# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.049999997019768*${_u_distance}
variable latticeconst_converted equal 4.049999997019768*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04999999701977
Lattice spacing in x,y,z = 4.0500000 4.0500000 4.0500000
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 (40.500000 40.500000 40.500000)
  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 (40.500000 40.500000 40.500000)
  create_atoms CPU = 0.003 seconds

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al

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

kim interactions Al
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_RoyDuttaChakraborti_2021_AlLi__MO_971738391444_000
pair_coeff * * Al
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66430.1248533504    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1248533504/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1248533504/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.1248533504/(1*1*${_u_distance})
variable      V0_metal equal 66430.1248533504/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.1248533504*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.1248533504 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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_971738391444_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
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13260.467   -13260.467       -13412       -13412       293.15       293.15    66430.125    66430.125    2436.4589    2436.4589 
    1000   -13096.374   -13096.374   -13241.419   -13241.419    280.59951    280.59951    67007.054    67007.054    931.87096    931.87096 
Loop time of 415.223 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.208 ns/day, 115.340 hours/ns, 2.408 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    | 414.28     | 414.28     | 414.28     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15089    | 0.15089    | 0.15089    |   0.0 |  0.04
Output  | 0.00022044 | 0.00022044 | 0.00022044 |   0.0 |  0.00
Modify  | 0.69608    | 0.69608    | 0.69608    |   0.0 |  0.17
Other   |            | 0.09767    |            |       |  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:      312000.0 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78.000000
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13096.374   -13096.374   -13241.419   -13241.419    280.59951    280.59951    67007.054    67007.054    931.87096    931.87096 
    2000   -13109.277   -13109.277   -13256.922   -13256.922    285.62798    285.62798    67062.628    67062.628   -96.072673   -96.072673 
Loop time of 454.002 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.190 ns/day, 126.112 hours/ns, 2.203 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    | 453        | 453        | 453        |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15727    | 0.15727    | 0.15727    |   0.0 |  0.03
Output  | 0.00025785 | 0.00025785 | 0.00025785 |   0.0 |  0.00
Modify  | 0.74832    | 0.74832    | 0.74832    |   0.0 |  0.16
Other   |            | 0.1011     |            |       |  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:      324370.0 ave      324370 max      324370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324370
Ave neighs/atom = 81.092500
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13109.277   -13109.277   -13256.922   -13256.922    285.62798    285.62798    67062.628    67062.628   -96.072673   -96.072673 
    3000   -13101.641   -13101.641   -13249.823   -13249.823    286.66709    286.66709    67116.477    67116.477   -499.25927   -499.25927 
Loop time of 414.018 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.209 ns/day, 115.005 hours/ns, 2.415 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    | 413.14     | 413.14     | 413.14     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14317    | 0.14317    | 0.14317    |   0.0 |  0.03
Output  | 0.00021715 | 0.00021715 | 0.00021715 |   0.0 |  0.00
Modify  | 0.63959    | 0.63959    | 0.63959    |   0.0 |  0.15
Other   |            | 0.09322    |            |       |  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:      323820.0 ave      323820 max      323820 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323820
Ave neighs/atom = 80.955000
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13101.641   -13101.641   -13249.823   -13249.823    286.66709    286.66709    67116.477    67116.477   -499.25927   -499.25927 
    4000   -13107.003   -13107.003   -13260.731   -13260.731    297.39801    297.39801    67095.141    67095.141   -453.63849   -453.63849 
Loop time of 413.902 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.209 ns/day, 114.973 hours/ns, 2.416 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    | 413.02     | 413.02     | 413.02     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14355    | 0.14355    | 0.14355    |   0.0 |  0.03
Output  | 0.00021723 | 0.00021723 | 0.00021723 |   0.0 |  0.00
Modify  | 0.64092    | 0.64092    | 0.64092    |   0.0 |  0.15
Other   |            | 0.09289    |            |       |  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:      323908.0 ave      323908 max      323908 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323908
