# 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 0 0) 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 0 0) to (40.499858 40.499858 40.499858)
  create_atoms CPU = 0.001 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_002
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_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 41.182 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.098 ns/day, 11.439 hours/ns, 24.282 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.037     | 41.037     | 41.037     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015278   | 0.015278   | 0.015278   |   0.0 |  0.04
Output  | 0.00013957 | 0.00013957 | 0.00013957 |   0.0 |  0.00
Modify  | 0.11962    | 0.11962    | 0.11962    |   0.0 |  0.29
Other   |            | 0.009561   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           3813 ave        3813 max        3813 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       216000 ave      216000 max      216000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 216000
Ave neighs/atom = 54
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 45.5755 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.896 ns/day, 12.660 hours/ns, 21.942 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.432     | 45.432     | 45.432     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.016176   | 0.016176   | 0.016176   |   0.0 |  0.04
Output  | 4.801e-05  | 4.801e-05  | 4.801e-05  |   0.0 |  0.00
Modify  | 0.11805    | 0.11805    | 0.11805    |   0.0 |  0.26
Other   |            | 0.009522   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4085 ave        4085 max        4085 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214298 ave      214298 max      214298 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214298
Ave neighs/atom = 53.5745
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 45.9123 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.882 ns/day, 12.753 hours/ns, 21.781 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.768     | 45.768     | 45.768     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.016251   | 0.016251   | 0.016251   |   0.0 |  0.04
Output  | 5.5475e-05 | 5.5475e-05 | 5.5475e-05 |   0.0 |  0.00
Modify  | 0.11871    | 0.11871    | 0.11871    |   0.0 |  0.26
Other   |            | 0.009479   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4054 ave        4054 max        4054 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214556 ave      214556 max      214556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214556
Ave neighs/atom = 53.639
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 46.2075 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.870 ns/day, 12.835 hours/ns, 21.642 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.063     | 46.063     | 46.063     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.016218   | 0.016218   | 0.016218   |   0.0 |  0.04
Output  | 5.0885e-05 | 5.0885e-05 | 5.0885e-05 |   0.0 |  0.00
Modify  | 0.11886    | 0.11886    | 0.11886    |   0.0 |  0.26
Other   |            | 0.009563   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4079 ave        4079 max        4079 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214430 ave      214430 max      214430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214430
Ave neighs/atom = 53.6075
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 45.8199 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.886 ns/day, 12.728 hours/ns, 21.825 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.676     | 45.676     | 45.676     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015955   | 0.015955   | 0.015955   |   0.0 |  0.03
Output  | 5.5103e-05 | 5.5103e-05 | 5.5103e-05 |   0.0 |  0.00
Modify  | 0.11862    | 0.11862    | 0.11862    |   0.0 |  0.26
Other   |            | 0.009491   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4036 ave        4036 max        4036 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214412 ave      214412 max      214412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214412
Ave neighs/atom = 53.603
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 45.9631 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.880 ns/day, 12.768 hours/ns, 21.757 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.815     | 45.815     | 45.815     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.016137   | 0.016137   | 0.016137   |   0.0 |  0.04
Output  | 4.1829e-05 | 4.1829e-05 | 4.1829e-05 |   0.0 |  0.00
Modify  | 0.1221     | 0.1221     | 0.1221     |   0.0 |  0.27
Other   |            | 0.009532   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4103 ave        4103 max        4103 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214404 ave      214404 max      214404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214404
Ave neighs/atom = 53.601
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 45.9866 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.879 ns/day, 12.774 hours/ns, 21.745 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.839     | 45.839     | 45.839     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015935   | 0.015935   | 0.015935   |   0.0 |  0.03
Output  | 3.165e-05  | 3.165e-05  | 3.165e-05  |   0.0 |  0.00
Modify  | 0.1219     | 0.1219     | 0.1219     |   0.0 |  0.27
Other   |            | 0.00944    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4075 ave        4075 max        4075 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214516 ave      214516 max      214516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214516
Ave neighs/atom = 53.629
