# 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 4.049985826015473*${_u_distance}
variable latticeconst_converted equal 4.049985826015473*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04998582601547
Lattice spacing in x,y,z = 4.0499858 4.0499858 4.0499858
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 (40.499858 40.499858 40.499858)
  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 (40.499858 40.499858 40.499858)
  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_SunRamachandranWick_2018_TiAl__MO_022920256108_001
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 66429.4275360972    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66429.4275360972/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66429.4275360972/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66429.4275360972/(1*1*${_u_distance})
variable      V0_metal equal 66429.4275360972/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66429.4275360972*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66429.4275360972 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_022920256108_001#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.143 | 4.143 | 4.143 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13271.351   -13271.351   -13412.545   -13412.545       273.15       273.15    66429.428    66429.428    2270.2485    2270.2485 
    1000   -13117.532   -13117.532   -13259.545   -13259.545    274.73411    274.73411     67436.62     67436.62   -634.58673   -634.58673 
Loop time of 220.022 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.393 ns/day, 61.117 hours/ns, 4.545 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    | 219.13     | 219.13     | 219.13     |   0.0 | 99.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10764    | 0.10764    | 0.10764    |   0.0 |  0.05
Output  | 0.00022262 | 0.00022262 | 0.00022262 |   0.0 |  0.00
Modify  | 0.6872     | 0.6872     | 0.6872     |   0.0 |  0.31
Other   |            | 0.09716    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3813.00 ave        3813 max        3813 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:      216000.0 ave      216000 max      216000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216000
Ave neighs/atom = 54.000000
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13117.532   -13117.532   -13259.545   -13259.545    274.73411    274.73411     67436.62     67436.62   -634.58673   -634.58673 
    2000   -13129.736   -13129.736   -13268.209   -13268.209    267.88507    267.88507    67319.882    67319.882     12.75871     12.75871 
Loop time of 229.51 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.376 ns/day, 63.753 hours/ns, 4.357 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    | 228.64     | 228.64     | 228.64     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10896    | 0.10896    | 0.10896    |   0.0 |  0.05
Output  | 0.00025154 | 0.00025154 | 0.00025154 |   0.0 |  0.00
Modify  | 0.66864    | 0.66864    | 0.66864    |   0.0 |  0.29
Other   |            | 0.09695    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4065.00 ave        4065 max        4065 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:      214992.0 ave      214992 max      214992 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214992
Ave neighs/atom = 53.748000
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13129.736   -13129.736   -13268.209   -13268.209    267.88507    267.88507    67319.882    67319.882     12.75871     12.75871 
    3000   -13125.188   -13125.188   -13265.783   -13265.783    271.99009    271.99009    67304.126    67304.126    294.52334    294.52334 
Loop time of 233.508 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.370 ns/day, 64.863 hours/ns, 4.283 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    | 232.61     | 232.61     | 232.61     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11014    | 0.11014    | 0.11014    |   0.0 |  0.05
Output  | 0.00021136 | 0.00021136 | 0.00021136 |   0.0 |  0.00
Modify  | 0.6888     | 0.6888     | 0.6888     |   0.0 |  0.29
Other   |            | 0.09705    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4035.00 ave        4035 max        4035 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:      215216.0 ave      215216 max      215216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215216
Ave neighs/atom = 53.804000
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13125.188   -13125.188   -13265.783   -13265.783    271.99009    271.99009    67304.126    67304.126    294.52334    294.52334 
    4000   -13125.142   -13125.142   -13268.802   -13268.802    277.92021    277.92021     67372.23     67372.23   -413.11033   -413.11033 
Loop time of 232.007 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.372 ns/day, 64.446 hours/ns, 4.310 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    | 231.12     | 231.12     | 231.12     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11032    | 0.11032    | 0.11032    |   0.0 |  0.05
Output  | 0.00027065 | 0.00027065 | 0.00027065 |   0.0 |  0.00
Modify  | 0.67788    | 0.67788    | 0.67788    |   0.0 |  0.29
Other   |            | 0.0967     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4054.00 ave        4054 max        4054 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:      215242.0 ave      215242 max      215242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215242
Ave neighs/atom = 53.810500
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 = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13125.142   -13125.142   -13268.802   -13268.802    277.92021    277.92021     67372.23     67372.23   -413.11033   -413.11033 
    5000   -13127.707   -13127.707   -13268.892   -13268.892     273.1331     273.1331    67294.709    67294.709    259.28253    259.28253 
