# 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 5.431141197681427*${_u_distance}
variable latticeconst_converted equal 5.431141197681427*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.43114119768143
Lattice spacing in x,y,z = 5.4311412 5.4311412 5.4311412
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.311412 54.311412 54.311412)
  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 (54.311412 54.311412 54.311412)
  create_atoms CPU = 0.005 seconds

variable mass_converted equal 28.0855*${_u_mass}
variable mass_converted equal 28.0855*1

kim_interactions Si

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

kim interactions Si
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_DuLenoskyHennig_2011_Si__MO_883726743759_002
pair_coeff * * Si
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 28.0855

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 160203.972515028    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160203.972515028/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 160203.972515028/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 160203.972515028/(1*1*${_u_distance})
variable      V0_metal equal 160203.972515028/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 160203.972515028*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 160203.972515028 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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_883726743759_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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 16 16 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.657 | 8.657 | 8.657 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -36721.277     -36721.277     -37045.059     -37045.059      313.15         313.15         160203.97      160203.97      2158.744       2158.744     
      1000  -36356.038     -36356.038     -36692.324     -36692.324      325.24314      325.24314      159299.85      159299.85      292.20104      292.20104    
Loop time of 575.173 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.150 ns/day, 159.770 hours/ns, 1.739 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    | 573.36     | 573.36     | 573.36     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25047    | 0.25047    | 0.25047    |   0.0 |  0.04
Output  | 0.00028124 | 0.00028124 | 0.00028124 |   0.0 |  0.00
Modify  | 1.3912     | 1.3912     | 1.3912     |   0.0 |  0.24
Other   |            | 0.1691     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       688000 ave      688000 max      688000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 688000
Ave neighs/atom = 86
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -36356.038     -36356.038     -36692.324     -36692.324      325.24314      325.24314      159299.85      159299.85      292.20104      292.20104    
      2000  -36394.78      -36394.78      -36710.427     -36710.427      305.28223      305.28223      159264.08      159264.08      789.05616      789.05616    
Loop time of 588.748 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.147 ns/day, 163.541 hours/ns, 1.699 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    | 586.9      | 586.9      | 586.9      |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2521     | 0.2521     | 0.2521     |   0.0 |  0.04
Output  | 0.00029365 | 0.00029365 | 0.00029365 |   0.0 |  0.00
Modify  | 1.4218     | 1.4218     | 1.4218     |   0.0 |  0.24
Other   |            | 0.1717     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       684662 ave      684662 max      684662 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684662
Ave neighs/atom = 85.58275
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -36394.78      -36394.78      -36710.427     -36710.427      305.28223      305.28223      159264.08      159264.08      789.05616      789.05616    
      3000  -36370.003     -36370.003     -36698.671     -36698.671      317.87574      317.87574      159264.8       159264.8       444.31238      444.31238    
Loop time of 589.358 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.147 ns/day, 163.711 hours/ns, 1.697 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    | 587.5      | 587.5      | 587.5      |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25113    | 0.25113    | 0.25113    |   0.0 |  0.04
Output  | 0.00027632 | 0.00027632 | 0.00027632 |   0.0 |  0.00
Modify  | 1.4293     | 1.4293     | 1.4293     |   0.0 |  0.24
Other   |            | 0.1725     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       685136 ave      685136 max      685136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 685136
Ave neighs/atom = 85.642
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -36370.003     -36370.003     -36698.671     -36698.671      317.87574      317.87574      159264.8       159264.8       444.31238      444.31238    
      4000  -36387.299     -36387.299     -36704.866     -36704.866      307.13858      307.13858      159307.36      159307.36     -186.1716      -186.1716     
Loop time of 592.554 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.146 ns/day, 164.598 hours/ns, 1.688 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    | 590.66     | 590.66     | 590.66     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25365    | 0.25365    | 0.25365    |   0.0 |  0.04
Output  | 0.00032209 | 0.00032209 | 0.00032209 |   0.0 |  0.00
Modify  | 1.4651     | 1.4651     | 1.4651     |   0.0 |  0.25
Other   |            | 0.1758     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       684648 ave      684648 max      684648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684648
Ave neighs/atom = 85.581
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -36387.299     -36387.299     -36704.866     -36704.866      307.13858      307.13858      159307.36      159307.36     -186.1716      -186.1716     
