# 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 = (0.0000000 0.0000000 0.0000000) 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 = (0.0000000 0.0000000 0.0000000) 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_Na__MO_321355778754_001
pair_coeff * * Na
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 22.98977

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

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 73828.7742291291 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 333.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_321355778754_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.326 | 3.326 | 3.326 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -2139.8514   -2139.8514   -2225.9344   -2225.9344       333.15       333.15    73828.774    73828.774    1245.4039    1245.4039 
    1000   -2037.8936   -2037.8936    -2123.007    -2123.007    329.39777    329.39777     78125.94     78125.94   -100.59519   -100.59519 
Loop time of 83.9051 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.030 ns/day, 23.307 hours/ns, 11.918 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    | 83.207     | 83.207     | 83.207     |   0.0 | 99.17
Neigh   | 0.1851     | 0.1851     | 0.1851     |   0.0 |  0.22
Comm    | 0.08525    | 0.08525    | 0.08525    |   0.0 |  0.10
Output  | 0.00022292 | 0.00022292 | 0.00022292 |   0.0 |  0.00
Modify  | 0.37115    | 0.37115    | 0.37115    |   0.0 |  0.44
Other   |            | 0.05635    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2797.00 ave        2797 max        2797 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      63500.0 ave       63500 max       63500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63500
Ave neighs/atom = 31.750000
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -2037.8936   -2037.8936    -2123.007    -2123.007    329.39777    329.39777     78125.94     78125.94   -100.59519   -100.59519 
    2000   -2045.4009   -2045.4009   -2133.0513   -2133.0513    339.21618    339.21618    77868.818    77868.818   -102.76888   -102.76888 
Loop time of 91.6917 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.942 ns/day, 25.470 hours/ns, 10.906 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    | 90.938     | 90.938     | 90.938     |   0.0 | 99.18
Neigh   | 0.20674    | 0.20674    | 0.20674    |   0.0 |  0.23
Comm    | 0.085314   | 0.085314   | 0.085314   |   0.0 |  0.09
Output  | 0.0002506  | 0.0002506  | 0.0002506  |   0.0 |  0.00
Modify  | 0.40303    | 0.40303    | 0.40303    |   0.0 |  0.44
Other   |            | 0.05846    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2801.00 ave        2801 max        2801 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      62956.0 ave       62956 max       62956 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62956
Ave neighs/atom = 31.478000
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -2045.4009   -2045.4009   -2133.0513   -2133.0513    339.21618    339.21618    77868.818    77868.818   -102.76888   -102.76888 
    3000   -2047.5722   -2047.5722   -2131.2947   -2131.2947     324.0149     324.0149    77479.576    77479.576    187.42735    187.42735 
Loop time of 80.5295 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.073 ns/day, 22.369 hours/ns, 12.418 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    | 79.877     | 79.877     | 79.877     |   0.0 | 99.19
Neigh   | 0.18064    | 0.18064    | 0.18064    |   0.0 |  0.22
Comm    | 0.077484   | 0.077484   | 0.077484   |   0.0 |  0.10
Output  | 0.00018776 | 0.00018776 | 0.00018776 |   0.0 |  0.00
Modify  | 0.33945    | 0.33945    | 0.33945    |   0.0 |  0.42
Other   |            | 0.0549     |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2847.00 ave        2847 max        2847 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      63224.0 ave       63224 max       63224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63224
Ave neighs/atom = 31.612000
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -2047.5722   -2047.5722   -2131.2947   -2131.2947     324.0149     324.0149    77479.576    77479.576    187.42735    187.42735 
    4000   -2047.6436   -2047.6436   -2133.1507   -2133.1507    330.92137    330.92137    77659.762    77659.762    2.6045076    2.6045076 
Loop time of 79.6386 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.085 ns/day, 22.122 hours/ns, 12.557 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    | 78.995     | 78.995     | 78.995     |   0.0 | 99.19
Neigh   | 0.18023    | 0.18023    | 0.18023    |   0.0 |  0.23
Comm    | 0.076669   | 0.076669   | 0.076669   |   0.0 |  0.10
Output  | 0.00018846 | 0.00018846 | 0.00018846 |   0.0 |  0.00
Modify  | 0.3334     | 0.3334     | 0.3334     |   0.0 |  0.42
