# 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 3.5213917568326*${_u_distance}
variable latticeconst_converted equal 3.5213917568326*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.5213917568326
Lattice spacing in x,y,z = 3.5213918 3.5213918 3.5213918
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 (35.213918 35.213918 35.213918)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213918 35.213918 35.213918)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KavousiNovakBaskes_2019_NiTi__MO_050461957184_001
pair_coeff * * Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43665.9617288553    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9617288553/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9617288553/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9617288553/(1*1*${_u_distance})
variable      V0_metal equal 43665.9617288553/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9617288553*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9617288553 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_050461957184_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17658.806   -17658.806       -17800       -17800       273.15       273.15    43665.962    43665.962    3453.7446    3453.7446 
    1000   -17507.736   -17507.736   -17661.305   -17661.305    297.08844    297.08844      44155.5      44155.5   -2562.5568   -2562.5568 
Loop time of 419.144 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.206 ns/day, 116.429 hours/ns, 2.386 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 418.19     | 418.19     | 418.19     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15282    | 0.15282    | 0.15282    |   0.0 |  0.04
Output  | 0.00022259 | 0.00022259 | 0.00022259 |   0.0 |  0.00
Modify  | 0.70094    | 0.70094    | 0.70094    |   0.0 |  0.17
Other   |            | 0.1006     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 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:      536000.0 ave      536000 max      536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134.00000
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17507.736   -17507.736   -17661.305   -17661.305    297.08844    297.08844      44155.5      44155.5   -2562.5568   -2562.5568 
    2000   -17517.399   -17517.399    -17655.32    -17655.32    266.81751    266.81751    44102.235    44102.235   -122.03933   -122.03933 
Loop time of 385.476 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.224 ns/day, 107.077 hours/ns, 2.594 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    | 384.59     | 384.59     | 384.59     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14958    | 0.14958    | 0.14958    |   0.0 |  0.04
Output  | 0.00021142 | 0.00021142 | 0.00021142 |   0.0 |  0.00
Modify  | 0.63905    | 0.63905    | 0.63905    |   0.0 |  0.17
Other   |            | 0.09771    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6130.00 ave        6130 max        6130 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:      540984.0 ave      540984 max      540984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540984
Ave neighs/atom = 135.24600
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17517.399   -17517.399    -17655.32    -17655.32    266.81751    266.81751    44102.235    44102.235   -122.03933   -122.03933 
    3000   -17515.825   -17515.825   -17657.131   -17657.131    273.36637    273.36637    44085.258    44085.258    597.22965    597.22965 
Loop time of 400.905 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.216 ns/day, 111.362 hours/ns, 2.494 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 399.97     | 399.97     | 399.97     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15597    | 0.15597    | 0.15597    |   0.0 |  0.04
Output  | 0.00021482 | 0.00021482 | 0.00021482 |   0.0 |  0.00
Modify  | 0.68157    | 0.68157    | 0.68157    |   0.0 |  0.17
Other   |            | 0.1003     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6138.00 ave        6138 max        6138 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:      541120.0 ave      541120 max      541120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541120
Ave neighs/atom = 135.28000
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17515.825   -17515.825   -17657.131   -17657.131    273.36637    273.36637    44085.258    44085.258    597.22965    597.22965 
    4000    -17514.39    -17514.39   -17649.917   -17649.917    262.18488    262.18488    44101.781    44101.781    512.90725    512.90725 
Loop time of 409.529 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.211 ns/day, 113.758 hours/ns, 2.442 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    | 408.56     | 408.56     | 408.56     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1613     | 0.1613     | 0.1613     |   0.0 |  0.04
Output  | 0.00021508 | 0.00021508 | 0.00021508 |   0.0 |  0.00
Modify  | 0.70844    | 0.70844    | 0.70844    |   0.0 |  0.17
Other   |            | 0.09931    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6158.00 ave        6158 max        6158 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:      541238.0 ave      541238 max      541238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541238
Ave neighs/atom = 135.30950