Loop time of 231.04 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.374 ns/day, 64.178 hours/ns, 4.328 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    | 230.16     | 230.16     | 230.16     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10843    | 0.10843    | 0.10843    |   0.0 |  0.05
Output  | 0.00017992 | 0.00017992 | 0.00017992 |   0.0 |  0.00
Modify  | 0.6731     | 0.6731     | 0.6731     |   0.0 |  0.29
Other   |            | 0.09719    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4024.00 ave        4024 max        4024 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:      215176.0 ave      215176 max      215176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215176
Ave neighs/atom = 53.794000
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 = 270.687494358227, Press = 354.140816615458
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13127.707   -13127.707   -13268.892   -13268.892     273.1331     273.1331    67294.709    67294.709    259.28253    259.28253 
    6000   -13125.119   -13125.119   -13267.354   -13267.354    275.16214    275.16214    67294.748    67294.748    358.18443    358.18443 
Loop time of 230.062 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.376 ns/day, 63.906 hours/ns, 4.347 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    | 229.16     | 229.16     | 229.16     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10987    | 0.10987    | 0.10987    |   0.0 |  0.05
Output  | 0.00017455 | 0.00017455 | 0.00017455 |   0.0 |  0.00
Modify  | 0.69393    | 0.69393    | 0.69393    |   0.0 |  0.30
Other   |            | 0.09555    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4081.00 ave        4081 max        4081 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:      215132.0 ave      215132 max      215132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215132
Ave neighs/atom = 53.783000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.758691530094, Press = -14.7534570697244
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13125.119   -13125.119   -13267.354   -13267.354    275.16214    275.16214    67294.748    67294.748    358.18443    358.18443 
    7000   -13127.607   -13127.607   -13266.465   -13266.465    268.63001    268.63001    67455.724    67455.724   -1170.6956   -1170.6956 
Loop time of 228.603 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.378 ns/day, 63.501 hours/ns, 4.374 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    | 227.71     | 227.71     | 227.71     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1094     | 0.1094     | 0.1094     |   0.0 |  0.05
Output  | 0.00018389 | 0.00018389 | 0.00018389 |   0.0 |  0.00
Modify  | 0.69062    | 0.69062    | 0.69062    |   0.0 |  0.30
Other   |            | 0.09568    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4051.00 ave        4051 max        4051 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:      215248.0 ave      215248 max      215248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215248
Ave neighs/atom = 53.812000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.159837604597, Press = 15.1969138130486
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13127.607   -13127.607   -13266.465   -13266.465    268.63001    268.63001    67455.724    67455.724   -1170.6956   -1170.6956 
    8000   -13124.621   -13124.621   -13264.889   -13264.889    271.35841    271.35841    67265.119    67265.119    726.08363    726.08363 
Loop time of 233.27 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.370 ns/day, 64.797 hours/ns, 4.287 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    | 232.35     | 232.35     | 232.35     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11046    | 0.11046    | 0.11046    |   0.0 |  0.05
Output  | 0.00021474 | 0.00021474 | 0.00021474 |   0.0 |  0.00
Modify  | 0.71503    | 0.71503    | 0.71503    |   0.0 |  0.31
Other   |            | 0.09783    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4005.00 ave        4005 max        4005 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:      215048.0 ave      215048 max      215048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215048
Ave neighs/atom = 53.762000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.838239100013, Press = 10.0738450430677
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -13124.621   -13124.621   -13264.889   -13264.889    271.35841    271.35841    67265.119    67265.119    726.08363    726.08363 
    9000   -13129.735   -13129.735   -13270.175   -13270.175    271.68896    271.68896    67333.326    67333.326    -171.7542    -171.7542 
Loop time of 229.269 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.377 ns/day, 63.686 hours/ns, 4.362 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    | 228.37     | 228.37     | 228.37     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11058    | 0.11058    | 0.11058    |   0.0 |  0.05
Output  | 0.00017825 | 0.00017825 | 0.00017825 |   0.0 |  0.00
Modify  | 0.6957     | 0.6957     | 0.6957     |   0.0 |  0.30
Other   |            | 0.09647    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4077.00 ave        4077 max        4077 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:      215206.0 ave      215206 max      215206 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215206
Ave neighs/atom = 53.801500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.492650875012, Press = 2.16063624355065
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13129.735   -13129.735   -13270.175   -13270.175    271.68896    271.68896    67333.326    67333.326    -171.7542    -171.7542 
   10000   -13125.944   -13125.944   -13268.775   -13268.775    276.31644    276.31644    67352.263    67352.263   -238.94742   -238.94742 
