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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.6200000196695328*${_u_distance}
variable latticeconst_converted equal 3.6200000196695328*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.62000001966953
Lattice spacing in x,y,z = 3.62 3.62 3.62
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (36.2 36.2 36.2)
  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 (36.2 36.2 36.2)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 63.546*${_u_mass}
variable mass_converted equal 63.546*1

kim_interactions Cu

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

kim interactions Cu
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002
pair_coeff * * Cu
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 63.546

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 47437.9287732722    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9287732722/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9287732722/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 47437.9287732722/(1*1*${_u_distance})
variable      V0_metal equal 47437.9287732722/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 47437.9287732722*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 47437.9287732722 Angstroms^3

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

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_262519520678_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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -14008.467     -14008.467     -14160         -14160          293.15         293.15         47437.929      47437.929      3411.9095      3411.9095    
      1000  -13843.677     -13843.677     -13990.497     -13990.497      284.03325      284.03325      48184.244      48184.244     -1207.9773     -1207.9773    
Loop time of 100.184 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.862 ns/day, 27.829 hours/ns, 9.982 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    | 100.03     | 100.03     | 100.03     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022385   | 0.022385   | 0.022385   |   0.0 |  0.02
Output  | 0.00041544 | 0.00041544 | 0.00041544 |   0.0 |  0.00
Modify  | 0.11931    | 0.11931    | 0.11931    |   0.0 |  0.12
Other   |            | 0.01076    |            |       |  0.01

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

Total # of neighbors = 536000
Ave neighs/atom = 134
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -13843.677     -13843.677     -13990.497     -13990.497      284.03325      284.03325      48184.244      48184.244     -1207.9773     -1207.9773    
      2000  -13856.373     -13856.373     -14007.277     -14007.277      291.93415      291.93415      48065.775      48065.775      593.92857      593.92857    
Loop time of 103.578 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.834 ns/day, 28.772 hours/ns, 9.655 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    | 103.42     | 103.42     | 103.42     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022479   | 0.022479   | 0.022479   |   0.0 |  0.02
Output  | 0.00011029 | 0.00011029 | 0.00011029 |   0.0 |  0.00
Modify  | 0.12269    | 0.12269    | 0.12269    |   0.0 |  0.12
Other   |            | 0.01228    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5843 ave        5843 max        5843 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:       526910 ave      526910 max      526910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 526910
Ave neighs/atom = 131.7275
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -13856.373     -13856.373     -14007.277     -14007.277      291.93415      291.93415      48065.775      48065.775      593.92857      593.92857    
      3000  -13850.734     -13850.734     -14004.13      -14004.13       296.75448      296.75448      48140.829      48140.829     -1260.4206     -1260.4206    
Loop time of 104.11 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.830 ns/day, 28.919 hours/ns, 9.605 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    | 103.95     | 103.95     | 103.95     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021876   | 0.021876   | 0.021876   |   0.0 |  0.02
Output  | 7.97e-05   | 7.97e-05   | 7.97e-05   |   0.0 |  0.00
Modify  | 0.12175    | 0.12175    | 0.12175    |   0.0 |  0.12
Other   |            | 0.0112     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       529848 ave      529848 max      529848 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529848
Ave neighs/atom = 132.462
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -13850.734     -13850.734     -14004.13      -14004.13       296.75448      296.75448      48140.829      48140.829     -1260.4206     -1260.4206    
      4000  -13855.963     -13855.963     -14004.222     -14004.222      286.81768      286.81768      48067.854      48067.854      778.23893      778.23893    
Loop time of 104.182 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.829 ns/day, 28.939 hours/ns, 9.599 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    | 104.03     | 104.03     | 104.03     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021929   | 0.021929   | 0.021929   |   0.0 |  0.02
Output  | 0.00010257 | 0.00010257 | 0.00010257 |   0.0 |  0.00
