# 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 5.658032611012459*${_u_distance}
variable latticeconst_converted equal 5.658032611012459*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.65803261101246
Lattice spacing in x,y,z = 5.6580326 5.6580326 5.6580326
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (56.580326 56.580326 56.580326)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  using lattice units in orthogonal box = (0 0 0) to (56.580326 56.580326 56.580326)
  create_atoms CPU = 0.008 seconds

variable mass_converted equal 72.64*${_u_mass}
variable mass_converted equal 72.64*1

kim_interactions Ge

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

kim interactions Ge
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimShinLee_2008_Ge__MO_657096500078_001
pair_coeff * * Ge
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 72.64

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 181132.482255555    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 181132.482255555/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 181132.482255555/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 181132.482255555/(1*1*${_u_distance})
variable      V0_metal equal 181132.482255555/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 181132.482255555*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 181132.482255555 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_657096500078_001#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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.683 | 4.683 | 4.683 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -30455.539     -30455.539     -30800         -30800          333.15         333.15         181132.48      181132.48      2031.2481      2031.2481    
      1000  -30080.453     -30080.453     -30453.15      -30453.15       360.45903      360.45903      182553.75      182553.75     -590.09168     -590.09168    
Loop time of 126.749 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.682 ns/day, 35.208 hours/ns, 7.890 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 124.99     | 124.99     | 124.99     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20873    | 0.20873    | 0.20873    |   0.0 |  0.16
Output  | 0.0002927  | 0.0002927  | 0.0002927  |   0.0 |  0.00
Modify  | 1.3876     | 1.3876     | 1.3876     |   0.0 |  1.09
Other   |            | 0.1654     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       368000 ave      368000 max      368000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 368000
Ave neighs/atom = 46
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -30080.453     -30080.453     -30453.15      -30453.15       360.45903      360.45903      182553.75      182553.75     -590.09168     -590.09168    
      2000  -30116.915     -30116.915     -30466.053     -30466.053      337.67401      337.67401      182500.36      182500.36     -315.40415     -315.40415    
Loop time of 122.555 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.705 ns/day, 34.043 hours/ns, 8.160 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.89     | 120.89     | 120.89     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20574    | 0.20574    | 0.20574    |   0.0 |  0.17
Output  | 0.00028459 | 0.00028459 | 0.00028459 |   0.0 |  0.00
Modify  | 1.2993     | 1.2993     | 1.2993     |   0.0 |  1.06
Other   |            | 0.1594     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367972 ave      367972 max      367972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367972
Ave neighs/atom = 45.9965
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -30116.915     -30116.915     -30466.053     -30466.053      337.67401      337.67401      182500.36      182500.36     -315.40415     -315.40415    
      3000  -30097.289     -30097.289     -30445.512     -30445.512      336.78813      336.78813      182437.48      182437.48      126.60782      126.60782    
Loop time of 122.411 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.706 ns/day, 34.003 hours/ns, 8.169 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.75     | 120.75     | 120.75     |   0.0 | 98.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20284    | 0.20284    | 0.20284    |   0.0 |  0.17
Output  | 0.00028167 | 0.00028167 | 0.00028167 |   0.0 |  0.00
Modify  | 1.2957     | 1.2957     | 1.2957     |   0.0 |  1.06
Other   |            | 0.1598     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367966 ave      367966 max      367966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367966
Ave neighs/atom = 45.99575
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -30097.289     -30097.289     -30445.512     -30445.512      336.78813      336.78813      182437.48      182437.48      126.60782      126.60782    
      4000  -30109.731     -30109.731     -30460.434     -30460.434      339.18764      339.18764      182388.7       182388.7       267.6801       267.6801     
Loop time of 124.367 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.695 ns/day, 34.546 hours/ns, 8.041 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.67     | 122.67     | 122.67     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20247    | 0.20247    | 0.20247    |   0.0 |  0.16
Output  | 0.00028472 | 0.00028472 | 0.00028472 |   0.0 |  0.00
Modify  | 1.3261     | 1.3261     | 1.3261     |   0.0 |  1.07
