# 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 2.794781357049942*${_u_distance}
variable latticeconst_converted equal 2.794781357049942*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.79478135704994
Lattice spacing in x,y,z = 2.7947814 2.7947814 2.7947814
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 (27.947814 27.947814 27.947814)
  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 (27.947814 27.947814 27.947814)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 51.9961*${_u_mass}
variable mass_converted equal 51.9961*1

kim_interactions Cr

WARNING: 'kim_<command>' has been renamed to 'kim <command>'. Please update your input.

kim interactions Cr
#=== BEGIN kim interactions ==================================
pair_style kim EAM_Dynamo_DeluigiPasianotValencia_2021_FeNiCrCoCu__MO_657255834688_000
pair_coeff * * Cr
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 51.9961

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 21829.4861432565    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 21829.4861432565/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 21829.4861432565/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 21829.4861432565/(1*1*${_u_distance})
variable      V0_metal equal 21829.4861432565/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 21829.4861432565*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 21829.4861432565 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_657255834688_000#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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8218.4043   -8218.4043   -8288.9838   -8288.9838       273.15       273.15    21829.486    21829.486    3453.4807    3453.4807 
    1000   -8183.4774   -8183.4774   -8254.2606   -8254.2606    273.93829    273.93829    22306.421    22306.421    1897.4555    1897.4555 
Loop time of 13.7347 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.291 ns/day, 3.815 hours/ns, 72.808 timesteps/s
98.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 13.463     | 13.463     | 13.463     |   0.0 | 98.02
Neigh   | 0.043744   | 0.043744   | 0.043744   |   0.0 |  0.32
Comm    | 0.045361   | 0.045361   | 0.045361   |   0.0 |  0.33
Output  | 0.00027499 | 0.00027499 | 0.00027499 |   0.0 |  0.00
Modify  | 0.15515    | 0.15515    | 0.15515    |   0.0 |  1.13
Other   |            | 0.0272     |            |       |  0.20

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5483.00 ave        5483 max        5483 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:      342026.0 ave      342026 max      342026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342026
Ave neighs/atom = 171.01300
Neighbor list builds = 2
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -8183.4774   -8183.4774   -8254.2606   -8254.2606    273.93829    273.93829    22306.421    22306.421    1897.4555    1897.4555 
    2000    -8196.194    -8196.194   -8269.6438   -8269.6438    284.25853    284.25853    22275.435    22275.435   -472.28596   -472.28596 
Loop time of 13.616 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.345 ns/day, 3.782 hours/ns, 73.443 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    | 13.393     | 13.393     | 13.393     |   0.0 | 98.36
Neigh   | 0.020634   | 0.020634   | 0.020634   |   0.0 |  0.15
Comm    | 0.041777   | 0.041777   | 0.041777   |   0.0 |  0.31
Output  | 0.00010416 | 0.00010416 | 0.00010416 |   0.0 |  0.00
Modify  | 0.13831    | 0.13831    | 0.13831    |   0.0 |  1.02
Other   |            | 0.02193    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5479.00 ave        5479 max        5479 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:      345622.0 ave      345622 max      345622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 345622
Ave neighs/atom = 172.81100
Neighbor list builds = 1
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000    -8196.194    -8196.194   -8269.6438   -8269.6438    284.25853    284.25853    22275.435    22275.435   -472.28596   -472.28596 
    3000   -8203.4725   -8203.4725   -8273.4916   -8273.4916    270.98143    270.98143    22221.693    22221.693     1326.785     1326.785 
Loop time of 13.6377 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.335 ns/day, 3.788 hours/ns, 73.326 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    | 13.416     | 13.416     | 13.416     |   0.0 | 98.37
Neigh   | 0.020461   | 0.020461   | 0.020461   |   0.0 |  0.15
Comm    | 0.041745   | 0.041745   | 0.041745   |   0.0 |  0.31
Output  | 0.00012262 | 0.00012262 | 0.00012262 |   0.0 |  0.00
Modify  | 0.13804    | 0.13804    | 0.13804    |   0.0 |  1.01
Other   |            | 0.02146    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5495.00 ave        5495 max        5495 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:      349090.0 ave      349090 max      349090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 349090
Ave neighs/atom = 174.54500
Neighbor list builds = 1
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8203.4725   -8203.4725   -8273.4916   -8273.4916    270.98143    270.98143    22221.693    22221.693     1326.785     1326.785 
    4000   -8209.3824   -8209.3824   -8277.4437   -8277.4437    263.40424    263.40424     22253.48     22253.48   -1424.8737   -1424.8737 
Loop time of 13.5858 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.360 ns/day, 3.774 hours/ns, 73.606 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    | 13.384     | 13.384     | 13.384     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041292   | 0.041292   | 0.041292   |   0.0 |  0.30
Output  | 0.00011177 | 0.00011177 | 0.00011177 |   0.0 |  0.00
Modify  | 0.13848    | 0.13848    | 0.13848    |   0.0 |  1.02
Other   |            | 0.02149    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5519.00 ave        5519 max        5519 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:      350314.0 ave      350314 max      350314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350314
Ave neighs/atom = 175.15700
Neighbor list builds = 0
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -8209.3824   -8209.3824   -8277.4437   -8277.4437    263.40424    263.40424     22253.48     22253.48   -1424.8737   -1424.8737 
    5000   -8204.8682   -8204.8682   -8278.4984   -8278.4984     284.9565     284.9565    22238.069    22238.069   -1187.1794   -1187.1794 
Loop time of 13.5916 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.357 ns/day, 3.775 hours/ns, 73.575 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    | 13.39      | 13.39      | 13.39      |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041652   | 0.041652   | 0.041652   |   0.0 |  0.31
Output  | 5.4517e-05 | 5.4517e-05 | 5.4517e-05 |   0.0 |  0.00
Modify  | 0.13873    | 0.13873    | 0.13873    |   0.0 |  1.02
Other   |            | 0.02152    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5530.00 ave        5530 max        5530 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:      350386.0 ave      350386 max      350386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350386
Ave neighs/atom = 175.19300
Neighbor list builds = 0
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 = 275.525339107152, Press = -1379.7603073301
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8204.8682   -8204.8682   -8278.4984   -8278.4984     284.9565     284.9565    22238.069    22238.069   -1187.1794   -1187.1794 
    6000   -8208.2862   -8208.2862    -8277.241    -8277.241     266.8622     266.8622    22204.454    22204.454    2377.3233    2377.3233 