      5000  -36378.375     -36378.375     -36704.193     -36704.193      315.11881      315.11881      159288.43      159288.43     -58.633148     -58.633148    
Loop time of 586.093 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.147 ns/day, 162.804 hours/ns, 1.706 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    | 584.23     | 584.23     | 584.23     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25161    | 0.25161    | 0.25161    |   0.0 |  0.04
Output  | 0.0003108  | 0.0003108  | 0.0003108  |   0.0 |  0.00
Modify  | 1.4366     | 1.4366     | 1.4366     |   0.0 |  0.25
Other   |            | 0.1724     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       684342 ave      684342 max      684342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684342
Ave neighs/atom = 85.54275
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 = 315.682658533039, Press = 22.1505984721832
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -36378.375     -36378.375     -36704.193     -36704.193      315.11881      315.11881      159288.43      159288.43     -58.633148     -58.633148    
      6000  -36380.552     -36380.552     -36704.169     -36704.169      312.99036      312.99036      159320.16      159320.16      146.48178      146.48178    
Loop time of 588.159 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.147 ns/day, 163.378 hours/ns, 1.700 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    | 586.25     | 586.25     | 586.25     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25156    | 0.25156    | 0.25156    |   0.0 |  0.04
Output  | 0.00024584 | 0.00024584 | 0.00024584 |   0.0 |  0.00
Modify  | 1.4846     | 1.4846     | 1.4846     |   0.0 |  0.25
Other   |            | 0.1747     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       684522 ave      684522 max      684522 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684522
Ave neighs/atom = 85.56525
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 = 312.876010490431, Press = 10.3358245447333
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -36380.552     -36380.552     -36704.169     -36704.169      312.99036      312.99036      159320.16      159320.16      146.48178      146.48178    
      7000  -36381.912     -36381.912     -36703.526     -36703.526      311.05282      311.05282      159484.19      159484.19     -991.62474     -991.62474    
Loop time of 586.533 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.147 ns/day, 162.926 hours/ns, 1.705 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    | 584.64     | 584.64     | 584.64     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25029    | 0.25029    | 0.25029    |   0.0 |  0.04
Output  | 0.00024148 | 0.00024148 | 0.00024148 |   0.0 |  0.00
Modify  | 1.4652     | 1.4652     | 1.4652     |   0.0 |  0.25
Other   |            | 0.1727     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       684792 ave      684792 max      684792 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684792
Ave neighs/atom = 85.599
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 = 313.181259915495, Press = -8.22259704968065
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -36381.912     -36381.912     -36703.526     -36703.526      311.05282      311.05282      159484.19      159484.19     -991.62474     -991.62474    
      8000  -36377.888     -36377.888     -36705.905     -36705.905      317.24517      317.24517      159338.9       159338.9      -81.538417     -81.538417    
Loop time of 581.662 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.149 ns/day, 161.573 hours/ns, 1.719 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    | 579.79     | 579.79     | 579.79     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24876    | 0.24876    | 0.24876    |   0.0 |  0.04
Output  | 0.00023808 | 0.00023808 | 0.00023808 |   0.0 |  0.00
Modify  | 1.4464     | 1.4464     | 1.4464     |   0.0 |  0.25
Other   |            | 0.1716     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       684316 ave      684316 max      684316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684316
Ave neighs/atom = 85.5395
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 = 313.069038216721, Press = 1.61457649187924
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -36377.888     -36377.888     -36705.905     -36705.905      317.24517      317.24517      159338.9       159338.9      -81.538417     -81.538417    
      9000  -36382.646     -36382.646     -36707.279     -36707.279      313.97228      313.97228      159225.68      159225.68      417.48722      417.48722    
Loop time of 586.126 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.147 ns/day, 162.813 hours/ns, 1.706 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    | 584.24     | 584.24     | 584.24     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2488     | 0.2488     | 0.2488     |   0.0 |  0.04
Output  | 0.00024602 | 0.00024602 | 0.00024602 |   0.0 |  0.00
Modify  | 1.4629     | 1.4629     | 1.4629     |   0.0 |  0.25
Other   |            | 0.172      |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       684706 ave      684706 max      684706 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684706
Ave neighs/atom = 85.58825
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 = 313.153223618577, Press = 0.334250947612627
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -36382.646     -36382.646     -36707.279     -36707.279      313.97228      313.97228      159225.68      159225.68      417.48722      417.48722    
     10000  -36377.984     -36377.984     -36706.257     -36706.257      317.49307      317.49307      159297.85      159297.85      163.84194      163.84194    