Other   |            | 0.05345    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2799.00 ave        2799 max        2799 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      62886.0 ave       62886 max       62886 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62886
Ave neighs/atom = 31.443000
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -2047.6436   -2047.6436   -2133.1507   -2133.1507    330.92137    330.92137    77659.762    77659.762    2.6045076    2.6045076 
    5000   -2043.7893   -2043.7893    -2130.251    -2130.251    334.61554    334.61554    78194.593    78194.593   -451.49327   -451.49327 
Loop time of 85.0653 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.016 ns/day, 23.629 hours/ns, 11.756 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    | 84.373     | 84.373     | 84.373     |   0.0 | 99.19
Neigh   | 0.18687    | 0.18687    | 0.18687    |   0.0 |  0.22
Comm    | 0.081134   | 0.081134   | 0.081134   |   0.0 |  0.10
Output  | 0.00015441 | 0.00015441 | 0.00015441 |   0.0 |  0.00
Modify  | 0.36806    | 0.36806    | 0.36806    |   0.0 |  0.43
Other   |            | 0.05642    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2806.00 ave        2806 max        2806 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      62690.0 ave       62690 max       62690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62690
Ave neighs/atom = 31.345000
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 334.066687955529, Press = -301.534040662909
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -2043.7893   -2043.7893    -2130.251    -2130.251    334.61554    334.61554    78194.593    78194.593   -451.49327   -451.49327 
    6000   -2045.7249   -2045.7249   -2131.7311   -2131.7311    332.85307    332.85307    77686.538    77686.538    193.67714    193.67714 
Loop time of 92.2341 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.937 ns/day, 25.621 hours/ns, 10.842 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    | 91.459     | 91.459     | 91.459     |   0.0 | 99.16
Neigh   | 0.20727    | 0.20727    | 0.20727    |   0.0 |  0.22
Comm    | 0.086302   | 0.086302   | 0.086302   |   0.0 |  0.09
Output  | 0.00018954 | 0.00018954 | 0.00018954 |   0.0 |  0.00
Modify  | 0.42195    | 0.42195    | 0.42195    |   0.0 |  0.46
Other   |            | 0.05921    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2837.00 ave        2837 max        2837 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      63164.0 ave       63164 max       63164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63164
Ave neighs/atom = 31.582000
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.68013437502, Press = -44.1789813829502
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -2045.7249   -2045.7249   -2131.7311   -2131.7311    332.85307    332.85307    77686.538    77686.538    193.67714    193.67714 
    7000   -2045.5585   -2045.5585    -2132.445    -2132.445    336.25997    336.25997    77510.408    77510.408    285.57382    285.57382 
Loop time of 92.2946 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.936 ns/day, 25.637 hours/ns, 10.835 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    | 91.514     | 91.514     | 91.514     |   0.0 | 99.15
Neigh   | 0.20779    | 0.20779    | 0.20779    |   0.0 |  0.23
Comm    | 0.086504   | 0.086504   | 0.086504   |   0.0 |  0.09
Output  | 0.00021505 | 0.00021505 | 0.00021505 |   0.0 |  0.00
Modify  | 0.42697    | 0.42697    | 0.42697    |   0.0 |  0.46
Other   |            | 0.05884    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2819.00 ave        2819 max        2819 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      63176.0 ave       63176 max       63176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63176
Ave neighs/atom = 31.588000
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.225625710444, Press = -10.7247392743284
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -2045.5585   -2045.5585    -2132.445    -2132.445    336.25997    336.25997    77510.408    77510.408    285.57382    285.57382 
    8000   -2042.5178   -2042.5178   -2131.6358   -2131.6358    344.89589    344.89589    78035.706    78035.706    -239.8726    -239.8726 
Loop time of 92.2651 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.936 ns/day, 25.629 hours/ns, 10.838 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    | 91.49      | 91.49      | 91.49      |   0.0 | 99.16
Neigh   | 0.20854    | 0.20854    | 0.20854    |   0.0 |  0.23
Comm    | 0.085644   | 0.085644   | 0.085644   |   0.0 |  0.09
Output  | 0.00015472 | 0.00015472 | 0.00015472 |   0.0 |  0.00
Modify  | 0.42231    | 0.42231    | 0.42231    |   0.0 |  0.46
Other   |            | 0.05835    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2832.00 ave        2832 max        2832 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      63002.0 ave       63002 max       63002 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63002