Loop time of 13.5885 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.358 ns/day, 3.775 hours/ns, 73.592 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    | 13.383     | 13.383     | 13.383     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041201   | 0.041201   | 0.041201   |   0.0 |  0.30
Output  | 8.4639e-05 | 8.4639e-05 | 8.4639e-05 |   0.0 |  0.00
Modify  | 0.14287    | 0.14287    | 0.14287    |   0.0 |  1.05
Other   |            | 0.02159    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5531.00 ave        5531 max        5531 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:      350300.0 ave      350300 max      350300 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350300
Ave neighs/atom = 175.15000
Neighbor list builds = 0
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 = 274.76355308898, Press = 25.7018953070472
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8208.2862   -8208.2862    -8277.241    -8277.241     266.8622     266.8622    22204.454    22204.454    2377.3233    2377.3233 
    7000   -8205.4816   -8205.4816    -8276.819    -8276.819    276.08304    276.08304    22242.668    22242.668   -969.81611   -969.81611 
Loop time of 13.588 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.359 ns/day, 3.774 hours/ns, 73.594 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    | 13.382     | 13.382     | 13.382     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041694   | 0.041694   | 0.041694   |   0.0 |  0.31
Output  | 5.6322e-05 | 5.6322e-05 | 5.6322e-05 |   0.0 |  0.00
Modify  | 0.14281    | 0.14281    | 0.14281    |   0.0 |  1.05
Other   |            | 0.02162    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5539.00 ave        5539 max        5539 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:      351264.0 ave      351264 max      351264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351264
Ave neighs/atom = 175.63200
Neighbor list builds = 0
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 = 274.488867432896, Press = -31.2971397590157
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8205.4816   -8205.4816    -8276.819    -8276.819    276.08304    276.08304    22242.668    22242.668   -969.81611   -969.81611 
    8000    -8204.361    -8204.361   -8276.1556   -8276.1556    277.85274    277.85274     22227.56     22227.56     887.9998     887.9998 
Loop time of 13.5616 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.371 ns/day, 3.767 hours/ns, 73.738 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    | 13.357     | 13.357     | 13.357     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041258   | 0.041258   | 0.041258   |   0.0 |  0.30
Output  | 5.6501e-05 | 5.6501e-05 | 5.6501e-05 |   0.0 |  0.00
Modify  | 0.14235    | 0.14235    | 0.14235    |   0.0 |  1.05
Other   |            | 0.02136    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5541.00 ave        5541 max        5541 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:      350536.0 ave      350536 max      350536 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350536
Ave neighs/atom = 175.26800
Neighbor list builds = 0
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 = 274.039059823967, Press = -35.9792128151553
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -8204.361    -8204.361   -8276.1556   -8276.1556    277.85274    277.85274     22227.56     22227.56     887.9998     887.9998 
    9000   -8207.4573   -8207.4573   -8277.7926   -8277.7926    272.20477    272.20477    22200.995    22200.995    2285.6877    2285.6877 
Loop time of 13.56 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.372 ns/day, 3.767 hours/ns, 73.746 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    | 13.354     | 13.354     | 13.354     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041755   | 0.041755   | 0.041755   |   0.0 |  0.31
Output  | 5.6083e-05 | 5.6083e-05 | 5.6083e-05 |   0.0 |  0.00
Modify  | 0.14252    | 0.14252    | 0.14252    |   0.0 |  1.05
Other   |            | 0.0214     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5531.00 ave        5531 max        5531 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:      350718.0 ave      350718 max      350718 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350718
Ave neighs/atom = 175.35900
Neighbor list builds = 0
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 = 274.499467712335, Press = 1.96924127766901
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8207.4573   -8207.4573   -8277.7926   -8277.7926    272.20477    272.20477    22200.995    22200.995    2285.6877    2285.6877 
   10000   -8203.1647   -8203.1647   -8276.1178   -8276.1178    282.33604    282.33604    22258.201    22258.201   -1652.5075   -1652.5075 
Loop time of 13.5688 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.368 ns/day, 3.769 hours/ns, 73.699 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    | 13.363     | 13.363     | 13.363     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041306   | 0.041306   | 0.041306   |   0.0 |  0.30
Output  | 9.6623e-05 | 9.6623e-05 | 9.6623e-05 |   0.0 |  0.00
Modify  | 0.14246    | 0.14246    | 0.14246    |   0.0 |  1.05
Other   |            | 0.02148    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5529.00 ave        5529 max        5529 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:      351416.0 ave      351416 max      351416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351416
Ave neighs/atom = 175.70800
Neighbor list builds = 0
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 = 274.302408469196, Press = -18.9498821161126
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8203.1647   -8203.1647   -8276.1178   -8276.1178    282.33604    282.33604    22258.201    22258.201   -1652.5075   -1652.5075 
   11000   -8207.1459   -8207.1459   -8278.6584   -8278.6584    276.76093    276.76093    22209.407    22209.407    941.49367    941.49367 
Loop time of 13.5449 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.379 ns/day, 3.762 hours/ns, 73.828 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    | 13.34      | 13.34      | 13.34      |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041383   | 0.041383   | 0.041383   |   0.0 |  0.31
Output  | 5.7167e-05 | 5.7167e-05 | 5.7167e-05 |   0.0 |  0.00
Modify  | 0.14222    | 0.14222    | 0.14222    |   0.0 |  1.05
Other   |            | 0.02133    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5505.00 ave        5505 max        5505 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:      350696.0 ave      350696 max      350696 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350696
Ave neighs/atom = 175.34800
Neighbor list builds = 0
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 = 274.573045946421, Press = -9.59617838870209
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8207.1459   -8207.1459   -8278.6584   -8278.6584    276.76093    276.76093    22209.407    22209.407    941.49367    941.49367 
   12000   -8204.1704   -8204.1704   -8276.0497   -8276.0497    278.18013    278.18013     22249.22     22249.22   -743.58328   -743.58328 
Loop time of 13.5587 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.372 ns/day, 3.766 hours/ns, 73.754 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    | 13.353     | 13.353     | 13.353     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041313   | 0.041313   | 0.041313   |   0.0 |  0.30