Ave neighs/atom = 80.977000
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13107.003   -13107.003   -13260.731   -13260.731    297.39801    297.39801    67095.141    67095.141   -453.63849   -453.63849 
    5000   -13101.944   -13101.944    -13255.75    -13255.75    297.54719    297.54719    67072.881    67072.881   -107.50179   -107.50179 
Loop time of 414.743 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.208 ns/day, 115.206 hours/ns, 2.411 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    | 413.86     | 413.86     | 413.86     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14403    | 0.14403    | 0.14403    |   0.0 |  0.03
Output  | 0.00017741 | 0.00017741 | 0.00017741 |   0.0 |  0.00
Modify  | 0.64275    | 0.64275    | 0.64275    |   0.0 |  0.15
Other   |            | 0.09316    |            |       |  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:      323806.0 ave      323806 max      323806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323806
Ave neighs/atom = 80.951500
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 = 295.788121092899, Press = 574.263367779048
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13101.944   -13101.944    -13255.75    -13255.75    297.54719    297.54719    67072.881    67072.881   -107.50179   -107.50179 
    6000   -13106.662   -13106.662   -13255.685   -13255.685    288.29568    288.29568    66954.874    66954.874    1168.0138    1168.0138 
Loop time of 417.355 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.207 ns/day, 115.932 hours/ns, 2.396 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    | 416.45     | 416.45     | 416.45     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14485    | 0.14485    | 0.14485    |   0.0 |  0.03
Output  | 0.00019475 | 0.00019475 | 0.00019475 |   0.0 |  0.00
Modify  | 0.66593    | 0.66593    | 0.66593    |   0.0 |  0.16
Other   |            | 0.09327    |            |       |  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:      323944.0 ave      323944 max      323944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323944
Ave neighs/atom = 80.986000
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 = 292.738071543958, Press = 62.2893460204137
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13106.662   -13106.662   -13255.685   -13255.685    288.29568    288.29568    66954.874    66954.874    1168.0138    1168.0138 
    7000   -13104.836   -13104.836   -13255.993   -13255.993    292.42356    292.42356    66935.669    66935.669    1371.4885    1371.4885 
Loop time of 471.471 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.183 ns/day, 130.964 hours/ns, 2.121 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    | 470.39     | 470.39     | 470.39     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15952    | 0.15952    | 0.15952    |   0.0 |  0.03
Output  | 0.00017813 | 0.00017813 | 0.00017813 |   0.0 |  0.00
Modify  | 0.81448    | 0.81448    | 0.81448    |   0.0 |  0.17
Other   |            | 0.1044     |            |       |  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:      324488.0 ave      324488 max      324488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324488
Ave neighs/atom = 81.122000
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 = 293.361476997285, Press = 10.0712195375135
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13104.836   -13104.836   -13255.993   -13255.993    292.42356    292.42356    66935.669    66935.669    1371.4885    1371.4885 
    8000   -13102.726   -13102.726   -13250.604   -13250.604    286.07915    286.07915    67039.953    67039.953    290.22246    290.22246 
Loop time of 461.632 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.187 ns/day, 128.231 hours/ns, 2.166 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    | 460.57     | 460.57     | 460.57     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15879    | 0.15879    | 0.15879    |   0.0 |  0.03
Output  | 0.00022593 | 0.00022593 | 0.00022593 |   0.0 |  0.00
Modify  | 0.79453    | 0.79453    | 0.79453    |   0.0 |  0.17
Other   |            | 0.1038     |            |       |  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:      324306.0 ave      324306 max      324306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324306
Ave neighs/atom = 81.076500
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 = 293.010496559674, Press = 5.5020165509876
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13102.726   -13102.726   -13250.604   -13250.604    286.07915    286.07915    67039.953    67039.953    290.22246    290.22246 
    9000   -13103.308   -13103.308   -13256.641   -13256.641    296.63207    296.63207    67066.196    67066.196    -25.77449    -25.77449 
Loop time of 464.518 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.186 ns/day, 129.033 hours/ns, 2.153 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    | 463.46     | 463.46     | 463.46     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15805    | 0.15805    | 0.15805    |   0.0 |  0.03
Output  | 0.00018021 | 0.00018021 | 0.00018021 |   0.0 |  0.00
Modify  | 0.79529    | 0.79529    | 0.79529    |   0.0 |  0.17