Loop time of 234.469 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.368 ns/day, 65.130 hours/ns, 4.265 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    | 233.54     | 233.54     | 233.54     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11188    | 0.11188    | 0.11188    |   0.0 |  0.05
Output  | 0.00017601 | 0.00017601 | 0.00017601 |   0.0 |  0.00
Modify  | 0.71401    | 0.71401    | 0.71401    |   0.0 |  0.30
Other   |            | 0.0979     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4037.00 ave        4037 max        4037 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:      215200.0 ave      215200 max      215200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215200
Ave neighs/atom = 53.800000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.552091173365, Press = 4.74318859260978
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13125.944   -13125.944   -13268.775   -13268.775    276.31644    276.31644    67352.263    67352.263   -238.94742   -238.94742 
   11000   -13130.628   -13130.628    -13271.21    -13271.21    271.96448    271.96448    67275.033    67275.033     359.6998     359.6998 
Loop time of 230.509 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.375 ns/day, 64.030 hours/ns, 4.338 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    | 229.61     | 229.61     | 229.61     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11083    | 0.11083    | 0.11083    |   0.0 |  0.05
Output  | 0.00017862 | 0.00017862 | 0.00017862 |   0.0 |  0.00
Modify  | 0.69575    | 0.69575    | 0.69575    |   0.0 |  0.30
Other   |            | 0.0961     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4061.00 ave        4061 max        4061 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:      215246.0 ave      215246 max      215246 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215246
Ave neighs/atom = 53.811500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.268317869705, Press = 3.13179412909788
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13130.628   -13130.628    -13271.21    -13271.21    271.96448    271.96448    67275.033    67275.033     359.6998     359.6998 
   12000   -13124.099   -13124.099   -13266.242   -13266.242    274.98478    274.98478    67367.886    67367.886   -267.88138   -267.88138 
Loop time of 233.508 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.370 ns/day, 64.863 hours/ns, 4.283 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    | 232.59     | 232.59     | 232.59     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11056    | 0.11056    | 0.11056    |   0.0 |  0.05
Output  | 0.00018561 | 0.00018561 | 0.00018561 |   0.0 |  0.00
Modify  | 0.70683    | 0.70683    | 0.70683    |   0.0 |  0.30
Other   |            | 0.09754    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4032.00 ave        4032 max        4032 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:      215296.0 ave      215296 max      215296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215296
Ave neighs/atom = 53.824000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.302857309423, Press = 0.204539471366998
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13124.099   -13124.099   -13266.242   -13266.242    274.98478    274.98478    67367.886    67367.886   -267.88138   -267.88138 
   13000   -13129.406   -13129.406   -13269.296   -13269.296    270.62777    270.62777    67343.265    67343.265   -202.48835   -202.48835 
Loop time of 229.301 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.377 ns/day, 63.695 hours/ns, 4.361 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    | 228.4      | 228.4      | 228.4      |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11026    | 0.11026    | 0.11026    |   0.0 |  0.05
Output  | 0.00021651 | 0.00021651 | 0.00021651 |   0.0 |  0.00
Modify  | 0.69566    | 0.69566    | 0.69566    |   0.0 |  0.30
Other   |            | 0.09618    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4052.00 ave        4052 max        4052 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:      215132.0 ave      215132 max      215132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215132
Ave neighs/atom = 53.783000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.329609440989, Press = 4.7412495605378
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13129.406   -13129.406   -13269.296   -13269.296    270.62777    270.62777    67343.265    67343.265   -202.48835   -202.48835 
   14000   -13127.565   -13127.565   -13267.699   -13267.699    271.09917    271.09917    67226.327    67226.327    1009.0361    1009.0361 
Loop time of 231.432 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.373 ns/day, 64.287 hours/ns, 4.321 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    | 230.52     | 230.52     | 230.52     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11064    | 0.11064    | 0.11064    |   0.0 |  0.05
Output  | 0.00017576 | 0.00017576 | 0.00017576 |   0.0 |  0.00
Modify  | 0.70253    | 0.70253    | 0.70253    |   0.0 |  0.30
Other   |            | 0.09638    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4088.00 ave        4088 max        4088 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:      215216.0 ave      215216 max      215216 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215216
Ave neighs/atom = 53.804000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.442164989313, Press = 0.41436794858339
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13127.565   -13127.565   -13267.699   -13267.699    271.09917    271.09917    67226.327    67226.327    1009.0361    1009.0361 
   15000   -13124.268   -13124.268   -13267.033   -13267.033    276.18771    276.18771    67461.387    67461.387   -1179.8029   -1179.8029 