Output  | 5.7565e-05 | 5.7565e-05 | 5.7565e-05 |   0.0 |  0.00
Modify  | 0.14242    | 0.14242    | 0.14242    |   0.0 |  1.05
Other   |            | 0.02141    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5524.00 ave        5524 max        5524 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:      351334.0 ave      351334 max      351334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351334
Ave neighs/atom = 175.66700
Neighbor list builds = 0
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 = 274.441222541331, Press = -4.94689053275557
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -8204.1704   -8204.1704   -8276.0497   -8276.0497    278.18013    278.18013     22249.22     22249.22   -743.58328   -743.58328 
   13000   -8207.5304   -8207.5304   -8277.0059   -8277.0059    268.87727    268.87727    22252.923    22252.923   -1898.5262   -1898.5262 
Loop time of 13.5566 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.373 ns/day, 3.766 hours/ns, 73.765 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    | 13.352     | 13.352     | 13.352     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041237   | 0.041237   | 0.041237   |   0.0 |  0.30
Output  | 5.5469e-05 | 5.5469e-05 | 5.5469e-05 |   0.0 |  0.00
Modify  | 0.14234    | 0.14234    | 0.14234    |   0.0 |  1.05
Other   |            | 0.02142    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5538.00 ave        5538 max        5538 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:      350724.0 ave      350724 max      350724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350724
Ave neighs/atom = 175.36200
Neighbor list builds = 0
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 = 274.281711899954, Press = -8.1690946815599
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8207.5304   -8207.5304   -8277.0059   -8277.0059    268.87727    268.87727    22252.923    22252.923   -1898.5262   -1898.5262 
   14000   -8206.4384   -8206.4384   -8276.3628   -8276.3628    270.61459    270.61459    22230.308    22230.308    162.26138    162.26138 
Loop time of 13.5598 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.372 ns/day, 3.767 hours/ns, 73.747 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    | 13.355     | 13.355     | 13.355     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041191   | 0.041191   | 0.041191   |   0.0 |  0.30
Output  | 8.6994e-05 | 8.6994e-05 | 8.6994e-05 |   0.0 |  0.00
Modify  | 0.14251    | 0.14251    | 0.14251    |   0.0 |  1.05
Other   |            | 0.02144    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5536.00 ave        5536 max        5536 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:      350388.0 ave      350388 max      350388 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350388
Ave neighs/atom = 175.19400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.98000467219, Press = -13.8024577058402
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8206.4384   -8206.4384   -8276.3628   -8276.3628    270.61459    270.61459    22230.308    22230.308    162.26138    162.26138 
   15000   -8209.6159   -8209.6159   -8280.1471   -8280.1471    272.96304    272.96304    22180.046    22180.046    3146.2442    3146.2442 
Loop time of 13.5492 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.377 ns/day, 3.764 hours/ns, 73.805 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    | 13.344     | 13.344     | 13.344     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041323   | 0.041323   | 0.041323   |   0.0 |  0.30
Output  | 5.4298e-05 | 5.4298e-05 | 5.4298e-05 |   0.0 |  0.00
Modify  | 0.14239    | 0.14239    | 0.14239    |   0.0 |  1.05
Other   |            | 0.02144    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5523.00 ave        5523 max        5523 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:      350900.0 ave      350900 max      350900 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350900
Ave neighs/atom = 175.45000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.850104640426, Press = -0.357161978290909
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8209.6159   -8209.6159   -8280.1471   -8280.1471    272.96304    272.96304    22180.046    22180.046    3146.2442    3146.2442 
   16000   -8205.4168   -8205.4168     -8278.48     -8278.48    282.76203    282.76203    22247.019    22247.019   -1637.6639   -1637.6639 
Loop time of 13.5607 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.371 ns/day, 3.767 hours/ns, 73.743 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    | 13.355     | 13.355     | 13.355     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041372   | 0.041372   | 0.041372   |   0.0 |  0.31
Output  | 5.5615e-05 | 5.5615e-05 | 5.5615e-05 |   0.0 |  0.00
Modify  | 0.1425     | 0.1425     | 0.1425     |   0.0 |  1.05
Other   |            | 0.02135    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5546.00 ave        5546 max        5546 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:      351558.0 ave      351558 max      351558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351558
Ave neighs/atom = 175.77900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.818484639097, Press = -1.78799265684884
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8205.4168   -8205.4168     -8278.48     -8278.48    282.76203    282.76203    22247.019    22247.019   -1637.6639   -1637.6639 
   17000   -8208.4742   -8208.4742   -8277.5885   -8277.5885    267.47947    267.47947    22228.639    22228.639   -15.704993   -15.704993 
Loop time of 13.5501 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.376 ns/day, 3.764 hours/ns, 73.800 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    | 13.345     | 13.345     | 13.345     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041201   | 0.041201   | 0.041201   |   0.0 |  0.30
Output  | 5.496e-05  | 5.496e-05  | 5.496e-05  |   0.0 |  0.00
Modify  | 0.14247    | 0.14247    | 0.14247    |   0.0 |  1.05
Other   |            | 0.02141    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5531.00 ave        5531 max        5531 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:      350750.0 ave      350750 max      350750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350750
Ave neighs/atom = 175.37500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.805037186675, Press = -4.95457462274899
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -8208.4742   -8208.4742   -8277.5885   -8277.5885    267.47947    267.47947    22228.639    22228.639   -15.704993   -15.704993 
   18000   -8205.3425   -8205.3425   -8277.2479   -8277.2479     278.2813     278.2813     22219.08     22219.08    1111.7459    1111.7459 
Loop time of 13.5543 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.374 ns/day, 3.765 hours/ns, 73.777 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    | 13.349     | 13.349     | 13.349     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041273   | 0.041273   | 0.041273   |   0.0 |  0.30
Output  | 6.8199e-05 | 6.8199e-05 | 6.8199e-05 |   0.0 |  0.00
Modify  | 0.14255    | 0.14255    | 0.14255    |   0.0 |  1.05
Other   |            | 0.02142    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5530.00 ave        5530 max        5530 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:      351132.0 ave      351132 max      351132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351132
Ave neighs/atom = 175.56600
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.731879078285, Press = -7.5544964124924