Other   |            | 0.1628     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367970 ave      367970 max      367970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367970
Ave neighs/atom = 45.99625
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -30109.731     -30109.731     -30460.434     -30460.434      339.18764      339.18764      182388.7       182388.7       267.6801       267.6801     
      5000  -30103.487     -30103.487     -30445.834     -30445.834      331.10592      331.10592      182590.28      182590.28     -581.04301     -581.04301    
Loop time of 122.52 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.705 ns/day, 34.033 hours/ns, 8.162 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.86     | 120.86     | 120.86     |   0.0 | 98.64
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20478    | 0.20478    | 0.20478    |   0.0 |  0.17
Output  | 0.00024296 | 0.00024296 | 0.00024296 |   0.0 |  0.00
Modify  | 1.3004     | 1.3004     | 1.3004     |   0.0 |  1.06
Other   |            | 0.1585     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367970 ave      367970 max      367970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367970
Ave neighs/atom = 45.99625
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 = 338.548457342299, Press = -62.2038631378201
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -30103.487     -30103.487     -30445.834     -30445.834      331.10592      331.10592      182590.28      182590.28     -581.04301     -581.04301    
      6000  -30104.359     -30104.359     -30451.297     -30451.297      335.54487      335.54487      182273.12      182273.12      803.79351      803.79351    
Loop time of 122.543 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.705 ns/day, 34.040 hours/ns, 8.160 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.84     | 120.84     | 120.84     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20403    | 0.20403    | 0.20403    |   0.0 |  0.17
Output  | 0.0002944  | 0.0002944  | 0.0002944  |   0.0 |  0.00
Modify  | 1.3363     | 1.3363     | 1.3363     |   0.0 |  1.09
Other   |            | 0.159      |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367980 ave      367980 max      367980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367980
Ave neighs/atom = 45.9975
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 = 333.079534447515, Press = -7.05585700059965
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -30104.359     -30104.359     -30451.297     -30451.297      335.54487      335.54487      182273.12      182273.12      803.79351      803.79351    
      7000  -30105.29      -30105.29      -30457.668     -30457.668      340.80678      340.80678      182311.16      182311.16      547.91575      547.91575    
Loop time of 122.627 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.705 ns/day, 34.063 hours/ns, 8.155 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.93     | 120.93     | 120.93     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20402    | 0.20402    | 0.20402    |   0.0 |  0.17
Output  | 0.00028343 | 0.00028343 | 0.00028343 |   0.0 |  0.00
Modify  | 1.3358     | 1.3358     | 1.3358     |   0.0 |  1.09
Other   |            | 0.1586     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367990 ave      367990 max      367990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367990
Ave neighs/atom = 45.99875
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 = 333.375728658471, Press = 9.43777438084129
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -30105.29      -30105.29      -30457.668     -30457.668      340.80678      340.80678      182311.16      182311.16      547.91575      547.91575    
      8000  -30104.584     -30104.584     -30452.961     -30452.961      336.93767      336.93767      182473.36      182473.36     -110.11243     -110.11243    
Loop time of 122.757 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.704 ns/day, 34.099 hours/ns, 8.146 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.05     | 121.05     | 121.05     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20431    | 0.20431    | 0.20431    |   0.0 |  0.17
Output  | 0.00024553 | 0.00024553 | 0.00024553 |   0.0 |  0.00
Modify  | 1.3411     | 1.3411     | 1.3411     |   0.0 |  1.09
Other   |            | 0.1591     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367976 ave      367976 max      367976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367976
Ave neighs/atom = 45.997
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 = 333.210154794044, Press = 0.774092277371165
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -30104.584     -30104.584     -30452.961     -30452.961      336.93767      336.93767      182473.36      182473.36     -110.11243     -110.11243    
      9000  -30107.698     -30107.698     -30451.309     -30451.309      332.32778      332.32778      182339.09      182339.09      422.02344      422.02344    
Loop time of 127.299 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.679 ns/day, 35.361 hours/ns, 7.856 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 125.5      | 125.5      | 125.5      |   0.0 | 98.58
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21226    | 0.21226    | 0.21226    |   0.0 |  0.17
Output  | 0.00024766 | 0.00024766 | 0.00024766 |   0.0 |  0.00