Loop time of 235.213 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.367 ns/day, 65.337 hours/ns, 4.251 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    | 234.28     | 234.28     | 234.28     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1124     | 0.1124     | 0.1124     |   0.0 |  0.05
Output  | 0.00022763 | 0.00022763 | 0.00022763 |   0.0 |  0.00
Modify  | 0.71867    | 0.71867    | 0.71867    |   0.0 |  0.31
Other   |            | 0.09765    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4037.00 ave        4037 max        4037 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:      215242.0 ave      215242 max      215242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215242
Ave neighs/atom = 53.810500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.518045687251, Press = -0.576616957314036
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13124.268   -13124.268   -13267.033   -13267.033    276.18771    276.18771    67461.387    67461.387   -1179.8029   -1179.8029 
   16000   -13129.017   -13129.017   -13267.614   -13267.614     268.1265     268.1265    67306.264    67306.264    209.00337    209.00337 
Loop time of 231.717 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.373 ns/day, 64.366 hours/ns, 4.316 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    | 230.8      | 230.8      | 230.8      |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11049    | 0.11049    | 0.11049    |   0.0 |  0.05
Output  | 0.00029915 | 0.00029915 | 0.00029915 |   0.0 |  0.00
Modify  | 0.70585    | 0.70585    | 0.70585    |   0.0 |  0.30
Other   |            | 0.09756    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4033.00 ave        4033 max        4033 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:      215130.0 ave      215130 max      215130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215130
Ave neighs/atom = 53.782500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.561218255983, Press = 3.10021367925013
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13129.017   -13129.017   -13267.614   -13267.614     268.1265     268.1265    67306.264    67306.264    209.00337    209.00337 
   17000   -13124.285   -13124.285   -13268.069   -13268.069    278.16035    278.16035    67313.517    67313.517    182.01145    182.01145 
Loop time of 231.64 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.373 ns/day, 64.344 hours/ns, 4.317 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    | 230.73     | 230.73     | 230.73     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10949    | 0.10949    | 0.10949    |   0.0 |  0.05
Output  | 0.00017702 | 0.00017702 | 0.00017702 |   0.0 |  0.00
Modify  | 0.707      | 0.707      | 0.707      |   0.0 |  0.31
Other   |            | 0.09683    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4005.00 ave        4005 max        4005 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:      215194.0 ave      215194 max      215194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215194
Ave neighs/atom = 53.798500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.53079822936, Press = 0.786408370790124
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13124.285   -13124.285   -13268.069   -13268.069    278.16035    278.16035    67313.517    67313.517    182.01145    182.01145 
   18000   -13131.056   -13131.056   -13270.008   -13270.008    268.81202    268.81202    67345.253    67345.253    -315.9394    -315.9394 
Loop time of 232.952 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.371 ns/day, 64.709 hours/ns, 4.293 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    | 232.03     | 232.03     | 232.03     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11286    | 0.11286    | 0.11286    |   0.0 |  0.05
Output  | 0.00017844 | 0.00017844 | 0.00017844 |   0.0 |  0.00
Modify  | 0.71354    | 0.71354    | 0.71354    |   0.0 |  0.31
Other   |            | 0.09775    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4065.00 ave        4065 max        4065 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:      215180.0 ave      215180 max      215180 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215180
Ave neighs/atom = 53.795000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.479413952535, Press = 1.31681461951251
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13131.056   -13131.056   -13270.008   -13270.008    268.81202    268.81202    67345.253    67345.253    -315.9394    -315.9394 
   19000   -13126.915   -13126.915   -13267.726   -13267.726    272.40716    272.40716    67289.173    67289.173     376.9461     376.9461 
Loop time of 234.291 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.369 ns/day, 65.081 hours/ns, 4.268 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    | 233.36     | 233.36     | 233.36     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1105     | 0.1105     | 0.1105     |   0.0 |  0.05
Output  | 0.00017766 | 0.00017766 | 0.00017766 |   0.0 |  0.00
Modify  | 0.71849    | 0.71849    | 0.71849    |   0.0 |  0.31
Other   |            | 0.09724    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4009.00 ave        4009 max        4009 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:      215236.0 ave      215236 max      215236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215236
Ave neighs/atom = 53.809000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.516398686792, Press = 2.48921767143837
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13126.915   -13126.915   -13267.726   -13267.726    272.40716    272.40716    67289.173    67289.173     376.9461     376.9461 
   20000   -13128.762   -13128.762   -13270.894   -13270.894    274.96412    274.96412    67295.645    67295.645    212.58561    212.58561 