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -8205.3425   -8205.3425   -8277.2479   -8277.2479     278.2813     278.2813     22219.08     22219.08    1111.7459    1111.7459 
   19000   -8208.6054   -8208.6054   -8279.1002   -8279.1002    272.82204    272.82204    22210.784    22210.784    1092.7224    1092.7224 
Loop time of 13.5513 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.376 ns/day, 3.764 hours/ns, 73.794 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    | 13.346     | 13.346     | 13.346     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04133    | 0.04133    | 0.04133    |   0.0 |  0.30
Output  | 5.6855e-05 | 5.6855e-05 | 5.6855e-05 |   0.0 |  0.00
Modify  | 0.1422     | 0.1422     | 0.1422     |   0.0 |  1.05
Other   |            | 0.02144    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5533.00 ave        5533 max        5533 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:      351086.0 ave      351086 max      351086 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351086
Ave neighs/atom = 175.54300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.687621922195, Press = 2.96807667329677
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -8208.6054   -8208.6054   -8279.1002   -8279.1002    272.82204    272.82204    22210.784    22210.784    1092.7224    1092.7224 
   20000   -8206.6924   -8206.6924   -8277.2154   -8277.2154    272.93154    272.93154    22245.573    22245.573   -1194.8512   -1194.8512 
Loop time of 13.5708 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.367 ns/day, 3.770 hours/ns, 73.688 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    | 13.366     | 13.366     | 13.366     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04123    | 0.04123    | 0.04123    |   0.0 |  0.30
Output  | 5.5816e-05 | 5.5816e-05 | 5.5816e-05 |   0.0 |  0.00
Modify  | 0.1426     | 0.1426     | 0.1426     |   0.0 |  1.05
Other   |            | 0.0214     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5541.00 ave        5541 max        5541 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:      351286.0 ave      351286 max      351286 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351286
Ave neighs/atom = 175.64300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.639283915443, Press = -5.50668350724105
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -8206.6924   -8206.6924   -8277.2154   -8277.2154    272.93154    272.93154    22245.573    22245.573   -1194.8512   -1194.8512 
   21000   -8205.9792   -8205.9792   -8277.3982   -8277.3982    276.39887    276.39887    22221.996    22221.996     591.2329     591.2329 
Loop time of 13.5626 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.370 ns/day, 3.767 hours/ns, 73.732 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    | 13.357     | 13.357     | 13.357     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041457   | 0.041457   | 0.041457   |   0.0 |  0.31
Output  | 5.5496e-05 | 5.5496e-05 | 5.5496e-05 |   0.0 |  0.00
Modify  | 0.14262    | 0.14262    | 0.14262    |   0.0 |  1.05
Other   |            | 0.02156    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5544.00 ave        5544 max        5544 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:      350700.0 ave      350700 max      350700 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350700
Ave neighs/atom = 175.35000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.811195482339, Press = -5.17272368734932
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -8205.9792   -8205.9792   -8277.3982   -8277.3982    276.39887    276.39887    22221.996    22221.996     591.2329     591.2329 
   22000   -8206.3156   -8206.3156    -8278.743    -8278.743    280.30129    280.30129    22207.938    22207.938    1417.7822    1417.7822 
Loop time of 13.5733 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.365 ns/day, 3.770 hours/ns, 73.674 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    | 13.368     | 13.368     | 13.368     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04151    | 0.04151    | 0.04151    |   0.0 |  0.31
Output  | 5.6465e-05 | 5.6465e-05 | 5.6465e-05 |   0.0 |  0.00
Modify  | 0.14232    | 0.14232    | 0.14232    |   0.0 |  1.05
Other   |            | 0.02149    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5542.00 ave        5542 max        5542 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:      351236.0 ave      351236 max      351236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351236
Ave neighs/atom = 175.61800
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.7705553025, Press = -2.3165650203635
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -8206.3156   -8206.3156    -8278.743    -8278.743    280.30129    280.30129    22207.938    22207.938    1417.7822    1417.7822 
   23000   -8210.0448   -8210.0448   -8279.6118   -8279.6118    269.23124    269.23124    22235.951    22235.951   -1656.5586   -1656.5586 
Loop time of 13.5823 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.361 ns/day, 3.773 hours/ns, 73.625 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    | 13.377     | 13.377     | 13.377     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041227   | 0.041227   | 0.041227   |   0.0 |  0.30
Output  | 8.62e-05   | 8.62e-05   | 8.62e-05   |   0.0 |  0.00
Modify  | 0.14252    | 0.14252    | 0.14252    |   0.0 |  1.05
Other   |            | 0.02158    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5525.00 ave        5525 max        5525 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:      351558.0 ave      351558 max      351558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351558
Ave neighs/atom = 175.77900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.685313450867, Press = 0.20208890946032
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -8210.0448   -8210.0448   -8279.6118   -8279.6118    269.23124    269.23124    22235.951    22235.951   -1656.5586   -1656.5586 
   24000   -8206.9768   -8206.9768   -8278.4059   -8278.4059     276.4379     276.4379    22240.897    22240.897   -676.03168   -676.03168 
Loop time of 13.5522 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.375 ns/day, 3.764 hours/ns, 73.789 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    | 13.347     | 13.347     | 13.347     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041296   | 0.041296   | 0.041296   |   0.0 |  0.30
Output  | 5.5736e-05 | 5.5736e-05 | 5.5736e-05 |   0.0 |  0.00
Modify  | 0.14245    | 0.14245    | 0.14245    |   0.0 |  1.05
Other   |            | 0.02143    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5545.00 ave        5545 max        5545 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:      350810.0 ave      350810 max      350810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350810
Ave neighs/atom = 175.40500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.516155494467, Press = -6.49537378748
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -8206.9768   -8206.9768   -8278.4059   -8278.4059     276.4379     276.4379    22240.897    22240.897   -676.03168   -676.03168 
   25000   -8208.9058   -8208.9058   -8278.7426   -8278.7426     270.2755     270.2755    22200.187    22200.187    2413.2672    2413.2672 
Loop time of 13.5661 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.369 ns/day, 3.768 hours/ns, 73.713 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    | 13.361     | 13.361     | 13.361     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0412     | 0.0412     | 0.0412     |   0.0 |  0.30
