# 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 = 0.004 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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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  -2160.5227     -2160.5227     -2225.9344     -2225.9344      253.15         253.15         73828.774      73828.774      946.34215      946.34215    
      1000  -2085.0463     -2085.0463     -2148.8478     -2148.8478      246.9181       246.9181       77192.139      77192.139     -308.82832     -308.82832    
Loop time of 94.2979 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.916 ns/day, 26.194 hours/ns, 10.605 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    | 93.671     | 93.671     | 93.671     |   0.0 | 99.34
Neigh   | 0.15256    | 0.15256    | 0.15256    |   0.0 |  0.16
Comm    | 0.077491   | 0.077491   | 0.077491   |   0.0 |  0.08
Output  | 0.00021207 | 0.00021207 | 0.00021207 |   0.0 |  0.00
Modify  | 0.34158    | 0.34158    | 0.34158    |   0.0 |  0.36
Other   |            | 0.05517    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2838 ave        2838 max        2838 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:        62838 ave       62838 max       62838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62838
Ave neighs/atom = 31.419
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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  -2085.0463     -2085.0463     -2148.8478     -2148.8478      246.9181       246.9181       77192.139      77192.139     -308.82832     -308.82832    
      2000  -2091.894      -2091.894      -2157.4622     -2157.4622      253.75571      253.75571      76726.53       76726.53      -88.441783     -88.441783    
Loop time of 95.8543 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.901 ns/day, 26.626 hours/ns, 10.432 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.238     | 95.238     | 95.238     |   0.0 | 99.36
Neigh   | 0.15144    | 0.15144    | 0.15144    |   0.0 |  0.16
Comm    | 0.076709   | 0.076709   | 0.076709   |   0.0 |  0.08
Output  | 0.00020276 | 0.00020276 | 0.00020276 |   0.0 |  0.00
Modify  | 0.33281    | 0.33281    | 0.33281    |   0.0 |  0.35
Other   |            | 0.05512    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2910 ave        2910 max        2910 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:        62550 ave       62550 max       62550 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62550
Ave neighs/atom = 31.275
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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  -2091.894      -2091.894      -2157.4622     -2157.4622      253.75571      253.75571      76726.53       76726.53      -88.441783     -88.441783    
      3000  -2091.3569     -2091.3569     -2157.1199     -2157.1199      254.50979      254.50979      76674.969      76674.969      120.9712       120.9712     
Loop time of 95.8613 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.901 ns/day, 26.628 hours/ns, 10.432 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.244     | 95.244     | 95.244     |   0.0 | 99.36
Neigh   | 0.15132    | 0.15132    | 0.15132    |   0.0 |  0.16
Comm    | 0.076897   | 0.076897   | 0.076897   |   0.0 |  0.08
Output  | 0.00020514 | 0.00020514 | 0.00020514 |   0.0 |  0.00
Modify  | 0.33369    | 0.33369    | 0.33369    |   0.0 |  0.35
Other   |            | 0.05505    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2881 ave        2881 max        2881 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        62658 ave       62658 max       62658 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62658
Ave neighs/atom = 31.329
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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  -2091.3569     -2091.3569     -2157.1199     -2157.1199      254.50979      254.50979      76674.969      76674.969      120.9712       120.9712     
      4000  -2091.1035     -2091.1035     -2155.71       -2155.71        250.03365      250.03365      76732.593      76732.593      8.621149       8.621149     
Loop time of 95.9545 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.900 ns/day, 26.654 hours/ns, 10.422 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.338     | 95.338     | 95.338     |   0.0 | 99.36
Neigh   | 0.15163    | 0.15163    | 0.15163    |   0.0 |  0.16
Comm    | 0.076663   | 0.076663   | 0.076663   |   0.0 |  0.08
Output  | 0.0002019  | 0.0002019  | 0.0002019  |   0.0 |  0.00
Modify  | 0.33277    | 0.33277    | 0.33277    |   0.0 |  0.35
Other   |            | 0.05499    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2890 ave        2890 max        2890 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        62152 ave       62152 max       62152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62152
Ave neighs/atom = 31.076