Other   |            | 0.104      |            |       |  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:      324150.0 ave      324150 max      324150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324150
Ave neighs/atom = 81.037500
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 = 292.954995450834, Press = 3.73844457891098
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13103.308   -13103.308   -13256.641   -13256.641    296.63207    296.63207    67066.196    67066.196    -25.77449    -25.77449 
   10000   -13103.761   -13103.761   -13255.574   -13255.574    293.69297    293.69297    67107.953    67107.953   -536.61912   -536.61912 
Loop time of 438.181 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.197 ns/day, 121.717 hours/ns, 2.282 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    | 437.2      | 437.2      | 437.2      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15192    | 0.15192    | 0.15192    |   0.0 |  0.03
Output  | 0.00018024 | 0.00018024 | 0.00018024 |   0.0 |  0.00
Modify  | 0.72889    | 0.72889    | 0.72889    |   0.0 |  0.17
Other   |            | 0.09823    |            |       |  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:      323976.0 ave      323976 max      323976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323976
Ave neighs/atom = 80.994000
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 = 292.986223469235, Press = 3.13057830765726
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13103.761   -13103.761   -13255.574   -13255.574    293.69297    293.69297    67107.953    67107.953   -536.61912   -536.61912 
   11000   -13108.216   -13108.216   -13258.267   -13258.267    290.28211    290.28211    67139.484    67139.484   -989.82275   -989.82275 
Loop time of 418.629 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.206 ns/day, 116.286 hours/ns, 2.389 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    | 417.71     | 417.71     | 417.71     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14695    | 0.14695    | 0.14695    |   0.0 |  0.04
Output  | 0.00017884 | 0.00017884 | 0.00017884 |   0.0 |  0.00
Modify  | 0.6813     | 0.6813     | 0.6813     |   0.0 |  0.16
Other   |            | 0.09454    |            |       |  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:      323736.0 ave      323736 max      323736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323736
Ave neighs/atom = 80.934000
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 = 293.308469805365, Press = 6.04908167801709
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13108.216   -13108.216   -13258.267   -13258.267    290.28211    290.28211    67139.484    67139.484   -989.82275   -989.82275 
   12000   -13105.366   -13105.366   -13257.739   -13257.739    294.77567    294.77567    67102.601    67102.601   -486.37888   -486.37888 
Loop time of 459.823 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.188 ns/day, 127.729 hours/ns, 2.175 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    | 458.77     | 458.77     | 458.77     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15799    | 0.15799    | 0.15799    |   0.0 |  0.03
Output  | 0.00022565 | 0.00022565 | 0.00022565 |   0.0 |  0.00
Modify  | 0.78615    | 0.78615    | 0.78615    |   0.0 |  0.17
Other   |            | 0.1043     |            |       |  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:      323666.0 ave      323666 max      323666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323666
Ave neighs/atom = 80.916500
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 = 293.088480277239, Press = 10.3663468072735
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13105.366   -13105.366   -13257.739   -13257.739    294.77567    294.77567    67102.601    67102.601   -486.37888   -486.37888 
   13000   -13107.904   -13107.904    -13258.78    -13258.78    291.88008    291.88008    66996.203    66996.203     658.1713     658.1713 
Loop time of 414.999 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.208 ns/day, 115.277 hours/ns, 2.410 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 414.09     | 414.09     | 414.09     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14754    | 0.14754    | 0.14754    |   0.0 |  0.04
Output  | 0.00018057 | 0.00018057 | 0.00018057 |   0.0 |  0.00
Modify  | 0.6696     | 0.6696     | 0.6696     |   0.0 |  0.16
Other   |            | 0.09526    |            |       |  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:      323752.0 ave      323752 max      323752 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323752
Ave neighs/atom = 80.938000
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 = 293.074197773115, Press = 7.59784184466669
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13107.904   -13107.904    -13258.78    -13258.78    291.88008    291.88008    66996.203    66996.203     658.1713     658.1713 
   14000    -13102.67    -13102.67   -13254.895   -13254.895     294.4903     294.4903     66984.95     66984.95    901.11498    901.11498 