Output  | 5.6625e-05 | 5.6625e-05 | 5.6625e-05 |   0.0 |  0.00
Modify  | 0.14251    | 0.14251    | 0.14251    |   0.0 |  1.05
Other   |            | 0.02141    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5539.00 ave        5539 max        5539 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:      350840.0 ave      350840 max      350840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350840
Ave neighs/atom = 175.42000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.475602256778, Press = -2.35236971387917
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -8208.9058   -8208.9058   -8278.7426   -8278.7426     270.2755     270.2755    22200.187    22200.187    2413.2672    2413.2672 
   26000   -8205.1795   -8205.1795    -8277.208    -8277.208    278.75763    278.75763    22229.506    22229.506    77.613594    77.613594 
Loop time of 13.5712 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.366 ns/day, 3.770 hours/ns, 73.685 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    | 13.366     | 13.366     | 13.366     |   0.0 | 98.48
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041273   | 0.041273   | 0.041273   |   0.0 |  0.30
Output  | 0.00045608 | 0.00045608 | 0.00045608 |   0.0 |  0.00
Modify  | 0.14255    | 0.14255    | 0.14255    |   0.0 |  1.05
Other   |            | 0.02143    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5528.00 ave        5528 max        5528 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:      351400.0 ave      351400 max      351400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351400
Ave neighs/atom = 175.70000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.453604588067, Press = -3.21313166590707
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -8205.1795   -8205.1795    -8277.208    -8277.208    278.75763    278.75763    22229.506    22229.506    77.613594    77.613594 
   27000   -8207.4769   -8207.4769   -8278.8798   -8278.8798    276.33668    276.33668    22207.917    22207.917    1468.0589    1468.0589 
Loop time of 13.5862 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.359 ns/day, 3.774 hours/ns, 73.604 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    | 13.381     | 13.381     | 13.381     |   0.0 | 98.49
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041417   | 0.041417   | 0.041417   |   0.0 |  0.30
Output  | 8.7764e-05 | 8.7764e-05 | 8.7764e-05 |   0.0 |  0.00
Modify  | 0.14248    | 0.14248    | 0.14248    |   0.0 |  1.05
Other   |            | 0.02139    |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5532.00 ave        5532 max        5532 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:      350830.0 ave      350830 max      350830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350830
Ave neighs/atom = 175.41500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.471558948931, Press = -0.09245105326251
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -8207.4769   -8207.4769   -8278.8798   -8278.8798    276.33668    276.33668    22207.917    22207.917    1468.0589    1468.0589 
   28000   -8206.1448   -8206.1448    -8277.743    -8277.743    277.09244    277.09244    22265.418    22265.418    -3060.631    -3060.631 
Loop time of 13.5772 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.364 ns/day, 3.771 hours/ns, 73.653 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    | 13.373     | 13.373     | 13.373     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041172   | 0.041172   | 0.041172   |   0.0 |  0.30
Output  | 5.5648e-05 | 5.5648e-05 | 5.5648e-05 |   0.0 |  0.00
Modify  | 0.14176    | 0.14176    | 0.14176    |   0.0 |  1.04
Other   |            | 0.0213     |            |       |  0.16

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5536.00 ave        5536 max        5536 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:      351414.0 ave      351414 max      351414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351414
Ave neighs/atom = 175.70700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.443655531791, Press = -3.26067403865875
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -8206.1448   -8206.1448    -8277.743    -8277.743    277.09244    277.09244    22265.418    22265.418    -3060.631    -3060.631 
   29000   -8210.3327   -8210.3327   -8279.1919   -8279.1919    266.49235    266.49235    22222.391    22222.391   -138.19149   -138.19149 
Loop time of 13.5149 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.393 ns/day, 3.754 hours/ns, 73.992 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    | 13.316     | 13.316     | 13.316     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040689   | 0.040689   | 0.040689   |   0.0 |  0.30
Output  | 5.3381e-05 | 5.3381e-05 | 5.3381e-05 |   0.0 |  0.00
Modify  | 0.1381     | 0.1381     | 0.1381     |   0.0 |  1.02
Other   |            | 0.02036    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5531.00 ave        5531 max        5531 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:      350394.0 ave      350394 max      350394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350394
Ave neighs/atom = 175.19700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.377534496617, Press = -1.9218465014996
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -8210.3327   -8210.3327   -8279.1919   -8279.1919    266.49235    266.49235    22222.391    22222.391   -138.19149   -138.19149 
   30000   -8206.1026   -8206.1026   -8276.3634   -8276.3634     271.9164     271.9164    22251.992    22251.992   -1008.7934   -1008.7934 
Loop time of 13.5308 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.385 ns/day, 3.759 hours/ns, 73.905 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    | 13.331     | 13.331     | 13.331     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040703   | 0.040703   | 0.040703   |   0.0 |  0.30
Output  | 5.4854e-05 | 5.4854e-05 | 5.4854e-05 |   0.0 |  0.00
Modify  | 0.13821    | 0.13821    | 0.13821    |   0.0 |  1.02
Other   |            | 0.02037    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5528.00 ave        5528 max        5528 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:      350930.0 ave      350930 max      350930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350930
Ave neighs/atom = 175.46500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.272323486723, Press = -2.38465322509907
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -8206.1026   -8206.1026   -8276.3634   -8276.3634     271.9164     271.9164    22251.992    22251.992   -1008.7934   -1008.7934 
   31000   -8210.7109   -8210.7109   -8280.4393   -8280.4393    269.85581    269.85581    22204.547    22204.547    535.75685    535.75685 
Loop time of 13.5083 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.396 ns/day, 3.752 hours/ns, 74.029 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    | 13.309     | 13.309     | 13.309     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04068    | 0.04068    | 0.04068    |   0.0 |  0.30
Output  | 5.5816e-05 | 5.5816e-05 | 5.5816e-05 |   0.0 |  0.00
Modify  | 0.13787    | 0.13787    | 0.13787    |   0.0 |  1.02
Other   |            | 0.02036    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5514.00 ave        5514 max        5514 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:      350598.0 ave      350598 max      350598 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350598