Modify  | 0.12208    | 0.12208    | 0.12208    |   0.0 |  0.12
Other   |            | 0.01093    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       528846 ave      528846 max      528846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528846
Ave neighs/atom = 132.2115
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -13855.963     -13855.963     -14004.222     -14004.222      286.81768      286.81768      48067.854      48067.854      778.23893      778.23893    
      5000  -13848.849     -13848.849     -14003.421     -14003.421      299.02999      299.02999      48119.439      48119.439     -378.22624     -378.22624    
Loop time of 104.085 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.830 ns/day, 28.912 hours/ns, 9.608 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    | 103.93     | 103.93     | 103.93     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022065   | 0.022065   | 0.022065   |   0.0 |  0.02
Output  | 5.8129e-05 | 5.8129e-05 | 5.8129e-05 |   0.0 |  0.00
Modify  | 0.12203    | 0.12203    | 0.12203    |   0.0 |  0.12
Other   |            | 0.01093    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       529346 ave      529346 max      529346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529346
Ave neighs/atom = 132.3365
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 = 296.46776121146, Press = 606.792275098285
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -13848.849     -13848.849     -14003.421     -14003.421      299.02999      299.02999      48119.439      48119.439     -378.22624     -378.22624    
      6000  -13856.989     -13856.989     -14010.177     -14010.177      296.35227      296.35227      48082.446      48082.446     -11.386753     -11.386753    
Loop time of 104.027 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.831 ns/day, 28.896 hours/ns, 9.613 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    | 103.87     | 103.87     | 103.87     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022018   | 0.022018   | 0.022018   |   0.0 |  0.02
Output  | 5.8299e-05 | 5.8299e-05 | 5.8299e-05 |   0.0 |  0.00
Modify  | 0.12611    | 0.12611    | 0.12611    |   0.0 |  0.12
Other   |            | 0.01093    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5843 ave        5843 max        5843 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:       529150 ave      529150 max      529150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529150
Ave neighs/atom = 132.2875
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.290894030416, Press = -16.754161314575
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -13856.989     -13856.989     -14010.177     -14010.177      296.35227      296.35227      48082.446      48082.446     -11.386753     -11.386753    
      7000  -13849.128     -13849.128     -14001.189     -14001.189      294.17152      294.17152      48110.127      48110.127     -38.69247      -38.69247     
Loop time of 104.336 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.828 ns/day, 28.982 hours/ns, 9.584 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    | 104.18     | 104.18     | 104.18     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021851   | 0.021851   | 0.021851   |   0.0 |  0.02
Output  | 5.2699e-05 | 5.2699e-05 | 5.2699e-05 |   0.0 |  0.00
Modify  | 0.12408    | 0.12408    | 0.12408    |   0.0 |  0.12
Other   |            | 0.01091    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       530400 ave      530400 max      530400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 530400
Ave neighs/atom = 132.6
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.276139031237, Press = 28.9912646893607
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -13849.128     -13849.128     -14001.189     -14001.189      294.17152      294.17152      48110.127      48110.127     -38.69247      -38.69247     
      8000  -13853.327     -13853.327     -14003.613     -14003.613      290.7388       290.7388       48097.636      48097.636      37.471633      37.471633    
Loop time of 103.912 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.831 ns/day, 28.864 hours/ns, 9.624 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    | 103.76     | 103.76     | 103.76     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021872   | 0.021872   | 0.021872   |   0.0 |  0.02
Output  | 6.8689e-05 | 6.8689e-05 | 6.8689e-05 |   0.0 |  0.00
Modify  | 0.12411    | 0.12411    | 0.12411    |   0.0 |  0.12
Other   |            | 0.01088    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       529158 ave      529158 max      529158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529158
Ave neighs/atom = 132.2895
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.189120520326, Press = -4.34581377566483
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -13853.327     -13853.327     -14003.613     -14003.613      290.7388       290.7388       48097.636      48097.636      37.471633      37.471633    
      9000  -13849.871     -13849.871     -14002.474     -14002.474      295.22156      295.22156      48078.018      48078.018      727.31815      727.31815    