Loop time of 430.328 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.201 ns/day, 119.536 hours/ns, 2.324 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    | 429.37     | 429.37     | 429.37     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1499     | 0.1499     | 0.1499     |   0.0 |  0.03
Output  | 0.00017941 | 0.00017941 | 0.00017941 |   0.0 |  0.00
Modify  | 0.70884    | 0.70884    | 0.70884    |   0.0 |  0.16
Other   |            | 0.09841    |            |       |  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:      324186.0 ave      324186 max      324186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324186
Ave neighs/atom = 81.046500
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 = 292.897996730293, Press = 3.79783198228179
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000    -13102.67    -13102.67   -13254.895   -13254.895     294.4903     294.4903     66984.95     66984.95    901.11498    901.11498 
   15000   -13109.217   -13109.217   -13259.034   -13259.034    289.83152    289.83152     66997.97     66997.97     565.8118     565.8118 
Loop time of 467.374 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.185 ns/day, 129.826 hours/ns, 2.140 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    | 466.32     | 466.32     | 466.32     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15872    | 0.15872    | 0.15872    |   0.0 |  0.03
Output  | 0.00017818 | 0.00017818 | 0.00017818 |   0.0 |  0.00
Modify  | 0.79645    | 0.79645    | 0.79645    |   0.0 |  0.17
Other   |            | 0.1036     |            |       |  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:      324164.0 ave      324164 max      324164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324164
Ave neighs/atom = 81.041000
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 = 292.790095253054, Press = 0.853643242379032
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13109.217   -13109.217   -13259.034   -13259.034    289.83152    289.83152     66997.97     66997.97     565.8118     565.8118 
   16000     -13103.3     -13103.3    -13254.03    -13254.03    291.59714    291.59714    67091.972    67091.972   -285.17686   -285.17686 
Loop time of 423.499 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.204 ns/day, 117.639 hours/ns, 2.361 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    | 422.56     | 422.56     | 422.56     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14681    | 0.14681    | 0.14681    |   0.0 |  0.03
Output  | 0.00022913 | 0.00022913 | 0.00022913 |   0.0 |  0.00
Modify  | 0.69654    | 0.69654    | 0.69654    |   0.0 |  0.16
Other   |            | 0.09926    |            |       |  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:      324162.0 ave      324162 max      324162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324162
Ave neighs/atom = 81.040500
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 = 292.788160323449, Press = 0.236160142358043
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000     -13103.3     -13103.3    -13254.03    -13254.03    291.59714    291.59714    67091.972    67091.972   -285.17686   -285.17686 
   17000    -13100.75    -13100.75   -13255.797   -13255.797    299.94839    299.94839    67140.272    67140.272   -816.85154   -816.85154 
Loop time of 455.482 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.190 ns/day, 126.523 hours/ns, 2.195 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    | 454.45     | 454.45     | 454.45     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1558     | 0.1558     | 0.1558     |   0.0 |  0.03
Output  | 0.00018008 | 0.00018008 | 0.00018008 |   0.0 |  0.00
Modify  | 0.77313    | 0.77313    | 0.77313    |   0.0 |  0.17
Other   |            | 0.1032     |            |       |  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:      323872.0 ave      323872 max      323872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323872
Ave neighs/atom = 80.968000
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 = 292.781840701582, Press = 2.08875250254404
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000    -13100.75    -13100.75   -13255.797   -13255.797    299.94839    299.94839    67140.272    67140.272   -816.85154   -816.85154 
   18000   -13107.867   -13107.867   -13257.945   -13257.945    290.33624    290.33624    67112.184    67112.184   -675.58302   -675.58302 
Loop time of 478.676 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.180 ns/day, 132.966 hours/ns, 2.089 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    | 477.56     | 477.56     | 477.56     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16445    | 0.16445    | 0.16445    |   0.0 |  0.03
Output  | 0.00023117 | 0.00023117 | 0.00023117 |   0.0 |  0.00
Modify  | 0.84439    | 0.84439    | 0.84439    |   0.0 |  0.18
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:        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:      323556.0 ave      323556 max      323556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323556
Ave neighs/atom = 80.889000
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 = 292.900768050859, Press = 3.25540533166186
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13107.867   -13107.867   -13257.945   -13257.945    290.33624    290.33624    67112.184    67112.184   -675.58302   -675.58302 