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -17514.39    -17514.39   -17649.917   -17649.917    262.18488    262.18488    44101.781    44101.781    512.90725    512.90725 
    5000   -17518.335   -17518.335    -17658.45    -17658.45    271.06282    271.06282    44095.581    44095.581    14.639821    14.639821 
Loop time of 414.484 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.208 ns/day, 115.134 hours/ns, 2.413 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    | 413.5      | 413.5      | 413.5      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1613     | 0.1613     | 0.1613     |   0.0 |  0.04
Output  | 0.00018251 | 0.00018251 | 0.00018251 |   0.0 |  0.00
Modify  | 0.72168    | 0.72168    | 0.72168    |   0.0 |  0.17
Other   |            | 0.1003     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6148.00 ave        6148 max        6148 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:      541350.0 ave      541350 max      541350 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541350
Ave neighs/atom = 135.33750
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 = 273.777260383743, Press = -405.229351725433
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17518.335   -17518.335    -17658.45    -17658.45    271.06282    271.06282    44095.581    44095.581    14.639821    14.639821 
    6000    -17513.51    -17513.51   -17656.112   -17656.112    275.87311    275.87311    44064.576    44064.576    1597.0595    1597.0595 
Loop time of 427.795 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.202 ns/day, 118.832 hours/ns, 2.338 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    | 426.75     | 426.75     | 426.75     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16527    | 0.16527    | 0.16527    |   0.0 |  0.04
Output  | 0.00017876 | 0.00017876 | 0.00017876 |   0.0 |  0.00
Modify  | 0.78077    | 0.78077    | 0.78077    |   0.0 |  0.18
Other   |            | 0.1029     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6120.00 ave        6120 max        6120 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:      541346.0 ave      541346 max      541346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541346
Ave neighs/atom = 135.33650
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 = 272.924697183053, Press = 13.2554142739471
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -17513.51    -17513.51   -17656.112   -17656.112    275.87311    275.87311    44064.576    44064.576    1597.0595    1597.0595 
    7000   -17518.954   -17518.954   -17656.028   -17656.028    265.17993    265.17993    44159.839    44159.839   -2552.7116   -2552.7116 
Loop time of 386.926 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.223 ns/day, 107.479 hours/ns, 2.584 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    | 386.01     | 386.01     | 386.01     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1527     | 0.1527     | 0.1527     |   0.0 |  0.04
Output  | 0.00017965 | 0.00017965 | 0.00017965 |   0.0 |  0.00
Modify  | 0.66623    | 0.66623    | 0.66623    |   0.0 |  0.17
Other   |            | 0.09446    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6190.00 ave        6190 max        6190 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:      541314.0 ave      541314 max      541314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541314
Ave neighs/atom = 135.32850
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 = 273.100307762919, Press = 2.41994705873129
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17518.954   -17518.954   -17656.028   -17656.028    265.17993    265.17993    44159.839    44159.839   -2552.7116   -2552.7116 
    8000   -17516.144   -17516.144   -17658.096   -17658.096    274.61566    274.61566    44107.123    44107.123   -361.90661   -361.90661 
Loop time of 395.158 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.219 ns/day, 109.766 hours/ns, 2.531 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    | 394.22     | 394.22     | 394.22     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1527     | 0.1527     | 0.1527     |   0.0 |  0.04
Output  | 0.00017917 | 0.00017917 | 0.00017917 |   0.0 |  0.00
Modify  | 0.68692    | 0.68692    | 0.68692    |   0.0 |  0.17
Other   |            | 0.09668    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6096.00 ave        6096 max        6096 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:      540974.0 ave      540974 max      540974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540974
Ave neighs/atom = 135.24350
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 = 272.96785630228, Press = -22.7866381352249
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17516.144   -17516.144   -17658.096   -17658.096    274.61566    274.61566    44107.123    44107.123   -361.90661   -361.90661 
    9000   -17516.562   -17516.562   -17660.624   -17660.624    278.69753    278.69753    44084.349    44084.349    457.71885    457.71885 
Loop time of 435.531 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.198 ns/day, 120.981 hours/ns, 2.296 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    | 434.45     | 434.45     | 434.45     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16848    | 0.16848    | 0.16848    |   0.0 |  0.04
