# 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 = 0.004 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_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   -13240.336   -13240.336   -13412.545   -13412.545       333.15       333.15    66429.428    66429.428     2768.933     2768.933 
    1000   -13050.072   -13050.072   -13227.363   -13227.363    342.98008    342.98008    67525.527    67525.527    456.07617    456.07617 
Loop time of 225.391 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.383 ns/day, 62.609 hours/ns, 4.437 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    | 224.5      | 224.5      | 224.5      |   0.0 | 99.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1109     | 0.1109     | 0.1109     |   0.0 |  0.05
Output  | 0.00022453 | 0.00022453 | 0.00022453 |   0.0 |  0.00
Modify  | 0.6879     | 0.6879     | 0.6879     |   0.0 |  0.31
Other   |            | 0.09547    |            |       |  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   -13050.072   -13050.072   -13227.363   -13227.363    342.98008    342.98008    67525.527    67525.527    456.07617    456.07617 
    2000   -13067.536   -13067.536   -13236.324   -13236.324    326.53289    326.53289    67551.882    67551.882   -361.54202   -361.54202 
Loop time of 236.067 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.366 ns/day, 65.574 hours/ns, 4.236 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    | 235.17     | 235.17     | 235.17     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1154     | 0.1154     | 0.1154     |   0.0 |  0.05
Output  | 0.0002598  | 0.0002598  | 0.0002598  |   0.0 |  0.00
Modify  | 0.68044    | 0.68044    | 0.68044    |   0.0 |  0.29
Other   |            | 0.09592    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4085.00 ave        4085 max        4085 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:      214298.0 ave      214298 max      214298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214298
Ave neighs/atom = 53.574500
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   -13067.536   -13067.536   -13236.324   -13236.324    326.53289    326.53289    67551.882    67551.882   -361.54202   -361.54202 
    3000   -13059.403   -13059.403   -13231.177   -13231.177    332.30839    332.30839    67580.537    67580.537   -335.21964   -335.21964 
Loop time of 237.374 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.364 ns/day, 65.937 hours/ns, 4.213 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    | 236.48     | 236.48     | 236.48     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11425    | 0.11425    | 0.11425    |   0.0 |  0.05
Output  | 0.00021085 | 0.00021085 | 0.00021085 |   0.0 |  0.00
Modify  | 0.68478    | 0.68478    | 0.68478    |   0.0 |  0.29
Other   |            | 0.09693    |            |       |  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:      214556.0 ave      214556 max      214556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214556
Ave neighs/atom = 53.639000
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   -13059.403   -13059.403   -13231.177   -13231.177    332.30839    332.30839    67580.537    67580.537   -335.21964   -335.21964 
    4000   -13061.729   -13061.729   -13234.327   -13234.327    333.90293    333.90293    67544.344    67544.344   -131.33667   -131.33667 
Loop time of 235.539 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.367 ns/day, 65.428 hours/ns, 4.246 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 234.65     | 234.65     | 234.65     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11464    | 0.11464    | 0.11464    |   0.0 |  0.05
Output  | 0.00027504 | 0.00027504 | 0.00027504 |   0.0 |  0.00
Modify  | 0.67558    | 0.67558    | 0.67558    |   0.0 |  0.29
Other   |            | 0.09603    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4079.00 ave        4079 max        4079 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:      214430.0 ave      214430 max      214430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214430
Ave neighs/atom = 53.607500
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   -13061.729   -13061.729   -13234.327   -13234.327    333.90293    333.90293    67544.344    67544.344   -131.33667   -131.33667 
    5000   -13063.124   -13063.124   -13232.456   -13232.456    327.58322    327.58322    67481.067    67481.067    482.92758    482.92758 
Loop time of 234.12 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.369 ns/day, 65.033 hours/ns, 4.271 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    | 233.23     | 233.23     | 233.23     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11314    | 0.11314    | 0.11314    |   0.0 |  0.05
Output  | 0.00017865 | 0.00017865 | 0.00017865 |   0.0 |  0.00
Modify  | 0.6762     | 0.6762     | 0.6762     |   0.0 |  0.29