   19000   -13103.308   -13103.308   -13255.735   -13255.735    294.88179    294.88179    67081.563    67081.563   -217.58097   -217.58097 
Loop time of 456.963 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.189 ns/day, 126.934 hours/ns, 2.188 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    | 455.93     | 455.93     | 455.93     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15675    | 0.15675    | 0.15675    |   0.0 |  0.03
Output  | 0.00022734 | 0.00022734 | 0.00022734 |   0.0 |  0.00
Modify  | 0.7786     | 0.7786     | 0.7786     |   0.0 |  0.17
Other   |            | 0.1009     |            |       |  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:      323740.0 ave      323740 max      323740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323740
Ave neighs/atom = 80.935000
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 = 292.944021218644, Press = 4.65043815139102
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13103.308   -13103.308   -13255.735   -13255.735    294.88179    294.88179    67081.563    67081.563   -217.58097   -217.58097 
   20000   -13108.278   -13108.278   -13259.867   -13259.867    293.25784    293.25784    66969.395    66969.395    883.81618    883.81618 
Loop time of 419.793 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.206 ns/day, 116.609 hours/ns, 2.382 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    | 418.86     | 418.86     | 418.86     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14785    | 0.14785    | 0.14785    |   0.0 |  0.04
Output  | 0.0001801  | 0.0001801  | 0.0001801  |   0.0 |  0.00
Modify  | 0.68528    | 0.68528    | 0.68528    |   0.0 |  0.16
Other   |            | 0.09471    |            |       |  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:      324022.0 ave      324022 max      324022 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324022
Ave neighs/atom = 81.005500
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 = 292.922336195457, Press = 4.80575459121663
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13108.278   -13108.278   -13259.867   -13259.867    293.25784    293.25784    66969.395    66969.395    883.81618    883.81618 
   21000   -13103.867   -13103.867   -13257.238   -13257.238    296.70702    296.70702    66973.481    66973.481    990.81612    990.81612 
Loop time of 419.039 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.206 ns/day, 116.400 hours/ns, 2.386 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    | 418.12     | 418.12     | 418.12     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14575    | 0.14575    | 0.14575    |   0.0 |  0.03
Output  | 0.00018052 | 0.00018052 | 0.00018052 |   0.0 |  0.00
Modify  | 0.67777    | 0.67777    | 0.67777    |   0.0 |  0.16
Other   |            | 0.09593    |            |       |  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:      324334.0 ave      324334 max      324334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324334
Ave neighs/atom = 81.083500
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 = 292.954913559189, Press = 2.2205182235064
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13103.867   -13103.867   -13257.238   -13257.238    296.70702    296.70702    66973.481    66973.481    990.81612    990.81612 
   22000   -13104.851   -13104.851   -13261.118   -13261.118    302.30958    302.30958    67032.204    67032.204    257.12342    257.12342 
Loop time of 414.754 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.208 ns/day, 115.209 hours/ns, 2.411 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    | 413.85     | 413.85     | 413.85     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14577    | 0.14577    | 0.14577    |   0.0 |  0.04
Output  | 0.00018217 | 0.00018217 | 0.00018217 |   0.0 |  0.00
Modify  | 0.66669    | 0.66669    | 0.66669    |   0.0 |  0.16
Other   |            | 0.0949     |            |       |  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:      324206.0 ave      324206 max      324206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324206
Ave neighs/atom = 81.051500
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 = 293.06987876828, Press = 0.999832005676117
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13104.851   -13104.851   -13261.118   -13261.118    302.30958    302.30958    67032.204    67032.204    257.12342    257.12342 
   23000   -13107.444   -13107.444   -13255.715   -13255.715    286.84056    286.84056    67063.569    67063.569   -49.809567   -49.809567 
Loop time of 452.314 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.191 ns/day, 125.643 hours/ns, 2.211 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    | 451.29     | 451.29     | 451.29     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15559    | 0.15559    | 0.15559    |   0.0 |  0.03
Output  | 0.00018874 | 0.00018874 | 0.00018874 |   0.0 |  0.00
Modify  | 0.76811    | 0.76811    | 0.76811    |   0.0 |  0.17
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:        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:      323964.0 ave      323964 max      323964 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323964
Ave neighs/atom = 80.991000