Output  | 0.00017796 | 0.00017796 | 0.00017796 |   0.0 |  0.00
Modify  | 0.80462    | 0.80462    | 0.80462    |   0.0 |  0.18
Other   |            | 0.1065     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6211.00 ave        6211 max        6211 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:      541152.0 ave      541152 max      541152 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541152
Ave neighs/atom = 135.28800
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 = 272.808405175002, Press = -3.65747683943307
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17516.562   -17516.562   -17660.624   -17660.624    278.69753    278.69753    44084.349    44084.349    457.71885    457.71885 
   10000   -17517.843   -17517.843    -17657.25    -17657.25      269.694      269.694    44113.472    44113.472   -609.73239   -609.73239 
Loop time of 447.649 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.193 ns/day, 124.347 hours/ns, 2.234 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 446.52     | 446.52     | 446.52     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17351    | 0.17351    | 0.17351    |   0.0 |  0.04
Output  | 0.00027802 | 0.00027802 | 0.00027802 |   0.0 |  0.00
Modify  | 0.84854    | 0.84854    | 0.84854    |   0.0 |  0.19
Other   |            | 0.11       |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6132.00 ave        6132 max        6132 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:      541238.0 ave      541238 max      541238 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541238
Ave neighs/atom = 135.30950
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 = 272.940596464716, Press = -0.690574290280567
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17517.843   -17517.843    -17657.25    -17657.25      269.694      269.694    44113.472    44113.472   -609.73239   -609.73239 
   11000   -17510.428   -17510.428   -17652.724   -17652.724    275.28011    275.28011    44129.511    44129.511   -714.92882   -714.92882 
Loop time of 448.059 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.193 ns/day, 124.461 hours/ns, 2.232 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 446.93     | 446.93     | 446.93     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17363    | 0.17363    | 0.17363    |   0.0 |  0.04
Output  | 0.00023078 | 0.00023078 | 0.00023078 |   0.0 |  0.00
Modify  | 0.84145    | 0.84145    | 0.84145    |   0.0 |  0.19
Other   |            | 0.1086     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6252.00 ave        6252 max        6252 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:      541188.0 ave      541188 max      541188 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541188
Ave neighs/atom = 135.29700
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 = 273.060596168168, Press = -8.68386261035459
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17510.428   -17510.428   -17652.724   -17652.724    275.28011    275.28011    44129.511    44129.511   -714.92882   -714.92882 
   12000   -17516.472   -17516.472   -17657.599   -17657.599    273.01886    273.01886     44012.59     44012.59    3595.1627    3595.1627 
Loop time of 448.665 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.193 ns/day, 124.629 hours/ns, 2.229 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 447.54     | 447.54     | 447.54     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17055    | 0.17055    | 0.17055    |   0.0 |  0.04
Output  | 0.00023531 | 0.00023531 | 0.00023531 |   0.0 |  0.00
Modify  | 0.84801    | 0.84801    | 0.84801    |   0.0 |  0.19
Other   |            | 0.1093     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6072.00 ave        6072 max        6072 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:      541008.0 ave      541008 max      541008 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541008
Ave neighs/atom = 135.25200
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 = 273.283725617479, Press = -3.01015713032844
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17516.472   -17516.472   -17657.599   -17657.599    273.01886    273.01886     44012.59     44012.59    3595.1627    3595.1627 
   13000   -17515.547   -17515.547    -17655.96    -17655.96    271.63894    271.63894    44115.078    44115.078   -555.02299   -555.02299 
Loop time of 431.782 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.200 ns/day, 119.939 hours/ns, 2.316 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 430.7      | 430.7      | 430.7      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16886    | 0.16886    | 0.16886    |   0.0 |  0.04
Output  | 0.00017902 | 0.00017902 | 0.00017902 |   0.0 |  0.00
Modify  | 0.80282    | 0.80282    | 0.80282    |   0.0 |  0.19
Other   |            | 0.1074     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6200.00 ave        6200 max        6200 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:      541532.0 ave      541532 max      541532 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541532
Ave neighs/atom = 135.38300
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 = 273.278062086043, Press = 3.91655606483505