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 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  -2091.1035     -2091.1035     -2155.71       -2155.71        250.03365      250.03365      76732.593      76732.593      8.621149       8.621149     
      5000  -2090.0365     -2090.0365     -2155.2527     -2155.2527      252.39338      252.39338      76883.778      76883.778     -133.75085     -133.75085    
Loop time of 95.9784 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.900 ns/day, 26.661 hours/ns, 10.419 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.346     | 95.346     | 95.346     |   0.0 | 99.34
Neigh   | 0.16503    | 0.16503    | 0.16503    |   0.0 |  0.17
Comm    | 0.077366   | 0.077366   | 0.077366   |   0.0 |  0.08
Output  | 0.00019862 | 0.00019862 | 0.00019862 |   0.0 |  0.00
Modify  | 0.33533    | 0.33533    | 0.33533    |   0.0 |  0.35
Other   |            | 0.05473    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2880 ave        2880 max        2880 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:        62518 ave       62518 max       62518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62518
Ave neighs/atom = 31.259
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.097065193239, Press = -79.9181505919714
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  -2090.0365     -2090.0365     -2155.2527     -2155.2527      252.39338      252.39338      76883.778      76883.778     -133.75085     -133.75085    
      6000  -2091.4631     -2091.4631     -2157.5091     -2157.5091      255.60476      255.60476      76442.764      76442.764      256.82924      256.82924    
Loop time of 95.774 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.902 ns/day, 26.604 hours/ns, 10.441 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.122     | 95.122     | 95.122     |   0.0 | 99.32
Neigh   | 0.16536    | 0.16536    | 0.16536    |   0.0 |  0.17
Comm    | 0.077082   | 0.077082   | 0.077082   |   0.0 |  0.08
Output  | 0.00019691 | 0.00019691 | 0.00019691 |   0.0 |  0.00
Modify  | 0.35375    | 0.35375    | 0.35375    |   0.0 |  0.37
Other   |            | 0.05518    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2902 ave        2902 max        2902 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:        62918 ave       62918 max       62918 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62918
Ave neighs/atom = 31.459
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.606960305817, Press = -8.63613127301441
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  -2091.4631     -2091.4631     -2157.5091     -2157.5091      255.60476      255.60476      76442.764      76442.764      256.82924      256.82924    
      7000  -2090.2771     -2090.2771     -2156.3728     -2156.3728      255.79724      255.79724      77071.499      77071.499     -410.03172     -410.03172    
Loop time of 95.6968 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.903 ns/day, 26.582 hours/ns, 10.450 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 95.044     | 95.044     | 95.044     |   0.0 | 99.32
Neigh   | 0.16519    | 0.16519    | 0.16519    |   0.0 |  0.17
Comm    | 0.07761    | 0.07761    | 0.07761    |   0.0 |  0.08
Output  | 0.00016594 | 0.00016594 | 0.00016594 |   0.0 |  0.00
Modify  | 0.35501    | 0.35501    | 0.35501    |   0.0 |  0.37
Other   |            | 0.05462    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2881 ave        2881 max        2881 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        61952 ave       61952 max       61952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 61952
Ave neighs/atom = 30.976
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.695223580037, Press = -16.1211779390054
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  -2090.2771     -2090.2771     -2156.3728     -2156.3728      255.79724      255.79724      77071.499      77071.499     -410.03172     -410.03172    
      8000  -2088.4589     -2088.4589     -2153.6659     -2153.6659      252.35803      252.35803      76871.358      76871.358      62.83069       62.83069     
Loop time of 96.0628 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.899 ns/day, 26.684 hours/ns, 10.410 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    | 95.411     | 95.411     | 95.411     |   0.0 | 99.32
Neigh   | 0.16536    | 0.16536    | 0.16536    |   0.0 |  0.17
Comm    | 0.077397   | 0.077397   | 0.077397   |   0.0 |  0.08
Output  | 0.0002045  | 0.0002045  | 0.0002045  |   0.0 |  0.00
Modify  | 0.35373    | 0.35373    | 0.35373    |   0.0 |  0.37
Other   |            | 0.05518    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2895 ave        2895 max        2895 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 = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.586235230256, Press = 1.84008808390517