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 45.9089 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.882 ns/day, 12.752 hours/ns, 21.782 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.762     | 45.762     | 45.762     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015707   | 0.015707   | 0.015707   |   0.0 |  0.03
Output  | 5.6066e-05 | 5.6066e-05 | 5.6066e-05 |   0.0 |  0.00
Modify  | 0.12188    | 0.12188    | 0.12188    |   0.0 |  0.27
Other   |            | 0.009354   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4036 ave        4036 max        4036 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214470 ave      214470 max      214470 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214470
Ave neighs/atom = 53.6175
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 45.9165 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.882 ns/day, 12.755 hours/ns, 21.779 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.769     | 45.769     | 45.769     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015992   | 0.015992   | 0.015992   |   0.0 |  0.03
Output  | 4.5406e-05 | 4.5406e-05 | 4.5406e-05 |   0.0 |  0.00
Modify  | 0.12239    | 0.12239    | 0.12239    |   0.0 |  0.27
Other   |            | 0.009412   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4067 ave        4067 max        4067 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214424 ave      214424 max      214424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214424
Ave neighs/atom = 53.606
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 46.1862 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.871 ns/day, 12.830 hours/ns, 21.651 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.038     | 46.038     | 46.038     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015977   | 0.015977   | 0.015977   |   0.0 |  0.03
Output  | 4.0556e-05 | 4.0556e-05 | 4.0556e-05 |   0.0 |  0.00
Modify  | 0.12273    | 0.12273    | 0.12273    |   0.0 |  0.27
Other   |            | 0.009433   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4056 ave        4056 max        4056 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214634 ave      214634 max      214634 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214634
Ave neighs/atom = 53.6585
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 46.4191 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.861 ns/day, 12.894 hours/ns, 21.543 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 46.27      | 46.27      | 46.27      |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.016224   | 0.016224   | 0.016224   |   0.0 |  0.03
Output  | 5.1657e-05 | 5.1657e-05 | 5.1657e-05 |   0.0 |  0.00
Modify  | 0.12326    | 0.12326    | 0.12326    |   0.0 |  0.27
Other   |            | 0.009465   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4130 ave        4130 max        4130 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214436 ave      214436 max      214436 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214436
Ave neighs/atom = 53.609
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 46.0893 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.875 ns/day, 12.803 hours/ns, 21.697 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.941     | 45.941     | 45.941     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015992   | 0.015992   | 0.015992   |   0.0 |  0.03
Output  | 3.4906e-05 | 3.4906e-05 | 3.4906e-05 |   0.0 |  0.00
Modify  | 0.12285    | 0.12285    | 0.12285    |   0.0 |  0.27
Other   |            | 0.0094     |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4085 ave        4085 max        4085 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214622 ave      214622 max      214622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214622
Ave neighs/atom = 53.6555
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 45.8116 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.886 ns/day, 12.725 hours/ns, 21.829 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.665     | 45.665     | 45.665     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015847   | 0.015847   | 0.015847   |   0.0 |  0.03
Output  | 6.1125e-05 | 6.1125e-05 | 6.1125e-05 |   0.0 |  0.00
Modify  | 0.12144    | 0.12144    | 0.12144    |   0.0 |  0.27
Other   |            | 0.009416   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4061 ave        4061 max        4061 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214630 ave      214630 max      214630 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214630
Ave neighs/atom = 53.6575
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 45.7537 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.888 ns/day, 12.709 hours/ns, 21.856 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.607     | 45.607     | 45.607     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015706   | 0.015706   | 0.015706   |   0.0 |  0.03
Output  | 7.941e-05  | 7.941e-05  | 7.941e-05  |   0.0 |  0.00
Modify  | 0.12169    | 0.12169    | 0.12169    |   0.0 |  0.27
Other   |            | 0.009296   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4046 ave        4046 max        4046 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214404 ave      214404 max      214404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214404
Ave neighs/atom = 53.601
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 45.8125 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.886 ns/day, 12.726 hours/ns, 21.828 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.666     | 45.666     | 45.666     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015689   | 0.015689   | 0.015689   |   0.0 |  0.03
Output  | 6.0594e-05 | 6.0594e-05 | 6.0594e-05 |   0.0 |  0.00
Modify  | 0.1216     | 0.1216     | 0.1216     |   0.0 |  0.27