Ave neighs/atom = 31.501000
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.898651772825, Press = -3.59829441651615
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -2042.5178   -2042.5178   -2131.6358   -2131.6358    344.89589    344.89589    78035.706    78035.706    -239.8726    -239.8726 
    9000   -2043.8031   -2043.8031   -2130.3328   -2130.3328    334.87879    334.87879    78195.075    78195.075   -447.21988   -447.21988 
Loop time of 88.1153 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.981 ns/day, 24.476 hours/ns, 11.349 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    | 87.374     | 87.374     | 87.374     |   0.0 | 99.16
Neigh   | 0.20325    | 0.20325    | 0.20325    |   0.0 |  0.23
Comm    | 0.083508   | 0.083508   | 0.083508   |   0.0 |  0.09
Output  | 0.00015306 | 0.00015306 | 0.00015306 |   0.0 |  0.00
Modify  | 0.39732    | 0.39732    | 0.39732    |   0.0 |  0.45
Other   |            | 0.05664    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2837.00 ave        2837 max        2837 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      62566.0 ave       62566 max       62566 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62566
Ave neighs/atom = 31.283000
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.207511246882, Press = -11.0332811487169
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -2043.8031   -2043.8031   -2130.3328   -2130.3328    334.87879    334.87879    78195.075    78195.075   -447.21988   -447.21988 
   10000   -2039.9497   -2039.9497   -2127.9971   -2127.9971    340.75271    340.75271    77565.853    77565.853    364.10638    364.10638 
Loop time of 79.0239 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.093 ns/day, 21.951 hours/ns, 12.654 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    | 78.351     | 78.351     | 78.351     |   0.0 | 99.15
Neigh   | 0.1927     | 0.1927     | 0.1927     |   0.0 |  0.24
Comm    | 0.077095   | 0.077095   | 0.077095   |   0.0 |  0.10
Output  | 0.00015463 | 0.00015463 | 0.00015463 |   0.0 |  0.00
Modify  | 0.3491     | 0.3491     | 0.3491     |   0.0 |  0.44
Other   |            | 0.05369    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2837.00 ave        2837 max        2837 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      63022.0 ave       63022 max       63022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63022
Ave neighs/atom = 31.511000
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.255144305086, Press = -5.66384370168198
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -2039.9497   -2039.9497   -2127.9971   -2127.9971    340.75271    340.75271    77565.853    77565.853    364.10638    364.10638 
   11000   -2045.8313   -2045.8313   -2130.7324   -2130.7324    328.57612    328.57612    77709.232    77709.232    62.603488    62.603488 
Loop time of 89.5612 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.965 ns/day, 24.878 hours/ns, 11.166 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    | 88.796     | 88.796     | 88.796     |   0.0 | 99.15
Neigh   | 0.20795    | 0.20795    | 0.20795    |   0.0 |  0.23
Comm    | 0.086448   | 0.086448   | 0.086448   |   0.0 |  0.10
Output  | 0.00015583 | 0.00015583 | 0.00015583 |   0.0 |  0.00
Modify  | 0.41356    | 0.41356    | 0.41356    |   0.0 |  0.46
Other   |            | 0.05761    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2815.00 ave        2815 max        2815 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      63030.0 ave       63030 max       63030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63030
Ave neighs/atom = 31.515000
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.093159542324, Press = -3.12427161120701
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -2045.8313   -2045.8313   -2130.7324   -2130.7324    328.57612    328.57612    77709.232    77709.232    62.603488    62.603488 
   12000   -2046.6259   -2046.6259   -2131.7205   -2131.7205      329.325      329.325    77905.939    77905.939   -67.811025   -67.811025 
Loop time of 88.4717 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.977 ns/day, 24.575 hours/ns, 11.303 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    | 87.727     | 87.727     | 87.727     |   0.0 | 99.16
Neigh   | 0.20142    | 0.20142    | 0.20142    |   0.0 |  0.23
Comm    | 0.084284   | 0.084284   | 0.084284   |   0.0 |  0.10
Output  | 0.00015247 | 0.00015247 | 0.00015247 |   0.0 |  0.00
Modify  | 0.40126    | 0.40126    | 0.40126    |   0.0 |  0.45
Other   |            | 0.05756    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2805.00 ave        2805 max        2805 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      63174.0 ave       63174 max       63174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63174
Ave neighs/atom = 31.587000