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17515.547   -17515.547    -17655.96    -17655.96    271.63894    271.63894    44115.078    44115.078   -555.02299   -555.02299 
   14000   -17517.866   -17517.866   -17658.589   -17658.589    272.23712    272.23712    44121.051    44121.051   -1095.9636   -1095.9636 
Loop time of 403.922 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.214 ns/day, 112.200 hours/ns, 2.476 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 402.94     | 402.94     | 402.94     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15845    | 0.15845    | 0.15845    |   0.0 |  0.04
Output  | 0.00017845 | 0.00017845 | 0.00017845 |   0.0 |  0.00
Modify  | 0.71785    | 0.71785    | 0.71785    |   0.0 |  0.18
Other   |            | 0.1019     |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6150.00 ave        6150 max        6150 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:      541110.0 ave      541110 max      541110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541110
Ave neighs/atom = 135.27750
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 = 273.215210195882, Press = -5.16181016817378
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17517.866   -17517.866   -17658.589   -17658.589    272.23712    272.23712    44121.051    44121.051   -1095.9636   -1095.9636 
   15000   -17514.606   -17514.606   -17656.944   -17656.944     275.3611     275.3611     44069.54     44069.54    1290.2406    1290.2406 
Loop time of 408.738 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.211 ns/day, 113.538 hours/ns, 2.447 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 407.75     | 407.75     | 407.75     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16059    | 0.16059    | 0.16059    |   0.0 |  0.04
Output  | 0.00021833 | 0.00021833 | 0.00021833 |   0.0 |  0.00
Modify  | 0.72681    | 0.72681    | 0.72681    |   0.0 |  0.18
Other   |            | 0.09917    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6169.00 ave        6169 max        6169 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:      541070.0 ave      541070 max      541070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541070
Ave neighs/atom = 135.26750
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 = 273.324496475813, Press = -2.15452998679687
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17514.606   -17514.606   -17656.944   -17656.944     275.3611     275.3611     44069.54     44069.54    1290.2406    1290.2406 
   16000   -17519.663   -17519.663   -17656.942   -17656.942    265.57555    265.57555    44103.295    44103.295   -229.46626   -229.46626 
Loop time of 386.837 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.223 ns/day, 107.455 hours/ns, 2.585 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    | 385.92     | 385.92     | 385.92     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15243    | 0.15243    | 0.15243    |   0.0 |  0.04
Output  | 0.00017964 | 0.00017964 | 0.00017964 |   0.0 |  0.00
Modify  | 0.66703    | 0.66703    | 0.66703    |   0.0 |  0.17
Other   |            | 0.09421    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6170.00 ave        6170 max        6170 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:      541384.0 ave      541384 max      541384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541384
Ave neighs/atom = 135.34600
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 = 273.35464677567, Press = 1.11887809584041
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17519.663   -17519.663   -17656.942   -17656.942    265.57555    265.57555    44103.295    44103.295   -229.46626   -229.46626 
   17000   -17511.955   -17511.955   -17655.712   -17655.712    278.10768    278.10768    44117.331    44117.331   -541.25797   -541.25797 
Loop time of 386.637 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.223 ns/day, 107.399 hours/ns, 2.586 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    | 385.72     | 385.72     | 385.72     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15376    | 0.15376    | 0.15376    |   0.0 |  0.04
Output  | 0.00023508 | 0.00023508 | 0.00023508 |   0.0 |  0.00
Modify  | 0.66709    | 0.66709    | 0.66709    |   0.0 |  0.17
Other   |            | 0.09418    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6204.00 ave        6204 max        6204 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:      541108.0 ave      541108 max      541108 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541108
Ave neighs/atom = 135.27700
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 = 273.388272376112, Press = -2.22552857490449
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17511.955   -17511.955   -17655.712   -17655.712    278.10768    278.10768    44117.331    44117.331   -541.25797   -541.25797 
   18000   -17516.415   -17516.415   -17656.602   -17656.602    271.20156    271.20156    44084.916    44084.916    614.12096    614.12096 
Loop time of 385.727 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.224 ns/day, 107.146 hours/ns, 2.593 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    | 384.82     | 384.82     | 384.82     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1528     | 0.1528     | 0.1528     |   0.0 |  0.04