Modify  | 1.4234     | 1.4234     | 1.4234     |   0.0 |  1.12
Other   |            | 0.1659     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367968 ave      367968 max      367968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367968
Ave neighs/atom = 45.996
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 = 333.154409810493, Press = -1.35950223752428
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -30107.698     -30107.698     -30451.309     -30451.309      332.32778      332.32778      182339.09      182339.09      422.02344      422.02344    
     10000  -30105.195     -30105.195     -30440.926     -30440.926      324.70686      324.70686      182428.99      182428.99      44.722111      44.722111    
Loop time of 144.175 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.599 ns/day, 40.049 hours/ns, 6.936 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    | 142.08     | 142.08     | 142.08     |   0.0 | 98.55
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23153    | 0.23153    | 0.23153    |   0.0 |  0.16
Output  | 0.00028689 | 0.00028689 | 0.00028689 |   0.0 |  0.00
Modify  | 1.6736     | 1.6736     | 1.6736     |   0.0 |  1.16
Other   |            | 0.1856     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367976 ave      367976 max      367976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367976
Ave neighs/atom = 45.997
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 = 333.171056149683, Press = 0.533284791501899
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -30105.195     -30105.195     -30440.926     -30440.926      324.70686      324.70686      182428.99      182428.99      44.722111      44.722111    
     11000  -30102.713     -30102.713     -30444.526     -30444.526      330.58888      330.58888      182641.97      182641.97     -634.23808     -634.23808    
Loop time of 139.077 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.621 ns/day, 38.633 hours/ns, 7.190 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 137.02     | 137.02     | 137.02     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22468    | 0.22468    | 0.22468    |   0.0 |  0.16
Output  | 0.00024457 | 0.00024457 | 0.00024457 |   0.0 |  0.00
Modify  | 1.6457     | 1.6457     | 1.6457     |   0.0 |  1.18
Other   |            | 0.1819     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367972 ave      367972 max      367972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367972
Ave neighs/atom = 45.9965
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 = 333.283993104723, Press = 4.09672440936504
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -30102.713     -30102.713     -30444.526     -30444.526      330.58888      330.58888      182641.97      182641.97     -634.23808     -634.23808    
     12000  -30107.058     -30107.058     -30446.665     -30446.665      328.45565      328.45565      182644.18      182644.18     -847.94528     -847.94528    
Loop time of 144.811 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.597 ns/day, 40.225 hours/ns, 6.906 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.68     | 142.68     | 142.68     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23501    | 0.23501    | 0.23501    |   0.0 |  0.16
Output  | 0.00024319 | 0.00024319 | 0.00024319 |   0.0 |  0.00
Modify  | 1.7112     | 1.7112     | 1.7112     |   0.0 |  1.18
Other   |            | 0.1878     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367976 ave      367976 max      367976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367976
Ave neighs/atom = 45.997
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 = 333.250368156493, Press = -3.60596296072975
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -30107.058     -30107.058     -30446.665     -30446.665      328.45565      328.45565      182644.18      182644.18     -847.94528     -847.94528    
     13000  -30108.416     -30108.416     -30444.943     -30444.943      325.47623      325.47623      182374.9       182374.9       266.25696      266.25696    
Loop time of 142.021 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.608 ns/day, 39.450 hours/ns, 7.041 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 139.95     | 139.95     | 139.95     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22956    | 0.22956    | 0.22956    |   0.0 |  0.16
Output  | 0.00028676 | 0.00028676 | 0.00028676 |   0.0 |  0.00
Modify  | 1.6533     | 1.6533     | 1.6533     |   0.0 |  1.16
Other   |            | 0.1847     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367972 ave      367972 max      367972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367972
Ave neighs/atom = 45.9965
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 = 333.135562236839, Press = -1.0712070205508
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -30108.416     -30108.416     -30444.943     -30444.943      325.47623      325.47623      182374.9       182374.9       266.25696      266.25696    
     14000  -30104.075     -30104.075     -30444.709     -30444.709      329.44873      329.44873      182532.41      182532.41     -284.5355      -284.5355     
Loop time of 131.872 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.655 ns/day, 36.631 hours/ns, 7.583 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 130.03     | 130.03     | 130.03     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21457    | 0.21457    | 0.21457    |   0.0 |  0.16
