0 |  0.00
Modify  | 0.35583    | 0.35583    | 0.35583    |   0.0 |  0.45
Other   |            | 0.05281    |            |       |  0.07

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 79.9504 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.081 ns/day, 22.208 hours/ns, 12.508 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    | 79.282     | 79.282     | 79.282     |   0.0 | 99.16
Neigh   | 0.18009    | 0.18009    | 0.18009    |   0.0 |  0.23
Comm    | 0.079222   | 0.079222   | 0.079222   |   0.0 |  0.10
Output  | 0.00016847 | 0.00016847 | 0.00016847 |   0.0 |  0.00
Modify  | 0.35655    | 0.35655    | 0.35655    |   0.0 |  0.45
Other   |            | 0.05276    |            |       |  0.07

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 80.0669 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.079 ns/day, 22.241 hours/ns, 12.490 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    | 79.397     | 79.397     | 79.397     |   0.0 | 99.16
Neigh   | 0.18003    | 0.18003    | 0.18003    |   0.0 |  0.22
Comm    | 0.078683   | 0.078683   | 0.078683   |   0.0 |  0.10
Output  | 0.00016841 | 0.00016841 | 0.00016841 |   0.0 |  0.00
Modify  | 0.35801    | 0.35801    | 0.35801    |   0.0 |  0.45
Other   |            | 0.05298    |            |       |  0.07

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