Output  | 0.00021772 | 0.00021772 | 0.00021772 |   0.0 |  0.00
Modify  | 0.66317    | 0.66317    | 0.66317    |   0.0 |  0.17
Other   |            | 0.09473    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6158.00 ave        6158 max        6158 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:      541120.0 ave      541120 max      541120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541120
Ave neighs/atom = 135.28000
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 = 273.412934197792, Press = -1.81327693210879
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17516.415   -17516.415   -17656.602   -17656.602    271.20156    271.20156    44084.916    44084.916    614.12096    614.12096 
   19000   -17511.844   -17511.844    -17656.47    -17656.47    279.78913    279.78913    44114.423    44114.423   -430.78183   -430.78183 
Loop time of 386.084 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.224 ns/day, 107.246 hours/ns, 2.590 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 385.17     | 385.17     | 385.17     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15276    | 0.15276    | 0.15276    |   0.0 |  0.04
Output  | 0.00018103 | 0.00018103 | 0.00018103 |   0.0 |  0.00
Modify  | 0.66349    | 0.66349    | 0.66349    |   0.0 |  0.17
Other   |            | 0.095      |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6187.00 ave        6187 max        6187 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:      541268.0 ave      541268 max      541268 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541268
Ave neighs/atom = 135.31700
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 = 273.542956003113, Press = -0.489611807400207
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17511.844   -17511.844    -17656.47    -17656.47    279.78913    279.78913    44114.423    44114.423   -430.78183   -430.78183 
   20000   -17513.892   -17513.892   -17655.862   -17655.862    274.65007    274.65007    44121.867    44121.867   -760.94492   -760.94492 
Loop time of 386.766 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.223 ns/day, 107.435 hours/ns, 2.586 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    | 385.85     | 385.85     | 385.85     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15276    | 0.15276    | 0.15276    |   0.0 |  0.04
Output  | 0.00017817 | 0.00017817 | 0.00017817 |   0.0 |  0.00
Modify  | 0.66602    | 0.66602    | 0.66602    |   0.0 |  0.17
Other   |            | 0.09463    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6179.00 ave        6179 max        6179 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:      541190.0 ave      541190 max      541190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541190
Ave neighs/atom = 135.29750
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 = 273.522520089993, Press = -3.00914343531602
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -17513.892   -17513.892   -17655.862   -17655.862    274.65007    274.65007    44121.867    44121.867   -760.94492   -760.94492 
   21000   -17521.171   -17521.171   -17660.378   -17660.378    269.30658    269.30658    44042.376    44042.376    2024.6233    2024.6233 
Loop time of 386.215 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.224 ns/day, 107.282 hours/ns, 2.589 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    | 385.31     | 385.31     | 385.31     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14972    | 0.14972    | 0.14972    |   0.0 |  0.04
Output  | 0.00017555 | 0.00017555 | 0.00017555 |   0.0 |  0.00
Modify  | 0.66137    | 0.66137    | 0.66137    |   0.0 |  0.17
Other   |            | 0.09475    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6204.00 ave        6204 max        6204 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:      541274.0 ave      541274 max      541274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541274
Ave neighs/atom = 135.31850
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 = 273.429227104494, Press = -2.02830154120597
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17521.171   -17521.171   -17660.378   -17660.378    269.30658    269.30658    44042.376    44042.376    2024.6233    2024.6233 
   22000   -17515.575   -17515.575   -17654.865   -17654.865    269.46525    269.46525    44097.919    44097.919     317.7633     317.7633 
Loop time of 434.96 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.199 ns/day, 120.822 hours/ns, 2.299 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 433.88     | 433.88     | 433.88     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16663    | 0.16663    | 0.16663    |   0.0 |  0.04
Output  | 0.0001759  | 0.0001759  | 0.0001759  |   0.0 |  0.00
Modify  | 0.80651    | 0.80651    | 0.80651    |   0.0 |  0.19
Other   |            | 0.1068     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6231.00 ave        6231 max        6231 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:      541428.0 ave      541428 max      541428 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541428
Ave neighs/atom = 135.35700
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 = 273.364276092877, Press = 1.94697945822169