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  -2088.4589     -2088.4589     -2153.6659     -2153.6659      252.35803      252.35803      76871.358      76871.358      62.83069       62.83069     
      9000  -2090.9839     -2090.9839     -2156.7846     -2156.7846      254.65576      254.65576      76561.131      76561.131      177.34429      177.34429    
Loop time of 96.0983 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    | 95.445     | 95.445     | 95.445     |   0.0 | 99.32
Neigh   | 0.16527    | 0.16527    | 0.16527    |   0.0 |  0.17
Comm    | 0.078041   | 0.078041   | 0.078041   |   0.0 |  0.08
Output  | 0.00016715 | 0.00016715 | 0.00016715 |   0.0 |  0.00
Modify  | 0.35462    | 0.35462    | 0.35462    |   0.0 |  0.37
Other   |            | 0.05517    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2880 ave        2880 max        2880 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        62870 ave       62870 max       62870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62870
Ave neighs/atom = 31.435
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.474279271227, Press = -1.1448609357623
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  -2090.9839     -2090.9839     -2156.7846     -2156.7846      254.65576      254.65576      76561.131      76561.131      177.34429      177.34429    
     10000  -2091.1025     -2091.1025     -2155.4673     -2155.4673      249.09813      249.09813      76770.747      76770.747     -81.59001      -81.59001     
Loop time of 96.0396 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.900 ns/day, 26.678 hours/ns, 10.412 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    | 95.399     | 95.399     | 95.399     |   0.0 | 99.33
Neigh   | 0.15175    | 0.15175    | 0.15175    |   0.0 |  0.16
Comm    | 0.07709    | 0.07709    | 0.07709    |   0.0 |  0.08
Output  | 0.00016751 | 0.00016751 | 0.00016751 |   0.0 |  0.00
Modify  | 0.35606    | 0.35606    | 0.35606    |   0.0 |  0.37
Other   |            | 0.05514    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2884 ave        2884 max        2884 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        62572 ave       62572 max       62572 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62572
Ave neighs/atom = 31.286
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.339126408344, Press = -3.27499840632134
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  -2091.1025     -2091.1025     -2155.4673     -2155.4673      249.09813      249.09813      76770.747      76770.747     -81.59001      -81.59001     
     11000  -2087.3335     -2087.3335     -2153.5781     -2153.5781      256.37349      256.37349      76927.132      76927.132     -178.70415     -178.70415    
Loop time of 96.2875 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.897 ns/day, 26.747 hours/ns, 10.386 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    | 95.634     | 95.634     | 95.634     |   0.0 | 99.32
Neigh   | 0.16565    | 0.16565    | 0.16565    |   0.0 |  0.17
Comm    | 0.077725   | 0.077725   | 0.077725   |   0.0 |  0.08
Output  | 0.00016639 | 0.00016639 | 0.00016639 |   0.0 |  0.00
Modify  | 0.3545     | 0.3545     | 0.3545     |   0.0 |  0.37
Other   |            | 0.05533    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2873 ave        2873 max        2873 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:        62440 ave       62440 max       62440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62440
Ave neighs/atom = 31.22
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.504047243545, Press = -0.983172080650373
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  -2087.3335     -2087.3335     -2153.5781     -2153.5781      256.37349      256.37349      76927.132      76927.132     -178.70415     -178.70415    
     12000  -2090.738      -2090.738      -2155.5001     -2155.5001      250.63604      250.63604      76739.224      76739.224      29.855674      29.855674    
Loop time of 95.9955 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.900 ns/day, 26.665 hours/ns, 10.417 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    | 95.342     | 95.342     | 95.342     |   0.0 | 99.32
Neigh   | 0.16568    | 0.16568    | 0.16568    |   0.0 |  0.17
Comm    | 0.07745    | 0.07745    | 0.07745    |   0.0 |  0.08
Output  | 0.00016663 | 0.00016663 | 0.00016663 |   0.0 |  0.00
Modify  | 0.3555     | 0.3555     | 0.3555     |   0.0 |  0.37
Other   |            | 0.05512    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2891 ave        2891 max        2891 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:        62530 ave       62530 max       62530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62530
Ave neighs/atom = 31.265
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.70374315876, Press = -2.00466473039047
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  -2090.738      -2090.738      -2155.5001     -2155.5001      250.63604      250.63604      76739.224      76739.224      29.855674      29.855674    