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 332.988826840241, Press = -1.71016892635482
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -2046.6259   -2046.6259   -2131.7205   -2131.7205      329.325      329.325    77905.939    77905.939   -67.811025   -67.811025 
   13000   -2041.4059   -2041.4059   -2128.6731   -2128.6731    337.73331    337.73331    78144.551    78144.551   -364.39969   -364.39969 
Loop time of 79.1467 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.092 ns/day, 21.985 hours/ns, 12.635 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    | 78.476     | 78.476     | 78.476     |   0.0 | 99.15
Neigh   | 0.19305    | 0.19305    | 0.19305    |   0.0 |  0.24
Comm    | 0.076895   | 0.076895   | 0.076895   |   0.0 |  0.10
Output  | 0.00015407 | 0.00015407 | 0.00015407 |   0.0 |  0.00
Modify  | 0.34656    | 0.34656    | 0.34656    |   0.0 |  0.44
Other   |            | 0.05425    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2832.00 ave        2832 max        2832 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      62588.0 ave       62588 max       62588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62588
Ave neighs/atom = 31.294000
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.336379745755, Press = -4.122743534949
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -2041.4059   -2041.4059   -2128.6731   -2128.6731    337.73331    337.73331    78144.551    78144.551   -364.39969   -364.39969 
   14000   -2046.0089   -2046.0089   -2132.4544   -2132.4544    334.55299    334.55299    77904.714    77904.714     -239.375     -239.375 
Loop time of 78.9162 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.095 ns/day, 21.921 hours/ns, 12.672 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    | 78.26      | 78.26      | 78.26      |   0.0 | 99.17
Neigh   | 0.17827    | 0.17827    | 0.17827    |   0.0 |  0.23
Comm    | 0.076113   | 0.076113   | 0.076113   |   0.0 |  0.10
Output  | 0.00018776 | 0.00018776 | 0.00018776 |   0.0 |  0.00
Modify  | 0.34797    | 0.34797    | 0.34797    |   0.0 |  0.44
Other   |            | 0.05386    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2795.00 ave        2795 max        2795 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      62700.0 ave       62700 max       62700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62700
Ave neighs/atom = 31.350000
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.362869775498, Press = -5.13521880436242
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -2046.0089   -2046.0089   -2132.4544   -2132.4544    334.55299    334.55299    77904.714    77904.714     -239.375     -239.375 
   15000   -2047.1795   -2047.1795   -2132.0706   -2132.0706    328.53733    328.53733    77567.554    77567.554    193.98855    193.98855 
Loop time of 79.1045 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.092 ns/day, 21.973 hours/ns, 12.642 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    | 78.433     | 78.433     | 78.433     |   0.0 | 99.15
Neigh   | 0.19287    | 0.19287    | 0.19287    |   0.0 |  0.24
Comm    | 0.076441   | 0.076441   | 0.076441   |   0.0 |  0.10
Output  | 0.00042443 | 0.00042443 | 0.00042443 |   0.0 |  0.00
Modify  | 0.34781    | 0.34781    | 0.34781    |   0.0 |  0.44
Other   |            | 0.05401    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2840.00 ave        2840 max        2840 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      63166.0 ave       63166 max       63166 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63166
Ave neighs/atom = 31.583000
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.41456308045, Press = -2.05184597640267
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -2047.1795   -2047.1795   -2132.0706   -2132.0706    328.53733    328.53733    77567.554    77567.554    193.98855    193.98855 
   16000   -2044.9714   -2044.9714   -2132.0645   -2132.0645    337.05934    337.05934     77808.05     77808.05   -75.650013   -75.650013 
Loop time of 79.7274 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.084 ns/day, 22.147 hours/ns, 12.543 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    | 79.065     | 79.065     | 79.065     |   0.0 | 99.17
Neigh   | 0.18066    | 0.18066    | 0.18066    |   0.0 |  0.23
Comm    | 0.077218   | 0.077218   | 0.077218   |   0.0 |  0.10
Output  | 0.00015403 | 0.00015403 | 0.00015403 |   0.0 |  0.00
Modify  | 0.35063    | 0.35063    | 0.35063    |   0.0 |  0.44
Other   |            | 0.05413    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2848.00 ave        2848 max        2848 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      62970.0 ave       62970 max       62970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62970
Ave neighs/atom = 31.485000
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.389296232162, Press = -2.93884334216182