Loop time of 231.65 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.373 ns/day, 64.347 hours/ns, 4.317 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    | 230.74     | 230.74     | 230.74     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11034    | 0.11034    | 0.11034    |   0.0 |  0.05
Output  | 0.00017847 | 0.00017847 | 0.00017847 |   0.0 |  0.00
Modify  | 0.70429    | 0.70429    | 0.70429    |   0.0 |  0.30
Other   |            | 0.0973     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4032.00 ave        4032 max        4032 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:      215212.0 ave      215212 max      215212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215212
Ave neighs/atom = 53.803000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.535391273803, Press = -1.38927007911875
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -13128.762   -13128.762   -13270.894   -13270.894    274.96412    274.96412    67295.645    67295.645    212.58561    212.58561 
   21000   -13124.085   -13124.085   -13265.419   -13265.419    273.42054    273.42054    67423.222    67423.222   -815.78264   -815.78264 
Loop time of 229.958 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.376 ns/day, 63.877 hours/ns, 4.349 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 229.06     | 229.06     | 229.06     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11038    | 0.11038    | 0.11038    |   0.0 |  0.05
Output  | 0.00022649 | 0.00022649 | 0.00022649 |   0.0 |  0.00
Modify  | 0.69513    | 0.69513    | 0.69513    |   0.0 |  0.30
Other   |            | 0.09686    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4071.00 ave        4071 max        4071 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:      215290.0 ave      215290 max      215290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215290
Ave neighs/atom = 53.822500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.671392166153, Press = 2.20135937390296
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13124.085   -13124.085   -13265.419   -13265.419    273.42054    273.42054    67423.222    67423.222   -815.78264   -815.78264 
   22000   -13128.443   -13128.443   -13267.897   -13267.897    269.78338    269.78338    67235.628    67235.628    851.90294    851.90294 
Loop time of 228.248 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.379 ns/day, 63.402 hours/ns, 4.381 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    | 227.36     | 227.36     | 227.36     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10808    | 0.10808    | 0.10808    |   0.0 |  0.05
Output  | 0.00017845 | 0.00017845 | 0.00017845 |   0.0 |  0.00
Modify  | 0.68361    | 0.68361    | 0.68361    |   0.0 |  0.30
Other   |            | 0.09647    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3995.00 ave        3995 max        3995 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:      215094.0 ave      215094 max      215094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215094
Ave neighs/atom = 53.773500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.754302293306, Press = 1.18311678300754
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -13128.443   -13128.443   -13267.897   -13267.897    269.78338    269.78338    67235.628    67235.628    851.90294    851.90294 
   23000   -13123.702   -13123.702   -13264.501   -13264.501    272.38652    272.38652    67385.664    67385.664   -398.97956   -398.97956 
Loop time of 231.706 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.373 ns/day, 64.363 hours/ns, 4.316 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    | 230.79     | 230.79     | 230.79     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11153    | 0.11153    | 0.11153    |   0.0 |  0.05
Output  | 0.00022312 | 0.00022312 | 0.00022312 |   0.0 |  0.00
Modify  | 0.70308    | 0.70308    | 0.70308    |   0.0 |  0.30
Other   |            | 0.0966     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4087.00 ave        4087 max        4087 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:      215212.0 ave      215212 max      215212 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215212
Ave neighs/atom = 53.803000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.714704539745, Press = 0.0172958125329074
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13123.702   -13123.702   -13264.501   -13264.501    272.38652    272.38652    67385.664    67385.664   -398.97956   -398.97956 
   24000   -13129.466   -13129.466   -13265.846   -13265.846    263.83716    263.83716    67320.973    67320.973    101.57711    101.57711 
Loop time of 228.911 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.377 ns/day, 63.586 hours/ns, 4.369 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    | 228.02     | 228.02     | 228.02     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10937    | 0.10937    | 0.10937    |   0.0 |  0.05
Output  | 0.00017628 | 0.00017628 | 0.00017628 |   0.0 |  0.00
Modify  | 0.68853    | 0.68853    | 0.68853    |   0.0 |  0.30
Other   |            | 0.09586    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4016.00 ave        4016 max        4016 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:      215104.0 ave      215104 max      215104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215104
Ave neighs/atom = 53.776000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.681254488275, Press = 1.48826638211484
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13129.466   -13129.466   -13265.846   -13265.846    263.83716    263.83716    67320.973    67320.973    101.57711    101.57711 
   25000   -13124.888   -13124.888   -13266.529   -13266.529    274.01524    274.01524    67318.431    67318.431    174.59866    174.59866 