Other   |            | 0.009428   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4032 ave        4032 max        4032 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214472 ave      214472 max      214472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214472
Ave neighs/atom = 53.618
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 45.8456 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.885 ns/day, 12.735 hours/ns, 21.812 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.699     | 45.699     | 45.699     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015967   | 0.015967   | 0.015967   |   0.0 |  0.03
Output  | 3.1509e-05 | 3.1509e-05 | 3.1509e-05 |   0.0 |  0.00
Modify  | 0.12157    | 0.12157    | 0.12157    |   0.0 |  0.27
Other   |            | 0.009394   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4073 ave        4073 max        4073 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214464 ave      214464 max      214464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214464
Ave neighs/atom = 53.616
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 45.7822 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.887 ns/day, 12.717 hours/ns, 21.843 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.635     | 45.635     | 45.635     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01583    | 0.01583    | 0.01583    |   0.0 |  0.03
Output  | 5.6066e-05 | 5.6066e-05 | 5.6066e-05 |   0.0 |  0.00
Modify  | 0.12156    | 0.12156    | 0.12156    |   0.0 |  0.27
Other   |            | 0.009346   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4074 ave        4074 max        4074 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214534 ave      214534 max      214534 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214534
Ave neighs/atom = 53.6335
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 45.683 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.891 ns/day, 12.690 hours/ns, 21.890 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.536     | 45.536     | 45.536     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.016012   | 0.016012   | 0.016012   |   0.0 |  0.04
Output  | 6.2788e-05 | 6.2788e-05 | 6.2788e-05 |   0.0 |  0.00
Modify  | 0.12141    | 0.12141    | 0.12141    |   0.0 |  0.27
Other   |            | 0.009435   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4106 ave        4106 max        4106 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214648 ave      214648 max      214648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214648
Ave neighs/atom = 53.662
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 45.619 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.894 ns/day, 12.672 hours/ns, 21.921 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.472     | 45.472     | 45.472     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015877   | 0.015877   | 0.015877   |   0.0 |  0.03
Output  | 4.0867e-05 | 4.0867e-05 | 4.0867e-05 |   0.0 |  0.00
Modify  | 0.12142    | 0.12142    | 0.12142    |   0.0 |  0.27
Other   |            | 0.00935    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4064 ave        4064 max        4064 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214486 ave      214486 max      214486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214486
Ave neighs/atom = 53.6215
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 45.7853 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.887 ns/day, 12.718 hours/ns, 21.841 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.639     | 45.639     | 45.639     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015815   | 0.015815   | 0.015815   |   0.0 |  0.03
Output  | 4.7139e-05 | 4.7139e-05 | 4.7139e-05 |   0.0 |  0.00
Modify  | 0.12152    | 0.12152    | 0.12152    |   0.0 |  0.27
Other   |            | 0.009316   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4063 ave        4063 max        4063 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214408 ave      214408 max      214408 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214408
Ave neighs/atom = 53.602
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 45.7166 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.890 ns/day, 12.699 hours/ns, 21.874 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.57      | 45.57      | 45.57      |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015854   | 0.015854   | 0.015854   |   0.0 |  0.03
Output  | 7.1655e-05 | 7.1655e-05 | 7.1655e-05 |   0.0 |  0.00
Modify  | 0.12158    | 0.12158    | 0.12158    |   0.0 |  0.27
Other   |            | 0.009356   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4088 ave        4088 max        4088 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214526 ave      214526 max      214526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214526
Ave neighs/atom = 53.6315
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
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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 45.5755 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.896 ns/day, 12.660 hours/ns, 21.942 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 45.429     | 45.429     | 45.429     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.015811   | 0.015811   | 0.015811   |   0.0 |  0.03
Output  | 4.0947e-05 | 4.0947e-05 | 4.0947e-05 |   0.0 |  0.00
Modify  | 0.12116    | 0.12116    | 0.12116    |   0.0 |  0.27
Other   |            | 0.009295   |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           4045 ave        4045 max        4045 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       214542 ave      214542 max      214542 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 214542
Ave neighs/atom = 53.6355
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