Loop time of 587.802 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.147 ns/day, 163.278 hours/ns, 1.701 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    | 585.92     | 585.92     | 585.92     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25088    | 0.25088    | 0.25088    |   0.0 |  0.04
Output  | 0.00030879 | 0.00030879 | 0.00030879 |   0.0 |  0.00
Modify  | 1.4623     | 1.4623     | 1.4623     |   0.0 |  0.25
Other   |            | 0.1714     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       684838 ave      684838 max      684838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684838
Ave neighs/atom = 85.60475
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 = 313.113870362632, Press = -0.656757137082653
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -36377.984     -36377.984     -36706.257     -36706.257      317.49307      317.49307      159297.85      159297.85      163.84194      163.84194    
     11000  -36385.528     -36385.528     -36704.868     -36704.868      308.85319      308.85319      159285.2       159285.2       113.96402      113.96402    
Loop time of 581.76 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.149 ns/day, 161.600 hours/ns, 1.719 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    | 579.9      | 579.9      | 579.9      |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24829    | 0.24829    | 0.24829    |   0.0 |  0.04
Output  | 0.00028435 | 0.00028435 | 0.00028435 |   0.0 |  0.00
Modify  | 1.4407     | 1.4407     | 1.4407     |   0.0 |  0.25
Other   |            | 0.1711     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       684626 ave      684626 max      684626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684626
Ave neighs/atom = 85.57825
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 = 313.139098512904, Press = -0.68922133036211
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -36385.528     -36385.528     -36704.868     -36704.868      308.85319      308.85319      159285.2       159285.2       113.96402      113.96402    
     12000  -36378.368     -36378.368     -36702.622     -36702.622      313.60716      313.60716      159142.42      159142.42      765.71081      765.71081    
Loop time of 587.08 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.147 ns/day, 163.078 hours/ns, 1.703 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    | 585.17     | 585.17     | 585.17     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25212    | 0.25212    | 0.25212    |   0.0 |  0.04
Output  | 0.00023665 | 0.00023665 | 0.00023665 |   0.0 |  0.00
Modify  | 1.4801     | 1.4801     | 1.4801     |   0.0 |  0.25
Other   |            | 0.1726     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       684472 ave      684472 max      684472 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684472
Ave neighs/atom = 85.559
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 = 313.211877995908, Press = -0.510901158285768
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -36378.368     -36378.368     -36702.622     -36702.622      313.60716      313.60716      159142.42      159142.42      765.71081      765.71081    
     13000  -36375.229     -36375.229     -36700.021     -36700.021      314.12673      314.12673      159443.89      159443.89     -697.32253     -697.32253    
Loop time of 589.43 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.147 ns/day, 163.730 hours/ns, 1.697 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    | 587.53     | 587.53     | 587.53     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25014    | 0.25014    | 0.25014    |   0.0 |  0.04
Output  | 0.00029177 | 0.00029177 | 0.00029177 |   0.0 |  0.00
Modify  | 1.4752     | 1.4752     | 1.4752     |   0.0 |  0.25
Other   |            | 0.1736     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       684642 ave      684642 max      684642 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684642
Ave neighs/atom = 85.58025
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 = 313.266237489963, Press = 1.08471541464129
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -36375.229     -36375.229     -36700.021     -36700.021      314.12673      314.12673      159443.89      159443.89     -697.32253     -697.32253    
     14000  -36380.019     -36380.019     -36703.457     -36703.457      312.8175       312.8175       159366.65      159366.65     -139.01779     -139.01779    
Loop time of 584.506 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.148 ns/day, 162.363 hours/ns, 1.711 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    | 582.62     | 582.62     | 582.62     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24855    | 0.24855    | 0.24855    |   0.0 |  0.04
Output  | 0.00023972 | 0.00023972 | 0.00023972 |   0.0 |  0.00
Modify  | 1.4641     | 1.4641     | 1.4641     |   0.0 |  0.25
Other   |            | 0.1721     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       684404 ave      684404 max      684404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684404
Ave neighs/atom = 85.5505
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 = 313.442184357783, Press = -1.61001889349047
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -36380.019     -36380.019     -36703.457     -36703.457      312.8175       312.8175       159366.65      159366.65     -139.01779     -139.01779    
     15000  -36373.568     -36373.568     -36703.386     -36703.386      318.98719      318.98719      159250.49      159250.49      586.95033      586.95033    
Loop time of 580.822 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.149 ns/day, 161.340 hours/ns, 1.722 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    | 578.97     | 578.97     | 578.97     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24836    | 0.24836    | 0.24836    |   0.0 |  0.04
Output  | 0.00024177 | 0.00024177 | 0.00024177 |   0.0 |  0.00
Modify  | 1.4346     | 1.4346     | 1.4346     |   0.0 |  0.25