Ave neighs/atom = 175.29900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.209313090934, Press = -3.4761135729655
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -8210.7109   -8210.7109   -8280.4393   -8280.4393    269.85581    269.85581    22204.547    22204.547    535.75685    535.75685 
   32000    -8207.903    -8207.903   -8277.6919   -8277.6919    270.09027    270.09027    22212.484    22212.484     1353.986     1353.986 
Loop time of 13.5227 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.389 ns/day, 3.756 hours/ns, 73.950 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    | 13.324     | 13.324     | 13.324     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04057    | 0.04057    | 0.04057    |   0.0 |  0.30
Output  | 9.3027e-05 | 9.3027e-05 | 9.3027e-05 |   0.0 |  0.00
Modify  | 0.13807    | 0.13807    | 0.13807    |   0.0 |  1.02
Other   |            | 0.02034    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5522.00 ave        5522 max        5522 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:      351524.0 ave      351524 max      351524 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351524
Ave neighs/atom = 175.76200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.202540684025, Press = 1.04808926096579
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000    -8207.903    -8207.903   -8277.6919   -8277.6919    270.09027    270.09027    22212.484    22212.484     1353.986     1353.986 
   33000   -8208.4139   -8208.4139   -8279.7837   -8279.7837    276.20868    276.20868    22278.302    22278.302   -4471.1494   -4471.1494 
Loop time of 13.5238 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.389 ns/day, 3.757 hours/ns, 73.944 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    | 13.325     | 13.325     | 13.325     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040565   | 0.040565   | 0.040565   |   0.0 |  0.30
Output  | 5.5065e-05 | 5.5065e-05 | 5.5065e-05 |   0.0 |  0.00
Modify  | 0.13811    | 0.13811    | 0.13811    |   0.0 |  1.02
Other   |            | 0.02031    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5521.00 ave        5521 max        5521 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:      351190.0 ave      351190 max      351190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351190
Ave neighs/atom = 175.59500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.21955107635, Press = 0.704548680971595
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -8208.4139   -8208.4139   -8279.7837   -8279.7837    276.20868    276.20868    22278.302    22278.302   -4471.1494   -4471.1494 
   34000   -8204.5391   -8204.5391   -8277.0113   -8277.0113    280.47488    280.47488    22248.096    22248.096   -821.09349   -821.09349 
Loop time of 13.5147 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.393 ns/day, 3.754 hours/ns, 73.994 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    | 13.316     | 13.316     | 13.316     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040686   | 0.040686   | 0.040686   |   0.0 |  0.30
Output  | 5.7825e-05 | 5.7825e-05 | 5.7825e-05 |   0.0 |  0.00
Modify  | 0.13789    | 0.13789    | 0.13789    |   0.0 |  1.02
Other   |            | 0.02033    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5521.00 ave        5521 max        5521 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:      350224.0 ave      350224 max      350224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350224
Ave neighs/atom = 175.11200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.278281522083, Press = -3.7375798406413
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -8204.5391   -8204.5391   -8277.0113   -8277.0113    280.47488    280.47488    22248.096    22248.096   -821.09349   -821.09349 
   35000   -8205.7779   -8205.7779   -8276.5165   -8276.5165    273.76543    273.76543    22227.539    22227.539    495.73644    495.73644 
Loop time of 13.5234 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.389 ns/day, 3.757 hours/ns, 73.946 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    | 13.324     | 13.324     | 13.324     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040632   | 0.040632   | 0.040632   |   0.0 |  0.30
Output  | 5.5041e-05 | 5.5041e-05 | 5.5041e-05 |   0.0 |  0.00
Modify  | 0.13809    | 0.13809    | 0.13809    |   0.0 |  1.02
Other   |            | 0.02042    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5529.00 ave        5529 max        5529 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:      350670.0 ave      350670 max      350670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350670
Ave neighs/atom = 175.33500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.239668344063, Press = -1.10999192839812
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -8205.7779   -8205.7779   -8276.5165   -8276.5165    273.76543    273.76543    22227.539    22227.539    495.73644    495.73644 
   36000   -8210.9271   -8210.9271   -8280.4135   -8280.4135    268.91926    268.91926    22244.768    22244.768   -2568.7046   -2568.7046 
Loop time of 13.5072 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.397 ns/day, 3.752 hours/ns, 74.034 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    | 13.308     | 13.308     | 13.308     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040961   | 0.040961   | 0.040961   |   0.0 |  0.30
Output  | 9.2594e-05 | 9.2594e-05 | 9.2594e-05 |   0.0 |  0.00
Modify  | 0.13807    | 0.13807    | 0.13807    |   0.0 |  1.02
Other   |            | 0.02035    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5532.00 ave        5532 max        5532 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:      350970.0 ave      350970 max      350970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350970
Ave neighs/atom = 175.48500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.200641726136, Press = -0.734488413279429
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -8210.9271   -8210.9271   -8280.4135   -8280.4135    268.91926    268.91926    22244.768    22244.768   -2568.7046   -2568.7046 
   37000   -8206.0378   -8206.0378   -8277.5143   -8277.5143    276.62141    276.62141    22238.043    22238.043   -194.50079   -194.50079 
Loop time of 13.5058 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.397 ns/day, 3.752 hours/ns, 74.042 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    | 13.307     | 13.307     | 13.307     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040594   | 0.040594   | 0.040594   |   0.0 |  0.30
Output  | 5.9545e-05 | 5.9545e-05 | 5.9545e-05 |   0.0 |  0.00
Modify  | 0.13791    | 0.13791    | 0.13791    |   0.0 |  1.02
Other   |            | 0.02032    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5510.00 ave        5510 max        5510 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:      350758.0 ave      350758 max      350758 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350758
Ave neighs/atom = 175.37900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.164069554557, Press = -4.18071843784866
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -8206.0378   -8206.0378   -8277.5143   -8277.5143    276.62141    276.62141    22238.043    22238.043   -194.50079   -194.50079 
   38000   -8208.6289   -8208.6289   -8278.9149   -8278.9149    272.01416    272.01416    22191.144    22191.144    2503.7241    2503.7241 