     13000  -2089.4871     -2089.4871     -2154.9031     -2154.9031      253.16699      253.16699      76781.58       76781.58      -113.52474     -113.52474    
Loop time of 96.4536 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.896 ns/day, 26.793 hours/ns, 10.368 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    | 95.811     | 95.811     | 95.811     |   0.0 | 99.33
Neigh   | 0.15225    | 0.15225    | 0.15225    |   0.0 |  0.16
Comm    | 0.0789     | 0.0789     | 0.0789     |   0.0 |  0.08
Output  | 0.00020851 | 0.00020851 | 0.00020851 |   0.0 |  0.00
Modify  | 0.35643    | 0.35643    | 0.35643    |   0.0 |  0.37
Other   |            | 0.05442    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2900 ave        2900 max        2900 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        62662 ave       62662 max       62662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62662
Ave neighs/atom = 31.331
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.688201465621, Press = -1.72541702320006
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  -2089.4871     -2089.4871     -2154.9031     -2154.9031      253.16699      253.16699      76781.58       76781.58      -113.52474     -113.52474    
     14000  -2088.9672     -2088.9672     -2154.5977     -2154.5977      253.99687      253.99687      76742.915      76742.915      29.864722      29.864722    
Loop time of 96.5725 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.895 ns/day, 26.826 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    | 95.93      | 95.93      | 95.93      |   0.0 | 99.33
Neigh   | 0.15279    | 0.15279    | 0.15279    |   0.0 |  0.16
Comm    | 0.078415   | 0.078415   | 0.078415   |   0.0 |  0.08
Output  | 0.00020488 | 0.00020488 | 0.00020488 |   0.0 |  0.00
Modify  | 0.35711    | 0.35711    | 0.35711    |   0.0 |  0.37
Other   |            | 0.05445    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2892 ave        2892 max        2892 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        62474 ave       62474 max       62474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62474
Ave neighs/atom = 31.237
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.803999606099, Press = -1.91717721592774
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  -2088.9672     -2088.9672     -2154.5977     -2154.5977      253.99687      253.99687      76742.915      76742.915      29.864722      29.864722    
     15000  -2090.7599     -2090.7599     -2155.3943     -2155.3943      250.14183      250.14183      76781.476      76781.476     -16.501887     -16.501887    
Loop time of 110.971 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.779 ns/day, 30.825 hours/ns, 9.011 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    | 110.2      | 110.2      | 110.2      |   0.0 | 99.30
Neigh   | 0.18102    | 0.18102    | 0.18102    |   0.0 |  0.16
Comm    | 0.088968   | 0.088968   | 0.088968   |   0.0 |  0.08
Output  | 0.00017073 | 0.00017073 | 0.00017073 |   0.0 |  0.00
Modify  | 0.44351    | 0.44351    | 0.44351    |   0.0 |  0.40
Other   |            | 0.06069    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2878 ave        2878 max        2878 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:        62510 ave       62510 max       62510 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62510
Ave neighs/atom = 31.255
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.925311386175, Press = -1.04379985516776
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  -2090.7599     -2090.7599     -2155.3943     -2155.3943      250.14183      250.14183      76781.476      76781.476     -16.501887     -16.501887    
     16000  -2088.4408     -2088.4408     -2154.1148     -2154.1148      254.16513      254.16513      76732.822      76732.822      129.72355      129.72355    
Loop time of 110.449 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.782 ns/day, 30.680 hours/ns, 9.054 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.69     | 109.69     | 109.69     |   0.0 | 99.32
Neigh   | 0.16371    | 0.16371    | 0.16371    |   0.0 |  0.15
Comm    | 0.088693   | 0.088693   | 0.088693   |   0.0 |  0.08
Output  | 0.00017193 | 0.00017193 | 0.00017193 |   0.0 |  0.00
Modify  | 0.44157    | 0.44157    | 0.44157    |   0.0 |  0.40
Other   |            | 0.06029    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2873 ave        2873 max        2873 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:        62680 ave       62680 max       62680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62680
Ave neighs/atom = 31.34
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.826583000049, Press = -2.44531685267877
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  -2088.4408     -2088.4408     -2154.1148     -2154.1148      254.16513      254.16513      76732.822      76732.822      129.72355      129.72355    