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -2044.9714   -2044.9714   -2132.0645   -2132.0645    337.05934    337.05934     77808.05     77808.05   -75.650013   -75.650013 
   17000   -2045.9675   -2045.9675   -2131.3528   -2131.3528    330.45024    330.45024    77531.435    77531.435     242.9166     242.9166 
Loop time of 79.7492 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.083 ns/day, 22.153 hours/ns, 12.539 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    | 79.072     | 79.072     | 79.072     |   0.0 | 99.15
Neigh   | 0.1947     | 0.1947     | 0.1947     |   0.0 |  0.24
Comm    | 0.077664   | 0.077664   | 0.077664   |   0.0 |  0.10
Output  | 0.00018679 | 0.00018679 | 0.00018679 |   0.0 |  0.00
Modify  | 0.35063    | 0.35063    | 0.35063    |   0.0 |  0.44
Other   |            | 0.05394    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2832.00 ave        2832 max        2832 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      63328.0 ave       63328 max       63328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63328
Ave neighs/atom = 31.664000
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.193570307538, Press = -2.18500823722848
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -2045.9675   -2045.9675   -2131.3528   -2131.3528    330.45024    330.45024    77531.435    77531.435     242.9166     242.9166 
   18000   -2045.1154   -2045.1154    -2131.998    -2131.998    336.24457    336.24457    77839.373    77839.373   -97.188744   -97.188744 
Loop time of 79.7127 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.084 ns/day, 22.142 hours/ns, 12.545 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    | 79.036     | 79.036     | 79.036     |   0.0 | 99.15
Neigh   | 0.19421    | 0.19421    | 0.19421    |   0.0 |  0.24
Comm    | 0.077588   | 0.077588   | 0.077588   |   0.0 |  0.10
Output  | 0.00015529 | 0.00015529 | 0.00015529 |   0.0 |  0.00
Modify  | 0.35072    | 0.35072    | 0.35072    |   0.0 |  0.44
Other   |            | 0.05372    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2812.00 ave        2812 max        2812 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      62928.0 ave       62928 max       62928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62928
Ave neighs/atom = 31.464000
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.250551401989, Press = -1.07493257172302
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -2045.1154   -2045.1154    -2131.998    -2131.998    336.24457    336.24457    77839.373    77839.373   -97.188744   -97.188744 
   19000   -2047.0952   -2047.0952   -2131.7493   -2131.7493    327.61991    327.61991    77799.395    77799.395   -193.29333   -193.29333 
Loop time of 79.5234 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.086 ns/day, 22.090 hours/ns, 12.575 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    | 78.849     | 78.849     | 78.849     |   0.0 | 99.15
Neigh   | 0.19398    | 0.19398    | 0.19398    |   0.0 |  0.24
Comm    | 0.076588   | 0.076588   | 0.076588   |   0.0 |  0.10
Output  | 0.00015481 | 0.00015481 | 0.00015481 |   0.0 |  0.00
Modify  | 0.35011    | 0.35011    | 0.35011    |   0.0 |  0.44
Other   |            | 0.05394    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2835.00 ave        2835 max        2835 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      62706.0 ave       62706 max       62706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62706
Ave neighs/atom = 31.353000
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.278109857537, Press = -1.23504806985276
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -2047.0952   -2047.0952   -2131.7493   -2131.7493    327.61991    327.61991    77799.395    77799.395   -193.29333   -193.29333 
   20000   -2045.7602   -2045.7602   -2129.4967   -2129.4967     324.0691     324.0691    77656.383    77656.383    118.63304    118.63304 
Loop time of 79.5591 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.086 ns/day, 22.100 hours/ns, 12.569 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    | 78.884     | 78.884     | 78.884     |   0.0 | 99.15
Neigh   | 0.19405    | 0.19405    | 0.19405    |   0.0 |  0.24
Comm    | 0.077117   | 0.077117   | 0.077117   |   0.0 |  0.10
Output  | 0.00015458 | 0.00015458 | 0.00015458 |   0.0 |  0.00
Modify  | 0.35025    | 0.35025    | 0.35025    |   0.0 |  0.44
Other   |            | 0.05396    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2812.00 ave        2812 max        2812 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      62982.0 ave       62982 max       62982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62982
Ave neighs/atom = 31.491000
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.398566456723, Press = -3.10941438143244