Output  | 0.00024234 | 0.00024234 | 0.00024234 |   0.0 |  0.00
Modify  | 1.4592     | 1.4592     | 1.4592     |   0.0 |  1.11
Other   |            | 0.1716     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367970 ave      367970 max      367970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367970
Ave neighs/atom = 45.99625
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 = 333.068818431025, Press = 0.501919943970199
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -30104.075     -30104.075     -30444.709     -30444.709      329.44873      329.44873      182532.41      182532.41     -284.5355      -284.5355     
     15000  -30115.327     -30115.327     -30449.731     -30449.731      323.42304      323.42304      182524.54      182524.54     -348.91789     -348.91789    
Loop time of 122.579 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.705 ns/day, 34.050 hours/ns, 8.158 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.88     | 120.88     | 120.88     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20161    | 0.20161    | 0.20161    |   0.0 |  0.16
Output  | 0.00024503 | 0.00024503 | 0.00024503 |   0.0 |  0.00
Modify  | 1.3355     | 1.3355     | 1.3355     |   0.0 |  1.09
Other   |            | 0.1598     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367960 ave      367960 max      367960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367960
Ave neighs/atom = 45.995
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 = 333.079220302881, Press = -1.48126458563246
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -30115.327     -30115.327     -30449.731     -30449.731      323.42304      323.42304      182524.54      182524.54     -348.91789     -348.91789    
     16000  -30104.492     -30104.492     -30448.918     -30448.918      333.11597      333.11597      182376.44      182376.44      272.30464      272.30464    
Loop time of 121.485 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.711 ns/day, 33.746 hours/ns, 8.231 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.8      | 119.8      | 119.8      |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19872    | 0.19872    | 0.19872    |   0.0 |  0.16
Output  | 0.00028463 | 0.00028463 | 0.00028463 |   0.0 |  0.00
Modify  | 1.3261     | 1.3261     | 1.3261     |   0.0 |  1.09
Other   |            | 0.1604     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367982 ave      367982 max      367982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367982
Ave neighs/atom = 45.99775
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 = 332.926688527308, Press = -1.16318847973096
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -30104.492     -30104.492     -30448.918     -30448.918      333.11597      333.11597      182376.44      182376.44      272.30464      272.30464    
     17000  -30109.085     -30109.085     -30453.158     -30453.158      332.77474      332.77474      182354.16      182354.16      408.73719      408.73719    
Loop time of 121.497 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.711 ns/day, 33.749 hours/ns, 8.231 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.81     | 119.81     | 119.81     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19926    | 0.19926    | 0.19926    |   0.0 |  0.16
Output  | 0.00023962 | 0.00023962 | 0.00023962 |   0.0 |  0.00
Modify  | 1.325      | 1.325      | 1.325      |   0.0 |  1.09
Other   |            | 0.1591     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367986 ave      367986 max      367986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367986
Ave neighs/atom = 45.99825
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 = 332.902822524612, Press = 0.566441252146255
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -30109.085     -30109.085     -30453.158     -30453.158      332.77474      332.77474      182354.16      182354.16      408.73719      408.73719    
     18000  -30095.614     -30095.614     -30443.823     -30443.823      336.77436      336.77436      182669.8       182669.8      -738.79716     -738.79716    
Loop time of 121.308 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.712 ns/day, 33.697 hours/ns, 8.244 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.63     | 119.63     | 119.63     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19892    | 0.19892    | 0.19892    |   0.0 |  0.16
Output  | 0.00023884 | 0.00023884 | 0.00023884 |   0.0 |  0.00
Modify  | 1.3214     | 1.3214     | 1.3214     |   0.0 |  1.09
Other   |            | 0.1587     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367990 ave      367990 max      367990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367990
Ave neighs/atom = 45.99875
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 = 332.943657459171, Press = 1.35528252191481
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -30095.614     -30095.614     -30443.823     -30443.823      336.77436      336.77436      182669.8       182669.8      -738.79716     -738.79716    
     19000  -30103.998     -30103.998     -30449.637     -30449.637      334.28962      334.28962      182601.83      182601.83     -573.19695     -573.19695    