Loop time of 104.338 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.828 ns/day, 28.983 hours/ns, 9.584 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    | 104.18     | 104.18     | 104.18     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022046   | 0.022046   | 0.022046   |   0.0 |  0.02
Output  | 6.412e-05  | 6.412e-05  | 6.412e-05  |   0.0 |  0.00
Modify  | 0.12549    | 0.12549    | 0.12549    |   0.0 |  0.12
Other   |            | 0.01097    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5843 ave        5843 max        5843 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:       529124 ave      529124 max      529124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529124
Ave neighs/atom = 132.281
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.394403592414, Press = 16.0027139636158
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -13849.871     -13849.871     -14002.474     -14002.474      295.22156      295.22156      48078.018      48078.018      727.31815      727.31815    
     10000  -13856.857     -13856.857     -14003.67      -14003.67       284.01919      284.01919      48139.025      48139.025     -1260.6563     -1260.6563    
Loop time of 104.587 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.826 ns/day, 29.052 hours/ns, 9.561 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    | 104.43     | 104.43     | 104.43     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022108   | 0.022108   | 0.022108   |   0.0 |  0.02
Output  | 7.6814e-05 | 7.6814e-05 | 7.6814e-05 |   0.0 |  0.00
Modify  | 0.12463    | 0.12463    | 0.12463    |   0.0 |  0.12
Other   |            | 0.01097    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       529316 ave      529316 max      529316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529316
Ave neighs/atom = 132.329
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.126644542016, Press = -2.07821180808308
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -13856.857     -13856.857     -14003.67      -14003.67       284.01919      284.01919      48139.025      48139.025     -1260.6563     -1260.6563    
     11000  -13852.83      -13852.83      -14004.998     -14004.998      294.37987      294.37987      48051.897      48051.897      1234.2616      1234.2616    
Loop time of 104.363 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.828 ns/day, 28.990 hours/ns, 9.582 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    | 104.21     | 104.21     | 104.21     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022022   | 0.022022   | 0.022022   |   0.0 |  0.02
Output  | 5.4923e-05 | 5.4923e-05 | 5.4923e-05 |   0.0 |  0.00
Modify  | 0.12435    | 0.12435    | 0.12435    |   0.0 |  0.12
Other   |            | 0.01091    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       529092 ave      529092 max      529092 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529092
Ave neighs/atom = 132.273
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.069764117161, Press = 9.09739486232384
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -13852.83      -13852.83      -14004.998     -14004.998      294.37987      294.37987      48051.897      48051.897      1234.2616      1234.2616    
     12000  -13846.811     -13846.811     -13998.094     -13998.094      292.66729      292.66729      48166.948      48166.948     -1291.9949     -1291.9949    
Loop time of 104.606 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.826 ns/day, 29.057 hours/ns, 9.560 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    | 104.45     | 104.45     | 104.45     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022117   | 0.022117   | 0.022117   |   0.0 |  0.02
Output  | 6.9992e-05 | 6.9992e-05 | 6.9992e-05 |   0.0 |  0.00
Modify  | 0.12601    | 0.12601    | 0.12601    |   0.0 |  0.12
Other   |            | 0.01091    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       529604 ave      529604 max      529604 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529604
Ave neighs/atom = 132.401
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.028428994527, Press = 1.03067440694591
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -13846.811     -13846.811     -13998.094     -13998.094      292.66729      292.66729      48166.948      48166.948     -1291.9949     -1291.9949    
     13000  -13854.844     -13854.844     -14005.245     -14005.245      290.96079      290.96079      48060.102      48060.102      905.5152       905.5152     
Loop time of 104.339 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.828 ns/day, 28.983 hours/ns, 9.584 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    | 104.18     | 104.18     | 104.18     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022194   | 0.022194   | 0.022194   |   0.0 |  0.02
Output  | 6.8709e-05 | 6.8709e-05 | 6.8709e-05 |   0.0 |  0.00
Modify  | 0.12607    | 0.12607    | 0.12607    |   0.0 |  0.12
Other   |            | 0.01091    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       528326 ave      528326 max      528326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528326
Ave neighs/atom = 132.0815
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.200573689418, Press = 3.91105176163714
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -13854.844     -13854.844     -14005.245     -14005.245      290.96079      290.96079      48060.102      48060.102      905.5152       905.5152     