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -2045.7602   -2045.7602   -2129.4967   -2129.4967     324.0691     324.0691    77656.383    77656.383    118.63304    118.63304 
   21000   -2048.7629   -2048.7629   -2133.1385   -2133.1385    326.54238    326.54238    77532.712    77532.712    212.95462    212.95462 
Loop time of 92.6574 on 1 procs for 1000 steps with 2000 atoms

Performance: 0.932 ns/day, 25.738 hours/ns, 10.792 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    | 91.877     | 91.877     | 91.877     |   0.0 | 99.16
Neigh   | 0.20993    | 0.20993    | 0.20993    |   0.0 |  0.23
Comm    | 0.087364   | 0.087364   | 0.087364   |   0.0 |  0.09
Output  | 0.00015514 | 0.00015514 | 0.00015514 |   0.0 |  0.00
Modify  | 0.42399    | 0.42399    | 0.42399    |   0.0 |  0.46
Other   |            | 0.05874    |            |       |  0.06

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2829.00 ave        2829 max        2829 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      63262.0 ave       63262 max       63262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63262
Ave neighs/atom = 31.631000
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.533238958218, Press = -0.563666879306827
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -2048.7629   -2048.7629   -2133.1385   -2133.1385    326.54238    326.54238    77532.712    77532.712    212.95462    212.95462 
   22000   -2041.0825   -2041.0825   -2128.5907   -2128.5907    338.66574    338.66574    78311.754    78311.754   -485.01669   -485.01669 
Loop time of 80.1019 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.079 ns/day, 22.251 hours/ns, 12.484 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    | 79.423     | 79.423     | 79.423     |   0.0 | 99.15
Neigh   | 0.19388    | 0.19388    | 0.19388    |   0.0 |  0.24
Comm    | 0.078284   | 0.078284   | 0.078284   |   0.0 |  0.10
Output  | 0.00015538 | 0.00015538 | 0.00015538 |   0.0 |  0.00
Modify  | 0.35235    | 0.35235    | 0.35235    |   0.0 |  0.44
Other   |            | 0.05408    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2800.00 ave        2800 max        2800 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      62632.0 ave       62632 max       62632 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62632
Ave neighs/atom = 31.316000
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.509889490003, Press = -1.5961579346017
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -2041.0825   -2041.0825   -2128.5907   -2128.5907    338.66574    338.66574    78311.754    78311.754   -485.01669   -485.01669 
   23000   -2047.7235   -2047.7235   -2132.2953   -2132.2953    327.30143    327.30143     77522.61     77522.61    206.29393    206.29393 
Loop time of 79.619 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.085 ns/day, 22.116 hours/ns, 12.560 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    | 78.943     | 78.943     | 78.943     |   0.0 | 99.15
Neigh   | 0.19415    | 0.19415    | 0.19415    |   0.0 |  0.24
Comm    | 0.07735    | 0.07735    | 0.07735    |   0.0 |  0.10
Output  | 0.00015474 | 0.00015474 | 0.00015474 |   0.0 |  0.00
Modify  | 0.35076    | 0.35076    | 0.35076    |   0.0 |  0.44
Other   |            | 0.05359    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2840.00 ave        2840 max        2840 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      62988.0 ave       62988 max       62988 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62988
Ave neighs/atom = 31.494000
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.437008827873, Press = -2.83557236484394
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -2047.7235   -2047.7235   -2132.2953   -2132.2953    327.30143    327.30143     77522.61     77522.61    206.29393    206.29393 
   24000   -2045.8437   -2045.8437    -2131.451    -2131.451    331.30929    331.30929    77379.117    77379.117    169.98293    169.98293 
Loop time of 79.7795 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.083 ns/day, 22.161 hours/ns, 12.535 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    | 79.103     | 79.103     | 79.103     |   0.0 | 99.15
Neigh   | 0.19419    | 0.19419    | 0.19419    |   0.0 |  0.24
Comm    | 0.078192   | 0.078192   | 0.078192   |   0.0 |  0.10
Output  | 0.00015568 | 0.00015568 | 0.00015568 |   0.0 |  0.00
Modify  | 0.35022    | 0.35022    | 0.35022    |   0.0 |  0.44
Other   |            | 0.05378    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2824.00 ave        2824 max        2824 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      63570.0 ave       63570 max       63570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63570
Ave neighs/atom = 31.785000
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.393593698877, Press = -0.734973956321953