Loop time of 124.254 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.695 ns/day, 34.515 hours/ns, 8.048 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.53     | 122.53     | 122.53     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20081    | 0.20081    | 0.20081    |   0.0 |  0.16
Output  | 0.00033243 | 0.00033243 | 0.00033243 |   0.0 |  0.00
Modify  | 1.3555     | 1.3555     | 1.3555     |   0.0 |  1.09
Other   |            | 0.1624     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367960 ave      367960 max      367960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367960
Ave neighs/atom = 45.995
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 = 332.956971345514, Press = -1.03801925383764
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -30103.998     -30103.998     -30449.637     -30449.637      334.28962      334.28962      182601.83      182601.83     -573.19695     -573.19695    
     20000  -30105.468     -30105.468     -30449.629     -30449.629      332.85963      332.85963      182404.37      182404.37      230.63095      230.63095    
Loop time of 144.161 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.599 ns/day, 40.045 hours/ns, 6.937 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 142.04     | 142.04     | 142.04     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23247    | 0.23247    | 0.23247    |   0.0 |  0.16
Output  | 0.00037047 | 0.00037047 | 0.00037047 |   0.0 |  0.00
Modify  | 1.7022     | 1.7022     | 1.7022     |   0.0 |  1.18
Other   |            | 0.1904     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367970 ave      367970 max      367970 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367970
Ave neighs/atom = 45.99625
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 = 332.957848755092, Press = -0.885122244312196
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -30105.468     -30105.468     -30449.629     -30449.629      332.85963      332.85963      182404.37      182404.37      230.63095      230.63095    
     21000  -30103.785     -30103.785     -30447.702     -30447.702      332.6231       332.6231       182440.75      182440.75      78.084349      78.084349    
Loop time of 143.732 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.601 ns/day, 39.926 hours/ns, 6.957 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.57     | 141.57     | 141.57     |   0.0 | 98.50
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23646    | 0.23646    | 0.23646    |   0.0 |  0.16
Output  | 0.00025312 | 0.00025312 | 0.00025312 |   0.0 |  0.00
Modify  | 1.7277     | 1.7277     | 1.7277     |   0.0 |  1.20
Other   |            | 0.1933     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367990 ave      367990 max      367990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367990
Ave neighs/atom = 45.99875
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 = 332.917501487842, Press = 0.869521112707044
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -30103.785     -30103.785     -30447.702     -30447.702      332.6231       332.6231       182440.75      182440.75      78.084349      78.084349    
     22000  -30102.502     -30102.502     -30450.528     -30450.528      336.59847      336.59847      182611.91      182611.91     -649.92052     -649.92052    
Loop time of 142.386 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.607 ns/day, 39.552 hours/ns, 7.023 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 140.3      | 140.3      | 140.3      |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23147    | 0.23147    | 0.23147    |   0.0 |  0.16
Output  | 0.00032905 | 0.00032905 | 0.00032905 |   0.0 |  0.00
Modify  | 1.6643     | 1.6643     | 1.6643     |   0.0 |  1.17
Other   |            | 0.1877     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367968 ave      367968 max      367968 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367968
Ave neighs/atom = 45.996
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 = 332.923463246812, Press = 0.231227673864836
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -30102.502     -30102.502     -30450.528     -30450.528      336.59847      336.59847      182611.91      182611.91     -649.92052     -649.92052    
     23000  -30109.599     -30109.599     -30455.488     -30455.488      334.53043      334.53043      182446.73      182446.73      27.056379      27.056379    
Loop time of 134 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.645 ns/day, 37.222 hours/ns, 7.463 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 132.04     | 132.04     | 132.04     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21959    | 0.21959    | 0.21959    |   0.0 |  0.16
Output  | 0.00024273 | 0.00024273 | 0.00024273 |   0.0 |  0.00
Modify  | 1.5615     | 1.5615     | 1.5615     |   0.0 |  1.17
Other   |            | 0.1794     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367966 ave      367966 max      367966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367966
Ave neighs/atom = 45.99575
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 = 332.875675134013, Press = -0.670362494229002
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -30109.599     -30109.599     -30455.488     -30455.488      334.53043      334.53043      182446.73      182446.73      27.056379      27.056379    
     24000  -30107.003     -30107.003     -30454.732     -30454.732      336.31068      336.31068      182368.13      182368.13      354.00526      354.00526    