Other   |            | 0.09561    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4036.00 ave        4036 max        4036 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:      214412.0 ave      214412 max      214412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214412
Ave neighs/atom = 53.603000
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 = 334.000617457756, Press = -89.5970939464476
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   -13063.124   -13063.124   -13232.456   -13232.456    327.58322    327.58322    67481.067    67481.067    482.92758    482.92758 
    6000    -13060.49    -13060.49   -13231.194   -13231.194    330.23812    330.23812    67453.278    67453.278    834.62409    834.62409 
Loop time of 235.093 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.368 ns/day, 65.304 hours/ns, 4.254 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    | 234.18     | 234.18     | 234.18     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1161     | 0.1161     | 0.1161     |   0.0 |  0.05
Output  | 0.00017834 | 0.00017834 | 0.00017834 |   0.0 |  0.00
Modify  | 0.70139    | 0.70139    | 0.70139    |   0.0 |  0.30
Other   |            | 0.09551    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4103.00 ave        4103 max        4103 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:      214404.0 ave      214404 max      214404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214404
Ave neighs/atom = 53.601000
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 = 332.702506694223, Press = 27.734359759592
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    -13060.49    -13060.49   -13231.194   -13231.194    330.23812    330.23812    67453.278    67453.278    834.62409    834.62409 
    7000   -13062.117   -13062.117     -13234.2     -13234.2    332.90588    332.90588    67578.814    67578.814   -438.60131   -438.60131 
Loop time of 231.904 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.373 ns/day, 64.418 hours/ns, 4.312 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    | 231.01     | 231.01     | 231.01     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11248    | 0.11248    | 0.11248    |   0.0 |  0.05
Output  | 0.00017925 | 0.00017925 | 0.00017925 |   0.0 |  0.00
Modify  | 0.68667    | 0.68667    | 0.68667    |   0.0 |  0.30
Other   |            | 0.095      |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4075.00 ave        4075 max        4075 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:      214516.0 ave      214516 max      214516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214516
Ave neighs/atom = 53.629000
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 = 333.150834614262, Press = 27.3639655161722
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   -13062.117   -13062.117     -13234.2     -13234.2    332.90588    332.90588    67578.814    67578.814   -438.60131   -438.60131 
    8000   -13060.573   -13060.573   -13234.569   -13234.569     336.6059     336.6059    67637.645    67637.645   -973.16211   -973.16211 
Loop time of 239.451 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.361 ns/day, 66.514 hours/ns, 4.176 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    | 238.52     | 238.52     | 238.52     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1148     | 0.1148     | 0.1148     |   0.0 |  0.05
Output  | 0.00017635 | 0.00017635 | 0.00017635 |   0.0 |  0.00
Modify  | 0.718      | 0.718      | 0.718      |   0.0 |  0.30
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:        4036.00 ave        4036 max        4036 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:      214470.0 ave      214470 max      214470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214470
Ave neighs/atom = 53.617500
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 = 332.707032512426, Press = 4.25722967738431
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   -13060.573   -13060.573   -13234.569   -13234.569     336.6059     336.6059    67637.645    67637.645   -973.16211   -973.16211 
    9000   -13069.809   -13069.809   -13237.597   -13237.597    324.59606    324.59606    67544.815    67544.815   -342.00254   -342.00254 
Loop time of 232.319 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.372 ns/day, 64.533 hours/ns, 4.304 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    | 231.42     | 231.42     | 231.42     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11427    | 0.11427    | 0.11427    |   0.0 |  0.05
Output  | 0.00018078 | 0.00018078 | 0.00018078 |   0.0 |  0.00
Modify  | 0.69222    | 0.69222    | 0.69222    |   0.0 |  0.30
Other   |            | 0.09626    |            |       |  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:      214424.0 ave      214424 max      214424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214424
Ave neighs/atom = 53.606000
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 = 332.544186428512, Press = -3.44240843401432
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   -13069.809   -13069.809   -13237.597   -13237.597    324.59606    324.59606    67544.815    67544.815   -342.00254   -342.00254 