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 = 292.974499814669, Press = 0.955822955352577
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13107.444   -13107.444   -13255.715   -13255.715    286.84056    286.84056    67063.569    67063.569   -49.809567   -49.809567 
   24000   -13104.607   -13104.607   -13255.133   -13255.133    291.20265    291.20265    67108.248    67108.248   -470.14534   -470.14534 
Loop time of 443.924 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.195 ns/day, 123.312 hours/ns, 2.253 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    | 442.93     | 442.93     | 442.93     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.154      | 0.154      | 0.154      |   0.0 |  0.03
Output  | 0.00023864 | 0.00023864 | 0.00023864 |   0.0 |  0.00
Modify  | 0.73976    | 0.73976    | 0.73976    |   0.0 |  0.17
Other   |            | 0.09945    |            |       |  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:      324020.0 ave      324020 max      324020 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324020
Ave neighs/atom = 81.005000
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 = 292.953133331743, Press = 1.00104237764234
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13104.607   -13104.607   -13255.133   -13255.133    291.20265    291.20265    67108.248    67108.248   -470.14534   -470.14534 
   25000   -13106.969   -13106.969   -13258.043   -13258.043    292.26432    292.26432    67187.571    67187.571    -1425.254    -1425.254 
Loop time of 413.729 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.209 ns/day, 114.925 hours/ns, 2.417 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 412.82     | 412.82     | 412.82     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1463     | 0.1463     | 0.1463     |   0.0 |  0.04
Output  | 0.00018424 | 0.00018424 | 0.00018424 |   0.0 |  0.00
Modify  | 0.66753    | 0.66753    | 0.66753    |   0.0 |  0.16
Other   |            | 0.09377    |            |       |  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:      323726.0 ave      323726 max      323726 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323726
Ave neighs/atom = 80.931500
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 = 292.86026077639, Press = 1.89761975202751
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13106.969   -13106.969   -13258.043   -13258.043    292.26432    292.26432    67187.571    67187.571    -1425.254    -1425.254 
   26000   -13101.349   -13101.349   -13256.361   -13256.361    299.88256    299.88256    67127.143    67127.143   -692.14011   -692.14011 
Loop time of 413.52 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.209 ns/day, 114.867 hours/ns, 2.418 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 412.61     | 412.61     | 412.61     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14586    | 0.14586    | 0.14586    |   0.0 |  0.04
Output  | 0.00018179 | 0.00018179 | 0.00018179 |   0.0 |  0.00
Modify  | 0.66506    | 0.66506    | 0.66506    |   0.0 |  0.16
Other   |            | 0.0951     |            |       |  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:      323504.0 ave      323504 max      323504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323504
Ave neighs/atom = 80.876000
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 = 292.872046533083, Press = 3.83129891762864
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13101.349   -13101.349   -13256.361   -13256.361    299.88256    299.88256    67127.143    67127.143   -692.14011   -692.14011 
   27000   -13107.001   -13107.001   -13259.457   -13259.457    294.93535    294.93535    67008.101    67008.101    489.30973    489.30973 
Loop time of 414.348 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.209 ns/day, 115.097 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    | 413.44     | 413.44     | 413.44     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14519    | 0.14519    | 0.14519    |   0.0 |  0.04
Output  | 0.00022683 | 0.00022683 | 0.00022683 |   0.0 |  0.00
Modify  | 0.66447    | 0.66447    | 0.66447    |   0.0 |  0.16
Other   |            | 0.09518    |            |       |  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:      323686.0 ave      323686 max      323686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323686
Ave neighs/atom = 80.921500
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 = 292.912548447543, Press = 2.75206703996251
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13107.001   -13107.001   -13259.457   -13259.457    294.93535    294.93535    67008.101    67008.101    489.30973    489.30973 
   28000   -13100.971   -13100.971   -13255.806   -13255.806    299.53833    299.53833    67011.246    67011.246    625.26695    625.26695 
Loop time of 414.322 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.209 ns/day, 115.090 hours/ns, 2.414 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    | 413.42     | 413.42     | 413.42     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1442     | 0.1442     | 0.1442     |   0.0 |  0.03
Output  | 0.00017926 | 0.00017926 | 0.00017926 |   0.0 |  0.00
Modify  | 0.66491    | 0.66491    | 0.66491    |   0.0 |  0.16