     14000  -13852.621     -13852.621     -14003.769     -14003.769      292.40561      292.40561      48127.75       48127.75      -799.08896     -799.08896    
Loop time of 104.368 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.828 ns/day, 28.991 hours/ns, 9.582 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    | 104.21     | 104.21     | 104.21     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022002   | 0.022002   | 0.022002   |   0.0 |  0.02
Output  | 0.00013425 | 0.00013425 | 0.00013425 |   0.0 |  0.00
Modify  | 0.12545    | 0.12545    | 0.12545    |   0.0 |  0.12
Other   |            | 0.01093    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       529808 ave      529808 max      529808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529808
Ave neighs/atom = 132.452
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.218552624663, Press = 2.67420284224354
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -13852.621     -13852.621     -14003.769     -14003.769      292.40561      292.40561      48127.75       48127.75      -799.08896     -799.08896    
     15000  -13858.129     -13858.129     -14006.909     -14006.909      287.82529      287.82529      48056.189      48056.189      825.26627      825.26627    
Loop time of 104.435 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.827 ns/day, 29.010 hours/ns, 9.575 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    | 104.28     | 104.28     | 104.28     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021939   | 0.021939   | 0.021939   |   0.0 |  0.02
Output  | 5.331e-05  | 5.331e-05  | 5.331e-05  |   0.0 |  0.00
Modify  | 0.12579    | 0.12579    | 0.12579    |   0.0 |  0.12
Other   |            | 0.01087    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       529142 ave      529142 max      529142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529142
Ave neighs/atom = 132.2855
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.009857148328, Press = 3.79813701503101
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -13858.129     -13858.129     -14006.909     -14006.909      287.82529      287.82529      48056.189      48056.189      825.26627      825.26627    
     16000  -13851.294     -13851.294     -14002.402     -14002.402      292.32811      292.32811      48113.44       48113.44      -258.76685     -258.76685    
Loop time of 104.485 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.827 ns/day, 29.024 hours/ns, 9.571 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    | 104.33     | 104.33     | 104.33     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022095   | 0.022095   | 0.022095   |   0.0 |  0.02
Output  | 6.7707e-05 | 6.7707e-05 | 6.7707e-05 |   0.0 |  0.00
Modify  | 0.12453    | 0.12453    | 0.12453    |   0.0 |  0.12
Other   |            | 0.011      |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       529872 ave      529872 max      529872 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529872
Ave neighs/atom = 132.468
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.866000049183, Press = 1.65089474012351
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -13851.294     -13851.294     -14002.402     -14002.402      292.32811      292.32811      48113.44       48113.44      -258.76685     -258.76685    
     17000  -13852.908     -13852.908     -14005.788     -14005.788      295.75729      295.75729      48078.261      48078.261      388.62496      388.62496    
Loop time of 103.652 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.834 ns/day, 28.792 hours/ns, 9.648 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    | 103.49     | 103.49     | 103.49     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022207   | 0.022207   | 0.022207   |   0.0 |  0.02
Output  | 5.5214e-05 | 5.5214e-05 | 5.5214e-05 |   0.0 |  0.00
Modify  | 0.12505    | 0.12505    | 0.12505    |   0.0 |  0.12
Other   |            | 0.01256    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       529284 ave      529284 max      529284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529284
Ave neighs/atom = 132.321
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.834217601453, Press = 2.63650653803953
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -13852.908     -13852.908     -14005.788     -14005.788      295.75729      295.75729      48078.261      48078.261      388.62496      388.62496    
     18000  -13853.63      -13853.63      -14004.699     -14004.699      292.25263      292.25263      48106.157      48106.157     -286.1249      -286.1249     
Loop time of 104.126 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.830 ns/day, 28.924 hours/ns, 9.604 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    | 103.96     | 103.96     | 103.96     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023169   | 0.023169   | 0.023169   |   0.0 |  0.02
Output  | 5.3501e-05 | 5.3501e-05 | 5.3501e-05 |   0.0 |  0.00
Modify  | 0.12811    | 0.12811    | 0.12811    |   0.0 |  0.12
Other   |            | 0.01277    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       529312 ave      529312 max      529312 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529312