   10000   -13057.688   -13057.688   -13232.178   -13232.178    337.56339    337.56339    67530.269    67530.269    138.28757    138.28757 
Loop time of 236.223 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.366 ns/day, 65.617 hours/ns, 4.233 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 235.31     | 235.31     | 235.31     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11309    | 0.11309    | 0.11309    |   0.0 |  0.05
Output  | 0.00022212 | 0.00022212 | 0.00022212 |   0.0 |  0.00
Modify  | 0.69858    | 0.69858    | 0.69858    |   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:        4056.00 ave        4056 max        4056 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:      214634.0 ave      214634 max      214634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214634
Ave neighs/atom = 53.658500
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 = 332.412389132925, Press = -3.41904643667839
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) = 4.146 | 4.146 | 4.146 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13057.688   -13057.688   -13232.178   -13232.178    337.56339    337.56339    67530.269    67530.269    138.28757    138.28757 
   11000    -13065.51    -13065.51   -13234.804   -13234.804    327.50968    327.50968    67432.585    67432.585    853.78587    853.78587 
Loop time of 237.032 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.365 ns/day, 65.842 hours/ns, 4.219 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    | 236.11     | 236.11     | 236.11     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11568    | 0.11568    | 0.11568    |   0.0 |  0.05
Output  | 0.00017581 | 0.00017581 | 0.00017581 |   0.0 |  0.00
Modify  | 0.70869    | 0.70869    | 0.70869    |   0.0 |  0.30
Other   |            | 0.09685    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4130.00 ave        4130 max        4130 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:      214436.0 ave      214436 max      214436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214436
Ave neighs/atom = 53.609000
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 = 332.510253827431, Press = 0.419239697514707
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    -13065.51    -13065.51   -13234.804   -13234.804    327.50968    327.50968    67432.585    67432.585    853.78587    853.78587 
   12000   -13061.761   -13061.761   -13233.423   -13233.423    332.09267    332.09267    67437.573    67437.573    871.55478    871.55478 
Loop time of 237.863 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.363 ns/day, 66.073 hours/ns, 4.204 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    | 236.93     | 236.93     | 236.93     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11586    | 0.11586    | 0.11586    |   0.0 |  0.05
Output  | 0.00017759 | 0.00017759 | 0.00017759 |   0.0 |  0.00
Modify  | 0.71774    | 0.71774    | 0.71774    |   0.0 |  0.30
Other   |            | 0.09736    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4085.00 ave        4085 max        4085 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:      214622.0 ave      214622 max      214622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214622
Ave neighs/atom = 53.655500
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 = 332.730595504136, Press = 10.5374680479566
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   -13061.761   -13061.761   -13233.423   -13233.423    332.09267    332.09267    67437.573    67437.573    871.55478    871.55478 
   13000    -13060.48    -13060.48   -13234.721   -13234.721    337.08073    337.08073    67655.388    67655.388   -1168.8904   -1168.8904 
Loop time of 233.103 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.371 ns/day, 64.751 hours/ns, 4.290 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    | 232.21     | 232.21     | 232.21     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11216    | 0.11216    | 0.11216    |   0.0 |  0.05
Output  | 0.00017862 | 0.00017862 | 0.00017862 |   0.0 |  0.00
Modify  | 0.68258    | 0.68258    | 0.68258    |   0.0 |  0.29
Other   |            | 0.09542    |            |       |  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:      214630.0 ave      214630 max      214630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214630
Ave neighs/atom = 53.657500
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 = 332.905421303564, Press = 6.7626454925875
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    -13060.48    -13060.48   -13234.721   -13234.721    337.08073    337.08073    67655.388    67655.388   -1168.8904   -1168.8904 
   14000   -13061.683   -13061.683   -13232.915   -13232.915    331.25976    331.25976    67615.295    67615.295   -759.64565   -759.64565 