Loop time of 227.59 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.380 ns/day, 63.220 hours/ns, 4.394 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    | 226.7      | 226.7      | 226.7      |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10961    | 0.10961    | 0.10961    |   0.0 |  0.05
Output  | 0.00017857 | 0.00017857 | 0.00017857 |   0.0 |  0.00
Modify  | 0.68377    | 0.68377    | 0.68377    |   0.0 |  0.30
Other   |            | 0.09531    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4057.00 ave        4057 max        4057 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:      215198.0 ave      215198 max      215198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215198
Ave neighs/atom = 53.799500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.652685989067, Press = 0.466807293178956
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13124.888   -13124.888   -13266.529   -13266.529    274.01524    274.01524    67318.431    67318.431    174.59866    174.59866 
   26000   -13126.728   -13126.728   -13266.371   -13266.371    270.14832    270.14832    67360.062    67360.062   -243.21945   -243.21945 
Loop time of 226.826 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.381 ns/day, 63.007 hours/ns, 4.409 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    | 225.94     | 225.94     | 225.94     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10901    | 0.10901    | 0.10901    |   0.0 |  0.05
Output  | 0.00022676 | 0.00022676 | 0.00022676 |   0.0 |  0.00
Modify  | 0.68205    | 0.68205    | 0.68205    |   0.0 |  0.30
Other   |            | 0.09631    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4038.00 ave        4038 max        4038 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:      215158.0 ave      215158 max      215158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215158
Ave neighs/atom = 53.789500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.672487061829, Press = 0.364450591921471
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.144 | 4.144 | 4.144 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13126.728   -13126.728   -13266.371   -13266.371    270.14832    270.14832    67360.062    67360.062   -243.21945   -243.21945 
   27000   -13120.711   -13120.711   -13266.908   -13266.908    282.82765    282.82765    67335.823    67335.823    65.373376    65.373376 
Loop time of 230.104 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.375 ns/day, 63.918 hours/ns, 4.346 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    | 229.2      | 229.2      | 229.2      |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1094     | 0.1094     | 0.1094     |   0.0 |  0.05
Output  | 0.00017871 | 0.00017871 | 0.00017871 |   0.0 |  0.00
Modify  | 0.69386    | 0.69386    | 0.69386    |   0.0 |  0.30
Other   |            | 0.09591    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3989.00 ave        3989 max        3989 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:      215200.0 ave      215200 max      215200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215200
Ave neighs/atom = 53.800000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.742215276164, Press = 1.52220224133054
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13120.711   -13120.711   -13266.908   -13266.908    282.82765    282.82765    67335.823    67335.823    65.373376    65.373376 
   28000    -13126.79    -13126.79   -13269.869   -13269.869    276.79477    276.79477    67271.405    67271.405    460.55338    460.55338 
Loop time of 230.284 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.375 ns/day, 63.968 hours/ns, 4.342 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    | 229.37     | 229.37     | 229.37     |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11214    | 0.11214    | 0.11214    |   0.0 |  0.05
Output  | 0.00017997 | 0.00017997 | 0.00017997 |   0.0 |  0.00
Modify  | 0.7035     | 0.7035     | 0.7035     |   0.0 |  0.31
Other   |            | 0.09691    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4082.00 ave        4082 max        4082 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:      215224.0 ave      215224 max      215224 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215224
Ave neighs/atom = 53.806000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.806331394512, Press = -0.311354963510164
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000    -13126.79    -13126.79   -13269.869   -13269.869    276.79477    276.79477    67271.405    67271.405    460.55338    460.55338 
   29000   -13122.504   -13122.504   -13265.003   -13265.003    275.67374    275.67374    67445.656    67445.656   -957.97403   -957.97403 
Loop time of 228.687 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.378 ns/day, 63.524 hours/ns, 4.373 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    | 227.79     | 227.79     | 227.79     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11005    | 0.11005    | 0.11005    |   0.0 |  0.05
Output  | 0.00017629 | 0.00017629 | 0.00017629 |   0.0 |  0.00
Modify  | 0.68908    | 0.68908    | 0.68908    |   0.0 |  0.30
Other   |            | 0.0961     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4043.00 ave        4043 max        4043 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:      215142.0 ave      215142 max      215142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215142
Ave neighs/atom = 53.785500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.89733621332, Press = 0.64101435378065
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13122.504   -13122.504   -13265.003   -13265.003    275.67374    275.67374    67445.656    67445.656   -957.97403   -957.97403 
   30000    -13124.09    -13124.09   -13265.661   -13265.661    273.87888    273.87888    67268.278    67268.278    642.11364    642.11364 