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -2045.8437   -2045.8437    -2131.451    -2131.451    331.30929    331.30929    77379.117    77379.117    169.98293    169.98293 
   25000    -2047.447    -2047.447   -2131.8084   -2131.8084    326.48727    326.48727    77869.677    77869.677     19.29395     19.29395 
Loop time of 79.5852 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.086 ns/day, 22.107 hours/ns, 12.565 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    | 78.909     | 78.909     | 78.909     |   0.0 | 99.15
Neigh   | 0.19404    | 0.19404    | 0.19404    |   0.0 |  0.24
Comm    | 0.078388   | 0.078388   | 0.078388   |   0.0 |  0.10
Output  | 0.00015552 | 0.00015552 | 0.00015552 |   0.0 |  0.00
Modify  | 0.35025    | 0.35025    | 0.35025    |   0.0 |  0.44
Other   |            | 0.05365    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2850.00 ave        2850 max        2850 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      62848.0 ave       62848 max       62848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62848
Ave neighs/atom = 31.424000
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.467599903961, Press = -0.302038063094277
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000    -2047.447    -2047.447   -2131.8084   -2131.8084    326.48727    326.48727    77869.677    77869.677     19.29395     19.29395 
   26000   -2045.6572   -2045.6572   -2132.2198   -2132.2198    335.00646    335.00646    77851.863    77851.863   -95.052363   -95.052363 
Loop time of 79.6858 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.084 ns/day, 22.135 hours/ns, 12.549 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    | 79.01      | 79.01      | 79.01      |   0.0 | 99.15
Neigh   | 0.194      | 0.194      | 0.194      |   0.0 |  0.24
Comm    | 0.077409   | 0.077409   | 0.077409   |   0.0 |  0.10
Output  | 0.00019449 | 0.00019449 | 0.00019449 |   0.0 |  0.00
Modify  | 0.35112    | 0.35112    | 0.35112    |   0.0 |  0.44
Other   |            | 0.05361    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2804.00 ave        2804 max        2804 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      62910.0 ave       62910 max       62910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 62910
Ave neighs/atom = 31.455000
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.424872307675, Press = -1.43133006765293
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -2045.6572   -2045.6572   -2132.2198   -2132.2198    335.00646    335.00646    77851.863    77851.863   -95.052363   -95.052363 
   27000   -2048.2556   -2048.2556   -2132.7249   -2132.7249    326.90487    326.90487    77500.018    77500.018    134.41493    134.41493 
Loop time of 79.572 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.086 ns/day, 22.103 hours/ns, 12.567 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    | 78.909     | 78.909     | 78.909     |   0.0 | 99.17
Neigh   | 0.17981    | 0.17981    | 0.17981    |   0.0 |  0.23
Comm    | 0.077527   | 0.077527   | 0.077527   |   0.0 |  0.10
Output  | 0.00015533 | 0.00015533 | 0.00015533 |   0.0 |  0.00
Modify  | 0.35161    | 0.35161    | 0.35161    |   0.0 |  0.44
Other   |            | 0.05401    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2832.00 ave        2832 max        2832 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      63070.0 ave       63070 max       63070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63070
Ave neighs/atom = 31.535000
Neighbor list builds = 13
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 333.356178035696, Press = -1.6089629355253
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -2048.2556   -2048.2556   -2132.7249   -2132.7249    326.90487    326.90487    77500.018    77500.018    134.41493    134.41493 
   28000   -2041.4525   -2041.4525   -2131.2125   -2131.2125    347.38062    347.38062    77840.173    77840.173   -187.41844   -187.41844 
Loop time of 79.4514 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.087 ns/day, 22.070 hours/ns, 12.586 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    | 78.775     | 78.775     | 78.775     |   0.0 | 99.15
Neigh   | 0.19407    | 0.19407    | 0.19407    |   0.0 |  0.24
Comm    | 0.078013   | 0.078013   | 0.078013   |   0.0 |  0.10
Output  | 0.0001554  | 0.0001554  | 0.0001554  |   0.0 |  0.00
Modify  | 0.35086    | 0.35086    | 0.35086    |   0.0 |  0.44
Other   |            | 0.05365    |            |       |  0.07

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2824.00 ave        2824 max        2824 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      63378.0 ave       63378 max       63378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 63378
Ave neighs/atom = 31.689000
Neighbor list builds = 14
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
77779.050145384

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0