Loop time of 121.724 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.710 ns/day, 33.812 hours/ns, 8.215 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 120.03     | 120.03     | 120.03     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20037    | 0.20037    | 0.20037    |   0.0 |  0.16
Output  | 0.00024288 | 0.00024288 | 0.00024288 |   0.0 |  0.00
Modify  | 1.3306     | 1.3306     | 1.3306     |   0.0 |  1.09
Other   |            | 0.1587     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367986 ave      367986 max      367986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367986
Ave neighs/atom = 45.99825
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 = 332.901800548622, Press = -0.312891910608996
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -30107.003     -30107.003     -30454.732     -30454.732      336.31068      336.31068      182368.13      182368.13      354.00526      354.00526    
     25000  -30096.69      -30096.69      -30445.326     -30445.326      337.18774      337.18774      182473.09      182473.09     -16.617411     -16.617411    
Loop time of 124.32 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.695 ns/day, 34.533 hours/ns, 8.044 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 122.58     | 122.58     | 122.58     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20681    | 0.20681    | 0.20681    |   0.0 |  0.17
Output  | 0.00024201 | 0.00024201 | 0.00024201 |   0.0 |  0.00
Modify  | 1.3688     | 1.3688     | 1.3688     |   0.0 |  1.10
Other   |            | 0.1622     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367980 ave      367980 max      367980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367980
Ave neighs/atom = 45.9975
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 = 332.981804142765, Press = 1.94654676665673
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -30096.69      -30096.69      -30445.326     -30445.326      337.18774      337.18774      182473.09      182473.09     -16.617411     -16.617411    
     26000  -30097.625     -30097.625     -30451.787     -30451.787      342.53269      342.53269      182485.4       182485.4      -6.1114372     -6.1114372    
Loop time of 122.856 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.703 ns/day, 34.127 hours/ns, 8.140 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.15     | 121.15     | 121.15     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20515    | 0.20515    | 0.20515    |   0.0 |  0.17
Output  | 0.00024061 | 0.00024061 | 0.00024061 |   0.0 |  0.00
Modify  | 1.3461     | 1.3461     | 1.3461     |   0.0 |  1.10
Other   |            | 0.1592     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367984 ave      367984 max      367984 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367984
Ave neighs/atom = 45.998
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 = 333.102080653157, Press = -0.607553797654115
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -30097.625     -30097.625     -30451.787     -30451.787      342.53269      342.53269      182485.4       182485.4      -6.1114372     -6.1114372    
     27000  -30104.966     -30104.966     -30453.724     -30453.724      337.30536      337.30536      182365.09      182365.09      384.20161      384.20161    
Loop time of 143.087 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.604 ns/day, 39.746 hours/ns, 6.989 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.03     | 141.03     | 141.03     |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23078    | 0.23078    | 0.23078    |   0.0 |  0.16
Output  | 0.00024616 | 0.00024616 | 0.00024616 |   0.0 |  0.00
Modify  | 1.6439     | 1.6439     | 1.6439     |   0.0 |  1.15
Other   |            | 0.1844     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367990 ave      367990 max      367990 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367990
Ave neighs/atom = 45.99875
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 = 333.121489149831, Press = -0.248971902826743
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 18 18 18
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -30104.966     -30104.966     -30453.724     -30453.724      337.30536      337.30536      182365.09      182365.09      384.20161      384.20161    
     28000  -30102.497     -30102.497     -30443.795     -30443.795      330.09084      330.09084      182448.56      182448.56      98.170498      98.170498    
Loop time of 143.768 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.601 ns/day, 39.936 hours/ns, 6.956 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 141.67     | 141.67     | 141.67     |   0.0 | 98.54
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23226    | 0.23226    | 0.23226    |   0.0 |  0.16
Output  | 0.00029476 | 0.00029476 | 0.00029476 |   0.0 |  0.00
Modify  | 1.675      | 1.675      | 1.675      |   0.0 |  1.17
Other   |            | 0.1856     |            |       |  0.13

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6725 ave        6725 max        6725 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:       367980 ave      367980 max      367980 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 367980
Ave neighs/atom = 45.9975
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
182459.846899962

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0