Other   |            | 0.09555    |            |       |  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:      324018.0 ave      324018 max      324018 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324018
Ave neighs/atom = 81.004500
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 = 292.963184703363, Press = 1.52128582652669
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13100.971   -13100.971   -13255.806   -13255.806    299.53833    299.53833    67011.246    67011.246    625.26695    625.26695 
   29000   -13105.398   -13105.398   -13256.361   -13256.361     292.0484     292.0484     67012.63     67012.63    521.31642    521.31642 
Loop time of 453.607 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.190 ns/day, 126.002 hours/ns, 2.205 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    | 452.58     | 452.58     | 452.58     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15622    | 0.15622    | 0.15622    |   0.0 |  0.03
Output  | 0.00022868 | 0.00022868 | 0.00022868 |   0.0 |  0.00
Modify  | 0.76755    | 0.76755    | 0.76755    |   0.0 |  0.17
Other   |            | 0.1026     |            |       |  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:      324074.0 ave      324074 max      324074 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324074
Ave neighs/atom = 81.018500
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 = 293.062095004263, Press = 0.757960281481576
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13105.398   -13105.398   -13256.361   -13256.361     292.0484     292.0484     67012.63     67012.63    521.31642    521.31642 
   30000   -13100.543   -13100.543   -13257.243   -13257.243     303.1464     303.1464     67074.24     67074.24   -152.74787   -152.74787 
Loop time of 479.177 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.180 ns/day, 133.105 hours/ns, 2.087 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    | 478.07     | 478.07     | 478.07     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16299    | 0.16299    | 0.16299    |   0.0 |  0.03
Output  | 0.00022889 | 0.00022889 | 0.00022889 |   0.0 |  0.00
Modify  | 0.83756    | 0.83756    | 0.83756    |   0.0 |  0.17
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:        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:      324090.0 ave      324090 max      324090 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324090
Ave neighs/atom = 81.022500
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 = 293.081622001666, Press = 0.331985267382575
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13100.543   -13100.543   -13257.243   -13257.243     303.1464     303.1464     67074.24     67074.24   -152.74787   -152.74787 
   31000   -13102.906   -13102.906   -13254.003   -13254.003    292.30693    292.30693     67159.59     67159.59    -1027.688    -1027.688 
Loop time of 477.069 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.181 ns/day, 132.519 hours/ns, 2.096 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    | 475.97     | 475.97     | 475.97     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16169    | 0.16169    | 0.16169    |   0.0 |  0.03
Output  | 0.00029807 | 0.00029807 | 0.00029807 |   0.0 |  0.00
Modify  | 0.83093    | 0.83093    | 0.83093    |   0.0 |  0.17
Other   |            | 0.1051     |            |       |  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:      323868.0 ave      323868 max      323868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323868
Ave neighs/atom = 80.967000
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 = 293.161990859714, Press = 0.294605781497475
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13102.906   -13102.906   -13254.003   -13254.003    292.30693    292.30693     67159.59     67159.59    -1027.688    -1027.688 
   32000   -13102.695   -13102.695   -13252.685   -13252.685    290.16717    290.16717    67206.429    67206.429    -1558.976    -1558.976 
Loop time of 472.612 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.183 ns/day, 131.281 hours/ns, 2.116 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    | 471.53     | 471.53     | 471.53     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15919    | 0.15919    | 0.15919    |   0.0 |  0.03
Output  | 0.0001816  | 0.0001816  | 0.0001816  |   0.0 |  0.00
Modify  | 0.81497    | 0.81497    | 0.81497    |   0.0 |  0.17
Other   |            | 0.1051     |            |       |  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:      323708.0 ave      323708 max      323708 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323708
Ave neighs/atom = 80.927000
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 = 293.15278512914, Press = 1.91391983170485
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13102.695   -13102.695   -13252.685   -13252.685    290.16717    290.16717    67206.429    67206.429    -1558.976    -1558.976 
   33000   -13108.134   -13108.134    -13256.89    -13256.89    287.77946    287.77946    67068.459    67068.459   -142.55745   -142.55745 