     17000  -2089.8906     -2089.8906     -2155.3622     -2155.3622      253.38179      253.38179      76961.899      76961.899     -158.10733     -158.10733    
Loop time of 111.77 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.773 ns/day, 31.047 hours/ns, 8.947 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111        | 111        | 111        |   0.0 | 99.31
Neigh   | 0.17992    | 0.17992    | 0.17992    |   0.0 |  0.16
Comm    | 0.08973    | 0.08973    | 0.08973    |   0.0 |  0.08
Output  | 0.00016678 | 0.00016678 | 0.00016678 |   0.0 |  0.00
Modify  | 0.44441    | 0.44441    | 0.44441    |   0.0 |  0.40
Other   |            | 0.0607     |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2873 ave        2873 max        2873 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:        62590 ave       62590 max       62590 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62590
Ave neighs/atom = 31.295
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.857899150285, Press = -0.61532259674229
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  -2089.8906     -2089.8906     -2155.3622     -2155.3622      253.38179      253.38179      76961.899      76961.899     -158.10733     -158.10733    
     18000  -2086.2864     -2086.2864     -2153.1769     -2153.1769      258.8732       258.8732       76662.999      76662.999      287.00819      287.00819    
Loop time of 111.736 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.773 ns/day, 31.038 hours/ns, 8.950 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.95     | 110.95     | 110.95     |   0.0 | 99.30
Neigh   | 0.18011    | 0.18011    | 0.18011    |   0.0 |  0.16
Comm    | 0.091902   | 0.091902   | 0.091902   |   0.0 |  0.08
Output  | 0.00017347 | 0.00017347 | 0.00017347 |   0.0 |  0.00
Modify  | 0.45288    | 0.45288    | 0.45288    |   0.0 |  0.41
Other   |            | 0.06083    |            |       |  0.05

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2891 ave        2891 max        2891 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:        62640 ave       62640 max       62640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62640
Ave neighs/atom = 31.32
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.127658180367, Press = -0.438412092896876
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  -2086.2864     -2086.2864     -2153.1769     -2153.1769      258.8732       258.8732       76662.999      76662.999      287.00819      287.00819    
     19000  -2090.7312     -2090.7312     -2158.369      -2158.369       261.76526      261.76526      76577.841      76577.841      0.35699285     0.35699285   
Loop time of 111.769 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.773 ns/day, 31.047 hours/ns, 8.947 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111        | 111        | 111        |   0.0 | 99.31
Neigh   | 0.16612    | 0.16612    | 0.16612    |   0.0 |  0.15
Comm    | 0.089982   | 0.089982   | 0.089982   |   0.0 |  0.08
Output  | 0.00016809 | 0.00016809 | 0.00016809 |   0.0 |  0.00
Modify  | 0.45229    | 0.45229    | 0.45229    |   0.0 |  0.40
Other   |            | 0.06154    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2913 ave        2913 max        2913 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:        62448 ave       62448 max       62448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62448
Ave neighs/atom = 31.224
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.206868064198, Press = -1.22725290025692
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  -2090.7312     -2090.7312     -2158.369      -2158.369       261.76526      261.76526      76577.841      76577.841      0.35699285     0.35699285   
     20000  -2089.1025     -2089.1025     -2154.7161     -2154.7161      253.93135      253.93135      77116.522      77116.522     -285.36832     -285.36832    
Loop time of 111.278 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.776 ns/day, 30.910 hours/ns, 8.987 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 110.49     | 110.49     | 110.49     |   0.0 | 99.30
Neigh   | 0.17971    | 0.17971    | 0.17971    |   0.0 |  0.16
Comm    | 0.091298   | 0.091298   | 0.091298   |   0.0 |  0.08
Output  | 0.00016829 | 0.00016829 | 0.00016829 |   0.0 |  0.00
Modify  | 0.44933    | 0.44933    | 0.44933    |   0.0 |  0.40
Other   |            | 0.062      |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2879 ave        2879 max        2879 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        62256 ave       62256 max       62256 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62256
Ave neighs/atom = 31.128
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.300130376512, Press = -1.10974448666456
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  -2089.1025     -2089.1025     -2154.7161     -2154.7161      253.93135      253.93135      77116.522      77116.522     -285.36832     -285.36832    