Other   |            | 0.1701     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       684690 ave      684690 max      684690 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684690
Ave neighs/atom = 85.58625
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 = 313.455523510469, Press = 1.58013846709055
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -36373.568     -36373.568     -36703.386     -36703.386      318.98719      318.98719      159250.49      159250.49      586.95033      586.95033    
     16000  -36380.811     -36380.811     -36701.354     -36701.354      310.01684      310.01684      159388.69      159388.69     -624.6337      -624.6337     
Loop time of 583.398 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.148 ns/day, 162.055 hours/ns, 1.714 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    | 581.53     | 581.53     | 581.53     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24722    | 0.24722    | 0.24722    |   0.0 |  0.04
Output  | 0.00029077 | 0.00029077 | 0.00029077 |   0.0 |  0.00
Modify  | 1.4481     | 1.4481     | 1.4481     |   0.0 |  0.25
Other   |            | 0.1705     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       684728 ave      684728 max      684728 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684728
Ave neighs/atom = 85.591
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 = 313.44523125462, Press = 0.0940899336911068
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -36380.811     -36380.811     -36701.354     -36701.354      310.01684      310.01684      159388.69      159388.69     -624.6337      -624.6337     
     17000  -36379.903     -36379.903     -36704.475     -36704.475      313.91399      313.91399      159392.24      159392.24     -614.19924     -614.19924    
Loop time of 588.093 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.147 ns/day, 163.359 hours/ns, 1.700 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    | 586.19     | 586.19     | 586.19     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25151    | 0.25151    | 0.25151    |   0.0 |  0.04
Output  | 0.00023757 | 0.00023757 | 0.00023757 |   0.0 |  0.00
Modify  | 1.4773     | 1.4773     | 1.4773     |   0.0 |  0.25
Other   |            | 0.1722     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       684332 ave      684332 max      684332 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684332
Ave neighs/atom = 85.5415
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 = 313.382185316053, Press = -0.861169750748977
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -36379.903     -36379.903     -36704.475     -36704.475      313.91399      313.91399      159392.24      159392.24     -614.19924     -614.19924    
     18000  -36384.078     -36384.078     -36709.229     -36709.229      314.4732       314.4732       159160.11      159160.11      798.79564      798.79564    
Loop time of 586.929 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.147 ns/day, 163.036 hours/ns, 1.704 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    | 585.06     | 585.06     | 585.06     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2475     | 0.2475     | 0.2475     |   0.0 |  0.04
Output  | 0.00028665 | 0.00028665 | 0.00028665 |   0.0 |  0.00
Modify  | 1.4548     | 1.4548     | 1.4548     |   0.0 |  0.25
Other   |            | 0.1708     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       684474 ave      684474 max      684474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684474
Ave neighs/atom = 85.55925
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 = 313.242667927752, Press = -0.781035432383582
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -36384.078     -36384.078     -36709.229     -36709.229      314.4732       314.4732       159160.11      159160.11      798.79564      798.79564    
     19000  -36380.862     -36380.862     -36700.319     -36700.319      308.96615      308.96615      159294.38      159294.38     -56.877214     -56.877214    
Loop time of 578.2 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.149 ns/day, 160.611 hours/ns, 1.730 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    | 576.36     | 576.36     | 576.36     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24688    | 0.24688    | 0.24688    |   0.0 |  0.04
Output  | 0.00028484 | 0.00028484 | 0.00028484 |   0.0 |  0.00
Modify  | 1.4221     | 1.4221     | 1.4221     |   0.0 |  0.25
Other   |            | 0.1692     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       684666 ave      684666 max      684666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684666
Ave neighs/atom = 85.58325
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 = 313.21832425305, Press = 0.911881975040544
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -36380.862     -36380.862     -36700.319     -36700.319      308.96615      308.96615      159294.38      159294.38     -56.877214     -56.877214    
     20000  -36383.271     -36383.271     -36705.953     -36705.953      312.08647      312.08647      159388.93      159388.93     -409.37968     -409.37968    
Loop time of 591.064 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.146 ns/day, 164.184 hours/ns, 1.692 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    | 589.14     | 589.14     | 589.14     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25391    | 0.25391    | 0.25391    |   0.0 |  0.04
Output  | 0.00028368 | 0.00028368 | 0.00028368 |   0.0 |  0.00
Modify  | 1.4958     | 1.4958     | 1.4958     |   0.0 |  0.25
Other   |            | 0.1744     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       684504 ave      684504 max      684504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684504
Ave neighs/atom = 85.563
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 = 313.121826546259, Press = -1.03946008961025