Loop time of 414.442 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.208 ns/day, 115.123 hours/ns, 2.413 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    | 413.53     | 413.53     | 413.53     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14455    | 0.14455    | 0.14455    |   0.0 |  0.03
Output  | 0.00017937 | 0.00017937 | 0.00017937 |   0.0 |  0.00
Modify  | 0.67184    | 0.67184    | 0.67184    |   0.0 |  0.16
Other   |            | 0.09737    |            |       |  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:      323410.0 ave      323410 max      323410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323410
Ave neighs/atom = 80.852500
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 = 293.106851059521, Press = 2.0928687105439
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13108.134   -13108.134    -13256.89    -13256.89    287.77946    287.77946    67068.459    67068.459   -142.55745   -142.55745 
   34000    -13098.44    -13098.44   -13251.786   -13251.786    296.65884    296.65884    67057.619    67057.619    208.60188    208.60188 
Loop time of 416.86 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.207 ns/day, 115.794 hours/ns, 2.399 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    | 415.94     | 415.94     | 415.94     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14562    | 0.14562    | 0.14562    |   0.0 |  0.03
Output  | 0.00023779 | 0.00023779 | 0.00023779 |   0.0 |  0.00
Modify  | 0.67835    | 0.67835    | 0.67835    |   0.0 |  0.16
Other   |            | 0.09664    |            |       |  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:      323806.0 ave      323806 max      323806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323806
Ave neighs/atom = 80.951500
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 = 293.151314373767, Press = 1.6037460118251
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000    -13098.44    -13098.44   -13251.786   -13251.786    296.65884    296.65884    67057.619    67057.619    208.60188    208.60188 
   35000   -13105.272   -13105.272   -13257.488   -13257.488    294.47163    294.47163    67012.586    67012.586    543.48172    543.48172 
Loop time of 419.015 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.206 ns/day, 116.393 hours/ns, 2.387 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    | 418.09     | 418.09     | 418.09     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14652    | 0.14652    | 0.14652    |   0.0 |  0.03
Output  | 0.00020697 | 0.00020697 | 0.00020697 |   0.0 |  0.00
Modify  | 0.68031    | 0.68031    | 0.68031    |   0.0 |  0.16
Other   |            | 0.09642    |            |       |  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:      324026.0 ave      324026 max      324026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324026
Ave neighs/atom = 81.006500
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 = 293.184578732192, Press = 1.259612851677
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13105.272   -13105.272   -13257.488   -13257.488    294.47163    294.47163    67012.586    67012.586    543.48172    543.48172 
   36000   -13103.673   -13103.673   -13254.548   -13254.548     291.8773     291.8773    67015.052    67015.052    522.44521    522.44521 
Loop time of 423.449 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.204 ns/day, 117.625 hours/ns, 2.362 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    | 422.51     | 422.51     | 422.51     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14874    | 0.14874    | 0.14874    |   0.0 |  0.04
Output  | 0.00025053 | 0.00025053 | 0.00025053 |   0.0 |  0.00
Modify  | 0.69273    | 0.69273    | 0.69273    |   0.0 |  0.16
Other   |            | 0.09633    |            |       |  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:      323984.0 ave      323984 max      323984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323984
Ave neighs/atom = 80.996000
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 = 293.232274021162, Press = 0.56155007587138
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 = 12 12 12
  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) = 4.610 | 4.610 | 4.610 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -13103.673   -13103.673   -13254.548   -13254.548     291.8773     291.8773    67015.052    67015.052    522.44521    522.44521 
   37000   -13102.817   -13102.817   -13253.627   -13253.627    291.75261    291.75261    67065.951    67065.951   0.79185718   0.79185718 
Loop time of 453.475 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.191 ns/day, 125.965 hours/ns, 2.205 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    | 452.45     | 452.45     | 452.45     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15548    | 0.15548    | 0.15548    |   0.0 |  0.03
Output  | 0.00017277 | 0.00017277 | 0.00017277 |   0.0 |  0.00
Modify  | 0.76833    | 0.76833    | 0.76833    |   0.0 |  0.17
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:        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:      324136.0 ave      324136 max      324136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 324136
Ave neighs/atom = 81.034000
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
67060.2968118924

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0