Loop time of 13.5117 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.394 ns/day, 3.753 hours/ns, 74.010 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    | 13.313     | 13.313     | 13.313     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040529   | 0.040529   | 0.040529   |   0.0 |  0.30
Output  | 5.6993e-05 | 5.6993e-05 | 5.6993e-05 |   0.0 |  0.00
Modify  | 0.13808    | 0.13808    | 0.13808    |   0.0 |  1.02
Other   |            | 0.0203     |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5520.00 ave        5520 max        5520 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:      350962.0 ave      350962 max      350962 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350962
Ave neighs/atom = 175.48100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.100718403118, Press = -0.335719924031037
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -8208.6289   -8208.6289   -8278.9149   -8278.9149    272.01416    272.01416    22191.144    22191.144    2503.7241    2503.7241 
   39000   -8208.1776   -8208.1776   -8277.9235   -8277.9235    269.92391    269.92391    22256.473    22256.473   -2204.5364   -2204.5364 
Loop time of 13.5267 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.387 ns/day, 3.757 hours/ns, 73.928 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    | 13.328     | 13.328     | 13.328     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040622   | 0.040622   | 0.040622   |   0.0 |  0.30
Output  | 5.3652e-05 | 5.3652e-05 | 5.3652e-05 |   0.0 |  0.00
Modify  | 0.13812    | 0.13812    | 0.13812    |   0.0 |  1.02
Other   |            | 0.02039    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5533.00 ave        5533 max        5533 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:      351462.0 ave      351462 max      351462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351462
Ave neighs/atom = 175.73100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.12776572696, Press = 0.80815690233906
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -8208.1776   -8208.1776   -8277.9235   -8277.9235    269.92391    269.92391    22256.473    22256.473   -2204.5364   -2204.5364 
   40000   -8207.0366   -8207.0366   -8278.2971   -8278.2971    275.78556    275.78556     22236.43     22236.43   -973.23804   -973.23804 
Loop time of 13.5199 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.391 ns/day, 3.756 hours/ns, 73.965 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    | 13.321     | 13.321     | 13.321     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04074    | 0.04074    | 0.04074    |   0.0 |  0.30
Output  | 7.1037e-05 | 7.1037e-05 | 7.1037e-05 |   0.0 |  0.00
Modify  | 0.13798    | 0.13798    | 0.13798    |   0.0 |  1.02
Other   |            | 0.02031    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5518.00 ave        5518 max        5518 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:      350606.0 ave      350606 max      350606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350606
Ave neighs/atom = 175.30300
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.114709146737, Press = -1.89376480597272
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000   -8207.0366   -8207.0366   -8278.2971   -8278.2971    275.78556    275.78556     22236.43     22236.43   -973.23804   -973.23804 
   41000   -8206.0801   -8206.0801   -8276.7963   -8276.7963    273.67909    273.67909    22227.691    22227.691    360.51111    360.51111 
Loop time of 13.5201 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.391 ns/day, 3.756 hours/ns, 73.964 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    | 13.321     | 13.321     | 13.321     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04055    | 0.04055    | 0.04055    |   0.0 |  0.30
Output  | 5.5661e-05 | 5.5661e-05 | 5.5661e-05 |   0.0 |  0.00
Modify  | 0.13785    | 0.13785    | 0.13785    |   0.0 |  1.02
Other   |            | 0.02025    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5525.00 ave        5525 max        5525 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:      350608.0 ave      350608 max      350608 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350608
Ave neighs/atom = 175.30400
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.039629647627, Press = -1.05445162319357
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   41000   -8206.0801   -8206.0801   -8276.7963   -8276.7963    273.67909    273.67909    22227.691    22227.691    360.51111    360.51111 
   42000   -8209.4083   -8209.4083   -8278.3208   -8278.3208    266.69853    266.69853    22217.559    22217.559    795.29009    795.29009 
Loop time of 13.5109 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.395 ns/day, 3.753 hours/ns, 74.014 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    | 13.312     | 13.312     | 13.312     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040679   | 0.040679   | 0.040679   |   0.0 |  0.30
Output  | 5.2926e-05 | 5.2926e-05 | 5.2926e-05 |   0.0 |  0.00
Modify  | 0.13808    | 0.13808    | 0.13808    |   0.0 |  1.02
Other   |            | 0.02035    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5526.00 ave        5526 max        5526 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:      351082.0 ave      351082 max      351082 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351082
Ave neighs/atom = 175.54100
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.022881320075, Press = -2.17427933548103
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   42000   -8209.4083   -8209.4083   -8278.3208   -8278.3208    266.69853    266.69853    22217.559    22217.559    795.29009    795.29009 
   43000   -8205.5855   -8205.5855   -8276.1996   -8276.1996    273.28376    273.28376    22195.553    22195.553    3025.4686    3025.4686 
Loop time of 13.5087 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.396 ns/day, 3.752 hours/ns, 74.026 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    | 13.309     | 13.309     | 13.309     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040563   | 0.040563   | 0.040563   |   0.0 |  0.30
Output  | 5.5976e-05 | 5.5976e-05 | 5.5976e-05 |   0.0 |  0.00
Modify  | 0.13823    | 0.13823    | 0.13823    |   0.0 |  1.02
Other   |            | 0.02036    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5542.00 ave        5542 max        5542 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:      351190.0 ave      351190 max      351190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351190
Ave neighs/atom = 175.59500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.968804467121, Press = -0.820533553834127
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   43000   -8205.5855   -8205.5855   -8276.1996   -8276.1996    273.28376    273.28376    22195.553    22195.553    3025.4686    3025.4686 
   44000   -8207.1535   -8207.1535   -8277.3457   -8277.3457    271.65122    271.65122    22249.512    22249.512   -1341.0754   -1341.0754 
Loop time of 13.5073 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.397 ns/day, 3.752 hours/ns, 74.034 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    | 13.308     | 13.308     | 13.308     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04051    | 0.04051    | 0.04051    |   0.0 |  0.30
Output  | 5.4043e-05 | 5.4043e-05 | 5.4043e-05 |   0.0 |  0.00
Modify  | 0.13829    | 0.13829    | 0.13829    |   0.0 |  1.02
Other   |            | 0.02044    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5545.00 ave        5545 max        5545 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:      351378.0 ave      351378 max      351378 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351378