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -36383.271     -36383.271     -36705.953     -36705.953      312.08647      312.08647      159388.93      159388.93     -409.37968     -409.37968    
     21000  -36379.148     -36379.148     -36705.866     -36705.866      315.98946      315.98946      159196.94      159196.94      482.06002      482.06002    
Loop time of 586.383 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.147 ns/day, 162.884 hours/ns, 1.705 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    | 584.49     | 584.49     | 584.49     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24953    | 0.24953    | 0.24953    |   0.0 |  0.04
Output  | 0.00023604 | 0.00023604 | 0.00023604 |   0.0 |  0.00
Modify  | 1.4683     | 1.4683     | 1.4683     |   0.0 |  0.25
Other   |            | 0.1732     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       684464 ave      684464 max      684464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684464
Ave neighs/atom = 85.558
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 = 313.122880380373, Press = -0.462038668642266
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -36379.148     -36379.148     -36705.866     -36705.866      315.98946      315.98946      159196.94      159196.94      482.06002      482.06002    
     22000  -36386.497     -36386.497     -36705.757     -36705.757      308.77623      308.77623      159368.86      159368.86     -423.94075     -423.94075    
Loop time of 588.607 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.147 ns/day, 163.502 hours/ns, 1.699 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    | 586.71     | 586.71     | 586.71     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.251      | 0.251      | 0.251      |   0.0 |  0.04
Output  | 0.00023769 | 0.00023769 | 0.00023769 |   0.0 |  0.00
Modify  | 1.4687     | 1.4687     | 1.4687     |   0.0 |  0.25
Other   |            | 0.1725     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       684394 ave      684394 max      684394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684394
Ave neighs/atom = 85.54925
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 = 313.070626281678, Press = 0.921479157830211
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -36386.497     -36386.497     -36705.757     -36705.757      308.77623      308.77623      159368.86      159368.86     -423.94075     -423.94075    
     23000  -36378.006     -36378.006     -36702.438     -36702.438      313.7793       313.7793       159288.48      159288.48     -33.82997      -33.82997     
Loop time of 590.083 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.146 ns/day, 163.912 hours/ns, 1.695 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    | 588.15     | 588.15     | 588.15     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25282    | 0.25282    | 0.25282    |   0.0 |  0.04
Output  | 0.00034503 | 0.00034503 | 0.00034503 |   0.0 |  0.00
Modify  | 1.5004     | 1.5004     | 1.5004     |   0.0 |  0.25
Other   |            | 0.175      |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       684432 ave      684432 max      684432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684432
Ave neighs/atom = 85.554
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 = 313.026508084954, Press = -1.0113866360583
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -36378.006     -36378.006     -36702.438     -36702.438      313.7793       313.7793       159288.48      159288.48     -33.82997      -33.82997     
     24000  -36383.302     -36383.302     -36706.996     -36706.996      313.06531      313.06531      159345.67      159345.67     -121.9962      -121.9962     
Loop time of 591.056 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.146 ns/day, 164.182 hours/ns, 1.692 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    | 589.15     | 589.15     | 589.15     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25045    | 0.25045    | 0.25045    |   0.0 |  0.04
Output  | 0.0002372  | 0.0002372  | 0.0002372  |   0.0 |  0.00
Modify  | 1.4784     | 1.4784     | 1.4784     |   0.0 |  0.25
Other   |            | 0.1735     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       684362 ave      684362 max      684362 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684362
Ave neighs/atom = 85.54525
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 = 313.003722523733, Press = 0.307579034973476
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 = 7.24
  ghost atom cutoff = 7.24
  binsize = 3.62, bins = 15 15 15
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.24
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -36383.302     -36383.302     -36706.996     -36706.996      313.06531      313.06531      159345.67      159345.67     -121.9962      -121.9962     
     25000  -36378.233     -36378.233     -36702.069     -36702.069      313.20272      313.20272      159270.58      159270.58      273.05821      273.05821    
Loop time of 585.568 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.148 ns/day, 162.658 hours/ns, 1.708 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    | 583.69     | 583.69     | 583.69     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24959    | 0.24959    | 0.24959    |   0.0 |  0.04
Output  | 0.0002362  | 0.0002362  | 0.0002362  |   0.0 |  0.00
Modify  | 1.4577     | 1.4577     | 1.4577     |   0.0 |  0.25
Other   |            | 0.1706     |            |       |  0.03

Nlocal:           8000 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           8601 ave        8601 max        8601 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:       684488 ave      684488 max      684488 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 684488
Ave neighs/atom = 85.561
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
159306.191707555

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0