Loop time of 231.032 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.374 ns/day, 64.176 hours/ns, 4.328 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    | 230.12     | 230.12     | 230.12     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11146    | 0.11146    | 0.11146    |   0.0 |  0.05
Output  | 0.00048184 | 0.00048184 | 0.00048184 |   0.0 |  0.00
Modify  | 0.70164    | 0.70164    | 0.70164    |   0.0 |  0.30
Other   |            | 0.09734    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4044.00 ave        4044 max        4044 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:      215162.0 ave      215162 max      215162 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215162
Ave neighs/atom = 53.790500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.896989906254, Press = 1.2691342544757
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000    -13124.09    -13124.09   -13265.661   -13265.661    273.87888    273.87888    67268.278    67268.278    642.11364    642.11364 
   31000   -13127.389   -13127.389   -13269.059   -13269.059    274.06847    274.06847    67347.387    67347.387   -221.13138   -221.13138 
Loop time of 231.327 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.373 ns/day, 64.257 hours/ns, 4.323 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    | 230.42     | 230.42     | 230.42     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11253    | 0.11253    | 0.11253    |   0.0 |  0.05
Output  | 0.00017722 | 0.00017722 | 0.00017722 |   0.0 |  0.00
Modify  | 0.70032    | 0.70032    | 0.70032    |   0.0 |  0.30
Other   |            | 0.09627    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4065.00 ave        4065 max        4065 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:      215194.0 ave      215194 max      215194 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215194
Ave neighs/atom = 53.798500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.882905906624, Press = -0.0855681670781365
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.144 | 4.144 | 4.144 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13127.389   -13127.389   -13269.059   -13269.059    274.06847    274.06847    67347.387    67347.387   -221.13138   -221.13138 
   32000   -13124.901   -13124.901   -13266.995   -13266.995    274.88928    274.88928    67344.074    67344.074   -41.972283   -41.972283 
Loop time of 228.616 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.378 ns/day, 63.505 hours/ns, 4.374 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    | 227.72     | 227.72     | 227.72     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1093     | 0.1093     | 0.1093     |   0.0 |  0.05
Output  | 0.00017921 | 0.00017921 | 0.00017921 |   0.0 |  0.00
Modify  | 0.68723    | 0.68723    | 0.68723    |   0.0 |  0.30
Other   |            | 0.09596    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3992.00 ave        3992 max        3992 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:      215278.0 ave      215278 max      215278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215278
Ave neighs/atom = 53.819500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.958720036192, Press = 0.826295909186338
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13124.901   -13124.901   -13266.995   -13266.995    274.88928    274.88928    67344.074    67344.074   -41.972283   -41.972283 
   33000   -13131.302   -13131.302    -13272.14    -13272.14    272.46027    272.46027    67286.713    67286.713     218.8965     218.8965 
Loop time of 230.581 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.375 ns/day, 64.050 hours/ns, 4.337 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    | 229.67     | 229.67     | 229.67     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11139    | 0.11139    | 0.11139    |   0.0 |  0.05
Output  | 0.00017624 | 0.00017624 | 0.00017624 |   0.0 |  0.00
Modify  | 0.69801    | 0.69801    | 0.69801    |   0.0 |  0.30
Other   |            | 0.09713    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4094.00 ave        4094 max        4094 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:      215140.0 ave      215140 max      215140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215140
Ave neighs/atom = 53.785000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.934596618847, Press = 0.35154194977056
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.144 | 4.144 | 4.144 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13131.302   -13131.302    -13272.14    -13272.14    272.46027    272.46027    67286.713    67286.713     218.8965     218.8965 
   34000   -13125.074   -13125.074   -13264.404   -13264.404    269.54239    269.54239    67379.678    67379.678   -349.49814   -349.49814 
Loop time of 229.001 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.377 ns/day, 63.611 hours/ns, 4.367 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    | 228.1      | 228.1      | 228.1      |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1096     | 0.1096     | 0.1096     |   0.0 |  0.05
Output  | 0.00017735 | 0.00017735 | 0.00017735 |   0.0 |  0.00
Modify  | 0.69343    | 0.69343    | 0.69343    |   0.0 |  0.30
Other   |            | 0.09652    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3989.00 ave        3989 max        3989 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:      215290.0 ave      215290 max      215290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215290
Ave neighs/atom = 53.822500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.898459405065, Press = 0.0445505319385626
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13125.074   -13125.074   -13264.404   -13264.404    269.54239    269.54239    67379.678    67379.678   -349.49814   -349.49814 