Ave neighs/atom = 175.68900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.929757873638, Press = 0.341643897083453
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   44000   -8207.1535   -8207.1535   -8277.3457   -8277.3457    271.65122    271.65122    22249.512    22249.512   -1341.0754   -1341.0754 
   45000   -8203.3023   -8203.3023     -8277.61     -8277.61    287.57882    287.57882    22252.047    22252.047   -1634.1549   -1634.1549 
Loop time of 13.5221 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.390 ns/day, 3.756 hours/ns, 73.953 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    | 13.323     | 13.323     | 13.323     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040655   | 0.040655   | 0.040655   |   0.0 |  0.30
Output  | 7.8142e-05 | 7.8142e-05 | 7.8142e-05 |   0.0 |  0.00
Modify  | 0.13835    | 0.13835    | 0.13835    |   0.0 |  1.02
Other   |            | 0.02039    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5538.00 ave        5538 max        5538 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:      350670.0 ave      350670 max      350670 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350670
Ave neighs/atom = 175.33500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.943716967634, Press = -2.0394643003431
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   45000   -8203.3023   -8203.3023     -8277.61     -8277.61    287.57882    287.57882    22252.047    22252.047   -1634.1549   -1634.1549 
   46000   -8207.4886   -8207.4886   -8277.9775   -8277.9775    272.79908    272.79908    22197.967    22197.967    2579.4918    2579.4918 
Loop time of 13.5047 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.398 ns/day, 3.751 hours/ns, 74.048 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    | 13.305     | 13.305     | 13.305     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040769   | 0.040769   | 0.040769   |   0.0 |  0.30
Output  | 5.443e-05  | 5.443e-05  | 5.443e-05  |   0.0 |  0.00
Modify  | 0.13839    | 0.13839    | 0.13839    |   0.0 |  1.02
Other   |            | 0.02037    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5529.00 ave        5529 max        5529 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:      350450.0 ave      350450 max      350450 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350450
Ave neighs/atom = 175.22500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.983037257352, Press = -1.07988628390577
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   46000   -8207.4886   -8207.4886   -8277.9775   -8277.9775    272.79908    272.79908    22197.967    22197.967    2579.4918    2579.4918 
   47000   -8209.1431   -8209.1431   -8280.0516   -8280.0516     274.4233     274.4233    22229.762    22229.762   -1175.6736   -1175.6736 
Loop time of 13.5272 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.387 ns/day, 3.758 hours/ns, 73.925 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    | 13.328     | 13.328     | 13.328     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040683   | 0.040683   | 0.040683   |   0.0 |  0.30
Output  | 5.5567e-05 | 5.5567e-05 | 5.5567e-05 |   0.0 |  0.00
Modify  | 0.13823    | 0.13823    | 0.13823    |   0.0 |  1.02
Other   |            | 0.02037    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5541.00 ave        5541 max        5541 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:      351564.0 ave      351564 max      351564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351564
Ave neighs/atom = 175.78200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.022573868083, Press = 0.212842623665796
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   47000   -8209.1431   -8209.1431   -8280.0516   -8280.0516     274.4233     274.4233    22229.762    22229.762   -1175.6736   -1175.6736 
   48000   -8205.4928   -8205.4928   -8276.5372   -8276.5372     274.9489     274.9489     22254.32     22254.32   -1635.0408   -1635.0408 
Loop time of 13.5102 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.395 ns/day, 3.753 hours/ns, 74.018 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    | 13.311     | 13.311     | 13.311     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04063    | 0.04063    | 0.04063    |   0.0 |  0.30
Output  | 5.5993e-05 | 5.5993e-05 | 5.5993e-05 |   0.0 |  0.00
Modify  | 0.13828    | 0.13828    | 0.13828    |   0.0 |  1.02
Other   |            | 0.02042    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5536.00 ave        5536 max        5536 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:      350814.0 ave      350814 max      350814 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350814
Ave neighs/atom = 175.40700
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.026977142983, Press = -1.98351994986688
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   48000   -8205.4928   -8205.4928   -8276.5372   -8276.5372     274.9489     274.9489     22254.32     22254.32   -1635.0408   -1635.0408 
   49000    -8207.955    -8207.955   -8280.1863   -8280.1863     279.5427     279.5427    22214.141    22214.141    363.96392    363.96392 
Loop time of 13.5279 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.387 ns/day, 3.758 hours/ns, 73.921 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    | 13.328     | 13.328     | 13.328     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040653   | 0.040653   | 0.040653   |   0.0 |  0.30
Output  | 7.6553e-05 | 7.6553e-05 | 7.6553e-05 |   0.0 |  0.00
Modify  | 0.13849    | 0.13849    | 0.13849    |   0.0 |  1.02
Other   |            | 0.02038    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5528.00 ave        5528 max        5528 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:      350464.0 ave      350464 max      350464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 350464
Ave neighs/atom = 175.23200
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.042736860606, Press = -1.22355897564328
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 = 7.80375
  ghost atom cutoff = 7.80375
  binsize = 3.901875, bins = 8 8 8
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.80375
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   49000    -8207.955    -8207.955   -8280.1863   -8280.1863     279.5427     279.5427    22214.141    22214.141    363.96392    363.96392 
   50000   -8206.0727   -8206.0727   -8278.9395   -8278.9395    282.00207    282.00207    22212.711    22212.711    1056.8558    1056.8558 
Loop time of 13.5071 on 1 procs for 1000 steps with 2000 atoms

Performance: 6.397 ns/day, 3.752 hours/ns, 74.035 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    | 13.307     | 13.307     | 13.307     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041126   | 0.041126   | 0.041126   |   0.0 |  0.30
Output  | 5.5891e-05 | 5.5891e-05 | 5.5891e-05 |   0.0 |  0.00
Modify  | 0.13818    | 0.13818    | 0.13818    |   0.0 |  1.02
Other   |            | 0.02032    |            |       |  0.15

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5506.00 ave        5506 max        5506 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:      351238.0 ave      351238 max      351238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 351238
Ave neighs/atom = 175.61900
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
22229.2909754062

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0