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17515.575   -17515.575   -17654.865   -17654.865    269.46525    269.46525    44097.919    44097.919     317.7633     317.7633 
   23000   -17517.447   -17517.447    -17658.31    -17658.31     272.5091     272.5091    44138.896    44138.896   -1757.0525   -1757.0525 
Loop time of 445.17 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.194 ns/day, 123.658 hours/ns, 2.246 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    | 444.06     | 444.06     | 444.06     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16929    | 0.16929    | 0.16929    |   0.0 |  0.04
Output  | 0.00017807 | 0.00017807 | 0.00017807 |   0.0 |  0.00
Modify  | 0.83051    | 0.83051    | 0.83051    |   0.0 |  0.19
Other   |            | 0.1078     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6163.00 ave        6163 max        6163 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:      541248.0 ave      541248 max      541248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541248
Ave neighs/atom = 135.31200
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 = 273.246285549799, Press = -2.02410549546077
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17517.447   -17517.447    -17658.31    -17658.31     272.5091     272.5091    44138.896    44138.896   -1757.0525   -1757.0525 
   24000   -17518.955   -17518.955   -17659.606   -17659.606    272.09876    272.09876    44079.885    44079.885    530.86876    530.86876 
Loop time of 447.931 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.193 ns/day, 124.425 hours/ns, 2.232 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 446.82     | 446.82     | 446.82     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17061    | 0.17061    | 0.17061    |   0.0 |  0.04
Output  | 0.00017943 | 0.00017943 | 0.00017943 |   0.0 |  0.00
Modify  | 0.83688    | 0.83688    | 0.83688    |   0.0 |  0.19
Other   |            | 0.108      |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6163.00 ave        6163 max        6163 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:      541042.0 ave      541042 max      541042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541042
Ave neighs/atom = 135.26050
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 = 273.240775070314, Press = -1.92066486783062
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17518.955   -17518.955   -17659.606   -17659.606    272.09876    272.09876    44079.885    44079.885    530.86876    530.86876 
   25000   -17514.128   -17514.128   -17656.401   -17656.401    275.23677    275.23677    44092.891    44092.891    399.86766    399.86766 
Loop time of 447.902 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.193 ns/day, 124.417 hours/ns, 2.233 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 446.78     | 446.78     | 446.78     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17194    | 0.17194    | 0.17194    |   0.0 |  0.04
Output  | 0.00023059 | 0.00023059 | 0.00023059 |   0.0 |  0.00
Modify  | 0.83927    | 0.83927    | 0.83927    |   0.0 |  0.19
Other   |            | 0.1098     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6172.00 ave        6172 max        6172 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:      541356.0 ave      541356 max      541356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541356
Ave neighs/atom = 135.33900
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 = 273.281595723022, Press = -0.593459015286005
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17514.128   -17514.128   -17656.401   -17656.401    275.23677    275.23677    44092.891    44092.891    399.86766    399.86766 
   26000   -17516.749   -17516.749   -17657.685   -17657.685    272.65161    272.65161    44113.608    44113.608     -582.035     -582.035 
Loop time of 447.781 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.193 ns/day, 124.383 hours/ns, 2.233 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 446.65     | 446.65     | 446.65     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17088    | 0.17088    | 0.17088    |   0.0 |  0.04
Output  | 0.00025073 | 0.00025073 | 0.00025073 |   0.0 |  0.00
Modify  | 0.85039    | 0.85039    | 0.85039    |   0.0 |  0.19
Other   |            | 0.1095     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6171.00 ave        6171 max        6171 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:      541336.0 ave      541336 max      541336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541336
Ave neighs/atom = 135.33400
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 = 273.329765749197, Press = -0.84456282247207
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -17516.749   -17516.749   -17657.685   -17657.685    272.65161    272.65161    44113.608    44113.608     -582.035     -582.035 
   27000   -17516.114   -17516.114   -17656.884   -17656.884    272.32911    272.32911    44091.705    44091.705    426.33399    426.33399 
Loop time of 419.479 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.206 ns/day, 116.522 hours/ns, 2.384 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 418.46     | 418.46     | 418.46     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15913    | 0.15913    | 0.15913    |   0.0 |  0.04
Output  | 0.0001775  | 0.0001775  | 0.0001775  |   0.0 |  0.00