   35000   -13130.637   -13130.637   -13269.541   -13269.541    268.71804    268.71804    67279.195    67279.195    373.63692    373.63692 
Loop time of 224.782 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.384 ns/day, 62.439 hours/ns, 4.449 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    | 223.9      | 223.9      | 223.9      |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10957    | 0.10957    | 0.10957    |   0.0 |  0.05
Output  | 0.00017771 | 0.00017771 | 0.00017771 |   0.0 |  0.00
Modify  | 0.67305    | 0.67305    | 0.67305    |   0.0 |  0.30
Other   |            | 0.09527    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4037.00 ave        4037 max        4037 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:      215106.0 ave      215106 max      215106 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215106
Ave neighs/atom = 53.776500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.852266294052, Press = 2.29242821162997
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13130.637   -13130.637   -13269.541   -13269.541    268.71804    268.71804    67279.195    67279.195    373.63692    373.63692 
   36000    -13127.97    -13127.97   -13267.321   -13267.321     269.5835     269.5835    67259.613    67259.613    669.40865    669.40865 
Loop time of 227.132 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.380 ns/day, 63.092 hours/ns, 4.403 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    | 226.24     | 226.24     | 226.24     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1109     | 0.1109     | 0.1109     |   0.0 |  0.05
Output  | 0.00018144 | 0.00018144 | 0.00018144 |   0.0 |  0.00
Modify  | 0.6842     | 0.6842     | 0.6842     |   0.0 |  0.30
Other   |            | 0.09643    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4023.00 ave        4023 max        4023 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:      215260.0 ave      215260 max      215260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215260
Ave neighs/atom = 53.815000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.858637786493, Press = -0.524756622139893
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000    -13127.97    -13127.97   -13267.321   -13267.321     269.5835     269.5835    67259.613    67259.613    669.40865    669.40865 
   37000   -13122.292   -13122.292   -13267.686   -13267.686    281.27455    281.27455    67415.967    67415.967   -727.32399   -727.32399 
Loop time of 226.385 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.382 ns/day, 62.885 hours/ns, 4.417 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    | 225.5      | 225.5      | 225.5      |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11125    | 0.11125    | 0.11125    |   0.0 |  0.05
Output  | 0.00017684 | 0.00017684 | 0.00017684 |   0.0 |  0.00
Modify  | 0.68261    | 0.68261    | 0.68261    |   0.0 |  0.30
Other   |            | 0.09553    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4087.00 ave        4087 max        4087 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:      215190.0 ave      215190 max      215190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215190
Ave neighs/atom = 53.797500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.909716731661, Press = 0.436204989959265
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -13122.292   -13122.292   -13267.686   -13267.686    281.27455    281.27455    67415.967    67415.967   -727.32399   -727.32399 
   38000   -13127.584   -13127.584   -13270.081   -13270.081    275.67067    275.67067    67272.434    67272.434    459.63407    459.63407 
Loop time of 225.814 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.383 ns/day, 62.726 hours/ns, 4.428 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    | 224.93     | 224.93     | 224.93     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11106    | 0.11106    | 0.11106    |   0.0 |  0.05
Output  | 0.00017752 | 0.00017752 | 0.00017752 |   0.0 |  0.00
Modify  | 0.67526    | 0.67526    | 0.67526    |   0.0 |  0.30
Other   |            | 0.09601    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4067.00 ave        4067 max        4067 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:      215146.0 ave      215146 max      215146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215146
Ave neighs/atom = 53.786500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 272.972160192905, Press = 0.761351796383408
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6
  ghost atom cutoff = 6
  binsize = 3, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.145 | 4.145 | 4.145 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -13127.584   -13127.584   -13270.081   -13270.081    275.67067    275.67067    67272.434    67272.434    459.63407    459.63407 
   39000   -13127.501   -13127.501   -13267.224   -13267.224    270.30436    270.30436    67335.908    67335.908   -43.076614   -43.076614 
Loop time of 227.79 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.379 ns/day, 63.275 hours/ns, 4.390 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    | 226.9      | 226.9      | 226.9      |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10975    | 0.10975    | 0.10975    |   0.0 |  0.05
Output  | 0.00017677 | 0.00017677 | 0.00017677 |   0.0 |  0.00
Modify  | 0.68756    | 0.68756    | 0.68756    |   0.0 |  0.30
Other   |            | 0.09632    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4001.00 ave        4001 max        4001 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:      215274.0 ave      215274 max      215274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215274
Ave neighs/atom = 53.818500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
67331.5991154488

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0