Ave neighs/atom = 132.328
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.005129129632, Press = 2.28340857461243
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -13853.63      -13853.63      -14004.699     -14004.699      292.25263      292.25263      48106.157      48106.157     -286.1249      -286.1249     
     19000  -13848.054     -13848.054     -14004.434     -14004.434      302.52766      302.52766      48102.269      48102.269      33.017773      33.017773    
Loop time of 104.298 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.828 ns/day, 28.972 hours/ns, 9.588 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    | 104.14     | 104.14     | 104.14     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022809   | 0.022809   | 0.022809   |   0.0 |  0.02
Output  | 0.00015193 | 0.00015193 | 0.00015193 |   0.0 |  0.00
Modify  | 0.12612    | 0.12612    | 0.12612    |   0.0 |  0.12
Other   |            | 0.01281    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       529442 ave      529442 max      529442 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529442
Ave neighs/atom = 132.3605
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.080382010413, Press = 1.55902670419775
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -13848.054     -13848.054     -14004.434     -14004.434      302.52766      302.52766      48102.269      48102.269      33.017773      33.017773    
     20000  -13854.396     -13854.396     -14004.089     -14004.089      289.5922       289.5922       48092.474      48092.474      57.990986      57.990986    
Loop time of 103.931 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.831 ns/day, 28.870 hours/ns, 9.622 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    | 103.77     | 103.77     | 103.77     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023636   | 0.023636   | 0.023636   |   0.0 |  0.02
Output  | 5.3681e-05 | 5.3681e-05 | 5.3681e-05 |   0.0 |  0.00
Modify  | 0.12753    | 0.12753    | 0.12753    |   0.0 |  0.12
Other   |            | 0.01299    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       529564 ave      529564 max      529564 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529564
Ave neighs/atom = 132.391
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.136720552748, Press = 2.00052265129458
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -13854.396     -13854.396     -14004.089     -14004.089      289.5922       289.5922       48092.474      48092.474      57.990986      57.990986    
     21000  -13850.89      -13850.89      -14005.918     -14005.918      299.91227      299.91227      48108.349      48108.349     -302.54779     -302.54779    
Loop time of 103.849 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.832 ns/day, 28.847 hours/ns, 9.629 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    | 103.69     | 103.69     | 103.69     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022746   | 0.022746   | 0.022746   |   0.0 |  0.02
Output  | 0.00012526 | 0.00012526 | 0.00012526 |   0.0 |  0.00
Modify  | 0.12667    | 0.12667    | 0.12667    |   0.0 |  0.12
Other   |            | 0.01232    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       529170 ave      529170 max      529170 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529170
Ave neighs/atom = 132.2925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.168828742738, Press = 0.750496604455304
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -13850.89      -13850.89      -14005.918     -14005.918      299.91227      299.91227      48108.349      48108.349     -302.54779     -302.54779    
     22000  -13857.256     -13857.256     -14006.938     -14006.938      289.5698       289.5698       48085.789      48085.789      26.881445      26.881445    
Loop time of 103.933 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.831 ns/day, 28.870 hours/ns, 9.622 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    | 103.77     | 103.77     | 103.77     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022869   | 0.022869   | 0.022869   |   0.0 |  0.02
Output  | 6.7697e-05 | 6.7697e-05 | 6.7697e-05 |   0.0 |  0.00
Modify  | 0.12647    | 0.12647    | 0.12647    |   0.0 |  0.12
Other   |            | 0.01277    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       529530 ave      529530 max      529530 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529530
Ave neighs/atom = 132.3825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.147521404761, Press = 1.36759084311324
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -13857.256     -13857.256     -14006.938     -14006.938      289.5698       289.5698       48085.789      48085.789      26.881445      26.881445    
     23000  -13851.133     -13851.133     -14006.295     -14006.295      300.17138      300.17138      48115.13       48115.13      -551.27449     -551.27449    
Loop time of 103.706 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.833 ns/day, 28.807 hours/ns, 9.643 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    | 103.54     | 103.54     | 103.54     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023014   | 0.023014   | 0.023014   |   0.0 |  0.02