Modify  | 0.76097    | 0.76097    | 0.76097    |   0.0 |  0.18
Other   |            | 0.1028     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6121.00 ave        6121 max        6121 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:      541186.0 ave      541186 max      541186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541186
Ave neighs/atom = 135.29650
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 = 273.331214108425, Press = -1.93452443453462
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -17516.114   -17516.114   -17656.884   -17656.884    272.32911    272.32911    44091.705    44091.705    426.33399    426.33399 
   28000   -17519.548   -17519.548   -17657.579   -17657.579    267.02986    267.02986    44061.288    44061.288    1455.6941    1455.6941 
Loop time of 433.768 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.199 ns/day, 120.491 hours/ns, 2.305 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 432.7      | 432.7      | 432.7      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16598    | 0.16598    | 0.16598    |   0.0 |  0.04
Output  | 0.00017587 | 0.00017587 | 0.00017587 |   0.0 |  0.00
Modify  | 0.7957     | 0.7957     | 0.7957     |   0.0 |  0.18
Other   |            | 0.1066     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6169.00 ave        6169 max        6169 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:      541296.0 ave      541296 max      541296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541296
Ave neighs/atom = 135.32400
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 = 273.249621270171, Press = 1.16527898628958
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -17519.548   -17519.548   -17657.579   -17657.579    267.02986    267.02986    44061.288    44061.288    1455.6941    1455.6941 
   29000   -17514.992   -17514.992   -17656.236   -17656.236    273.24665    273.24665      44161.8      44161.8   -2429.5088   -2429.5088 
Loop time of 414.992 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.208 ns/day, 115.275 hours/ns, 2.410 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 413.99     | 413.99     | 413.99     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15801    | 0.15801    | 0.15801    |   0.0 |  0.04
Output  | 0.00017653 | 0.00017653 | 0.00017653 |   0.0 |  0.00
Modify  | 0.74074    | 0.74074    | 0.74074    |   0.0 |  0.18
Other   |            | 0.1024     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6116.00 ave        6116 max        6116 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:      541374.0 ave      541374 max      541374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541374
Ave neighs/atom = 135.34350
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 = 273.236480969557, Press = -0.391134120405417
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -17514.992   -17514.992   -17656.236   -17656.236    273.24665    273.24665      44161.8      44161.8   -2429.5088   -2429.5088 
   30000   -17515.492   -17515.492   -17657.086   -17657.086    273.92267    273.92267    44082.126    44082.126    734.32594    734.32594 
Loop time of 384.738 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.225 ns/day, 106.872 hours/ns, 2.599 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 383.83     | 383.83     | 383.83     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14724    | 0.14724    | 0.14724    |   0.0 |  0.04
Output  | 0.00017599 | 0.00017599 | 0.00017599 |   0.0 |  0.00
Modify  | 0.66289    | 0.66289    | 0.66289    |   0.0 |  0.17
Other   |            | 0.09878    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6180.00 ave        6180 max        6180 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:      540870.0 ave      540870 max      540870 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540870
Ave neighs/atom = 135.21750
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 = 273.270158551, Press = -2.69971842932711
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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -17515.492   -17515.492   -17657.086   -17657.086    273.92267    273.92267    44082.126    44082.126    734.32594    734.32594 
   31000   -17515.389   -17515.389   -17657.433   -17657.433    274.79447    274.79447    44076.978    44076.978    1025.8878    1025.8878 
Loop time of 385.204 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.224 ns/day, 107.001 hours/ns, 2.596 timesteps/s
100.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 384.29     | 384.29     | 384.29     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14714    | 0.14714    | 0.14714    |   0.0 |  0.04
Output  | 0.0001759  | 0.0001759  | 0.0001759  |   0.0 |  0.00
Modify  | 0.66287    | 0.66287    | 0.66287    |   0.0 |  0.17
Other   |            | 0.09924    |            |       |  0.03

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6165.00 ave        6165 max        6165 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:      541360.0 ave      541360 max      541360 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541360
Ave neighs/atom = 135.34000
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
44099.9176672485

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0