     21000  -2090.5746     -2090.5746     -2154.9961     -2154.9961      249.31777      249.31777      76563.093      76563.093      242.5626       242.5626     
Loop time of 110.477 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.782 ns/day, 30.688 hours/ns, 9.052 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.71     | 109.71     | 109.71     |   0.0 | 99.31
Neigh   | 0.17819    | 0.17819    | 0.17819    |   0.0 |  0.16
Comm    | 0.089036   | 0.089036   | 0.089036   |   0.0 |  0.08
Output  | 0.00017177 | 0.00017177 | 0.00017177 |   0.0 |  0.00
Modify  | 0.43514    | 0.43514    | 0.43514    |   0.0 |  0.39
Other   |            | 0.06132    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2908 ave        2908 max        2908 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:        62812 ave       62812 max       62812 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62812
Ave neighs/atom = 31.406
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.257668126324, Press = -0.253742862526286
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -2090.5746     -2090.5746     -2154.9961     -2154.9961      249.31777      249.31777      76563.093      76563.093      242.5626       242.5626     
     22000  -2092.0455     -2092.0455     -2157.3256     -2157.3256      252.64071      252.64071      76520.911      76520.911      104.05708      104.05708    
Loop time of 110.429 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.782 ns/day, 30.675 hours/ns, 9.056 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    | 109.65     | 109.65     | 109.65     |   0.0 | 99.30
Neigh   | 0.17941    | 0.17941    | 0.17941    |   0.0 |  0.16
Comm    | 0.089931   | 0.089931   | 0.089931   |   0.0 |  0.08
Output  | 0.00022012 | 0.00022012 | 0.00022012 |   0.0 |  0.00
Modify  | 0.44446    | 0.44446    | 0.44446    |   0.0 |  0.40
Other   |            | 0.06173    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2908 ave        2908 max        2908 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:        62348 ave       62348 max       62348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62348
Ave neighs/atom = 31.174
Neighbor list builds = 12
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.272035599286, Press = -2.07196655088794
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -2092.0455     -2092.0455     -2157.3256     -2157.3256      252.64071      252.64071      76520.911      76520.911      104.05708      104.05708    
     23000  -2088.1753     -2088.1753     -2154.0077     -2154.0077      254.77799      254.77799      77035.29       77035.29      -370.17191     -370.17191    
Loop time of 100.54 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.859 ns/day, 27.928 hours/ns, 9.946 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    | 99.865     | 99.865     | 99.865     |   0.0 | 99.33
Neigh   | 0.15643    | 0.15643    | 0.15643    |   0.0 |  0.16
Comm    | 0.081217   | 0.081217   | 0.081217   |   0.0 |  0.08
Output  | 0.00022026 | 0.00022026 | 0.00022026 |   0.0 |  0.00
Modify  | 0.38076    | 0.38076    | 0.38076    |   0.0 |  0.38
Other   |            | 0.0563     |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2906 ave        2906 max        2906 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:        62574 ave       62574 max       62574 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62574
Ave neighs/atom = 31.287
Neighbor list builds = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.203576634184, Press = -0.59651840942918
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -2088.1753     -2088.1753     -2154.0077     -2154.0077      254.77799      254.77799      77035.29       77035.29      -370.17191     -370.17191    
     24000  -2087.8864     -2087.8864     -2154.7218     -2154.7218      258.66006      258.66006      76722.651      76722.651      125.01665      125.01665    
Loop time of 110.196 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.784 ns/day, 30.610 hours/ns, 9.075 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    | 109.44     | 109.44     | 109.44     |   0.0 | 99.31
Neigh   | 0.16421    | 0.16421    | 0.16421    |   0.0 |  0.15
Comm    | 0.088536   | 0.088536   | 0.088536   |   0.0 |  0.08
Output  | 0.00017357 | 0.00017357 | 0.00017357 |   0.0 |  0.00
Modify  | 0.44336    | 0.44336    | 0.44336    |   0.0 |  0.40
Other   |            | 0.06079    |            |       |  0.06

Nlocal:           2000 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           2879 ave        2879 max        2879 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:        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 = 11
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
76747.7627742931

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0