Loop time of 242.442 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.356 ns/day, 67.345 hours/ns, 4.125 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    | 241.5      | 241.5      | 241.5      |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11665    | 0.11665    | 0.11665    |   0.0 |  0.05
Output  | 0.00017775 | 0.00017775 | 0.00017775 |   0.0 |  0.00
Modify  | 0.73265    | 0.73265    | 0.73265    |   0.0 |  0.30
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:        4046.00 ave        4046 max        4046 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:      214404.0 ave      214404 max      214404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214404
Ave neighs/atom = 53.601000
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 = 333.181307553743, Press = -0.953500606222752
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   -13061.683   -13061.683   -13232.915   -13232.915    331.25976    331.25976    67615.295    67615.295   -759.64565   -759.64565 
   15000   -13064.814   -13064.814    -13234.67    -13234.67    328.59802    328.59802    67526.958    67526.958   -21.527548   -21.527548 
Loop time of 236.698 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.365 ns/day, 65.749 hours/ns, 4.225 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    | 235.78     | 235.78     | 235.78     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11294    | 0.11294    | 0.11294    |   0.0 |  0.05
Output  | 0.00017692 | 0.00017692 | 0.00017692 |   0.0 |  0.00
Modify  | 0.7053     | 0.7053     | 0.7053     |   0.0 |  0.30
Other   |            | 0.09633    |            |       |  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:      214472.0 ave      214472 max      214472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214472
Ave neighs/atom = 53.618000
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 = 333.323262229128, Press = -1.22424269747105
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   -13064.814   -13064.814    -13234.67    -13234.67    328.59802    328.59802    67526.958    67526.958   -21.527548   -21.527548 
   16000   -13058.009   -13058.009   -13233.382   -13233.382    339.27259    339.27259    67495.142    67495.142    417.88972    417.88972 
Loop time of 235.92 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.366 ns/day, 65.533 hours/ns, 4.239 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    | 235.01     | 235.01     | 235.01     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11323    | 0.11323    | 0.11323    |   0.0 |  0.05
Output  | 0.00023366 | 0.00023366 | 0.00023366 |   0.0 |  0.00
Modify  | 0.69902    | 0.69902    | 0.69902    |   0.0 |  0.30
Other   |            | 0.09559    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4073.00 ave        4073 max        4073 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:      214464.0 ave      214464 max      214464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214464
Ave neighs/atom = 53.616000
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 = 333.388776175824, Press = -0.189794104570656
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   -13058.009   -13058.009   -13233.382   -13233.382    339.27259    339.27259    67495.142    67495.142    417.88972    417.88972 
   17000   -13068.971   -13068.971   -13237.124   -13237.124    325.30307    325.30307    67399.197    67399.197    1018.8741    1018.8741 
Loop time of 234.488 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.368 ns/day, 65.135 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    | 233.59     | 233.59     | 233.59     |   0.0 | 99.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11338    | 0.11338    | 0.11338    |   0.0 |  0.05
Output  | 0.0001754  | 0.0001754  | 0.0001754  |   0.0 |  0.00
Modify  | 0.69256    | 0.69256    | 0.69256    |   0.0 |  0.30
Other   |            | 0.0954     |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4074.00 ave        4074 max        4074 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:      214534.0 ave      214534 max      214534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214534
Ave neighs/atom = 53.633500
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 = 333.300234367262, Press = 2.13136853795933
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   -13068.971   -13068.971   -13237.124   -13237.124    325.30307    325.30307    67399.197    67399.197    1018.8741    1018.8741 
   18000   -13059.864   -13059.864   -13233.724   -13233.724    336.34241    336.34241    67530.403    67530.403    34.092955    34.092955 
Loop time of 237.077 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.364 ns/day, 65.855 hours/ns, 4.218 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    | 236.16     | 236.16     | 236.16     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11546    | 0.11546    | 0.11546    |   0.0 |  0.05
Output  | 0.00029021 | 0.00029021 | 0.00029021 |   0.0 |  0.00
Modify  | 0.70859    | 0.70859    | 0.70859    |   0.0 |  0.30