Output  | 5.5394e-05 | 5.5394e-05 | 5.5394e-05 |   0.0 |  0.00
Modify  | 0.12658    | 0.12658    | 0.12658    |   0.0 |  0.12
Other   |            | 0.01289    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5842 ave        5842 max        5842 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:       529340 ave      529340 max      529340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529340
Ave neighs/atom = 132.335
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.063592576433, Press = 0.351946537208036
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -13851.133     -13851.133     -14006.295     -14006.295      300.17138      300.17138      48115.13       48115.13      -551.27449     -551.27449    
     24000  -13857.832     -13857.832     -14006.514     -14006.514      287.63464      287.63464      48072.645      48072.645      440.71203      440.71203    
Loop time of 103.897 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.832 ns/day, 28.860 hours/ns, 9.625 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    | 103.73     | 103.73     | 103.73     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022718   | 0.022718   | 0.022718   |   0.0 |  0.02
Output  | 0.00011032 | 0.00011032 | 0.00011032 |   0.0 |  0.00
Modify  | 0.12752    | 0.12752    | 0.12752    |   0.0 |  0.12
Other   |            | 0.01232    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       529406 ave      529406 max      529406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529406
Ave neighs/atom = 132.3515
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.019809144885, Press = 1.87466331756785
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -13857.832     -13857.832     -14006.514     -14006.514      287.63464      287.63464      48072.645      48072.645      440.71203      440.71203    
     25000  -13851.959     -13851.959     -14000.579     -14000.579      287.51429      287.51429      48121.42       48121.42      -355.88709     -355.88709    
Loop time of 103.822 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.832 ns/day, 28.840 hours/ns, 9.632 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    | 103.66     | 103.66     | 103.66     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02275    | 0.02275    | 0.02275    |   0.0 |  0.02
Output  | 0.0001384  | 0.0001384  | 0.0001384  |   0.0 |  0.00
Modify  | 0.12617    | 0.12617    | 0.12617    |   0.0 |  0.12
Other   |            | 0.01226    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5847 ave        5847 max        5847 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:       529410 ave      529410 max      529410 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529410
Ave neighs/atom = 132.3525
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.938866887503, Press = -0.394381009471569
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -13851.959     -13851.959     -14000.579     -14000.579      287.51429      287.51429      48121.42       48121.42      -355.88709     -355.88709    
     26000  -13847.127     -13847.127     -14003.154     -14003.154      301.84504      301.84504      48055.944      48055.944      1374.9122      1374.9122    
Loop time of 103.674 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.833 ns/day, 28.798 hours/ns, 9.646 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    | 103.51     | 103.51     | 103.51     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023181   | 0.023181   | 0.023181   |   0.0 |  0.02
Output  | 5.3601e-05 | 5.3601e-05 | 5.3601e-05 |   0.0 |  0.00
Modify  | 0.12694    | 0.12694    | 0.12694    |   0.0 |  0.12
Other   |            | 0.01254    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 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:       528692 ave      528692 max      528692 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 528692
Ave neighs/atom = 132.173
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.925016178972, Press = 2.37751524111039
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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -13847.127     -13847.127     -14003.154     -14003.154      301.84504      301.84504      48055.944      48055.944      1374.9122      1374.9122    
     27000  -13855.255     -13855.255     -14004.775     -14004.775      289.25615      289.25615      48178.581      48178.581     -2356.1445     -2356.1445    
Loop time of 103.751 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.833 ns/day, 28.820 hours/ns, 9.638 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    | 103.59     | 103.59     | 103.59     |   0.0 | 99.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022934   | 0.022934   | 0.022934   |   0.0 |  0.02
Output  | 6.9681e-05 | 6.9681e-05 | 6.9681e-05 |   0.0 |  0.00
Modify  | 0.12797    | 0.12797    | 0.12797    |   0.0 |  0.12
Other   |            | 0.01229    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5842 ave        5842 max        5842 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:       529266 ave      529266 max      529266 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 529266
Ave neighs/atom = 132.3165
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
48097.4540799211

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0