Other   |            | 0.09688    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4106.00 ave        4106 max        4106 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:      214648.0 ave      214648 max      214648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214648
Ave neighs/atom = 53.662000
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 = 333.207817622311, Press = 5.33245313862808
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   -13059.864   -13059.864   -13233.724   -13233.724    336.34241    336.34241    67530.403    67530.403    34.092955    34.092955 
   19000   -13061.761   -13061.761    -13233.33    -13233.33    331.91272    331.91272    67635.003    67635.003   -965.80033   -965.80033 
Loop time of 237.994 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.363 ns/day, 66.109 hours/ns, 4.202 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    | 237.07     | 237.07     | 237.07     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11575    | 0.11575    | 0.11575    |   0.0 |  0.05
Output  | 0.00022536 | 0.00022536 | 0.00022536 |   0.0 |  0.00
Modify  | 0.71486    | 0.71486    | 0.71486    |   0.0 |  0.30
Other   |            | 0.09648    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4064.00 ave        4064 max        4064 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:      214486.0 ave      214486 max      214486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214486
Ave neighs/atom = 53.621500
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 = 333.185222770312, Press = 1.7510405735617
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   -13061.761   -13061.761    -13233.33    -13233.33    331.91272    331.91272    67635.003    67635.003   -965.80033   -965.80033 
   20000   -13060.109   -13060.109   -13233.273   -13233.273    334.99722    334.99722    67604.003    67604.003   -638.02064   -638.02064 
Loop time of 236.51 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.365 ns/day, 65.697 hours/ns, 4.228 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    | 235.59     | 235.59     | 235.59     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11472    | 0.11472    | 0.11472    |   0.0 |  0.05
Output  | 0.00017475 | 0.00017475 | 0.00017475 |   0.0 |  0.00
Modify  | 0.70846    | 0.70846    | 0.70846    |   0.0 |  0.30
Other   |            | 0.09633    |            |       |  0.04

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4063.00 ave        4063 max        4063 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:      214408.0 ave      214408 max      214408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214408
Ave neighs/atom = 53.602000
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 = 333.195948305101, Press = -0.633633267355578
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   -13060.109   -13060.109   -13233.273   -13233.273    334.99722    334.99722    67604.003    67604.003   -638.02064   -638.02064 
   21000   -13062.377   -13062.377   -13234.146   -13234.146    332.29919    332.29919    67522.589    67522.589    66.417526    66.417526 
Loop time of 232.978 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.371 ns/day, 64.716 hours/ns, 4.292 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    | 232.08     | 232.08     | 232.08     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11412    | 0.11412    | 0.11412    |   0.0 |  0.05
Output  | 0.00022867 | 0.00022867 | 0.00022867 |   0.0 |  0.00
Modify  | 0.6913     | 0.6913     | 0.6913     |   0.0 |  0.30
Other   |            | 0.09544    |            |       |  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:      214526.0 ave      214526 max      214526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214526
Ave neighs/atom = 53.631500
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 = 333.151431278018, Press = -1.34754518434294
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   -13062.377   -13062.377   -13234.146   -13234.146    332.29919    332.29919    67522.589    67522.589    66.417526    66.417526 
   22000   -13058.454   -13058.454   -13234.275   -13234.275    340.13745    340.13745    67447.265    67447.265    873.48407    873.48407 
Loop time of 235.374 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.367 ns/day, 65.382 hours/ns, 4.249 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    | 234.46     | 234.46     | 234.46     |   0.0 | 99.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11499    | 0.11499    | 0.11499    |   0.0 |  0.05
Output  | 0.0002241  | 0.0002241  | 0.0002241  |   0.0 |  0.00
Modify  | 0.70699    | 0.70699    | 0.70699    |   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:        4045.00 ave        4045 max        4045 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:      214542.0 ave      214542 max      214542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214542
Ave neighs/atom = 53.635500
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
67532.0506739689

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0