# 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 5.427092507481575*${_u_distance}
variable latticeconst_converted equal 5.427092507481575*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  5.42709250748158
Lattice spacing in x,y,z = 5.4270925 5.4270925 5.4270925
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (54.270925 54.270925 54.270925)
  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 (54.270925 54.270925 54.270925)
  create_atoms CPU = 0.006 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_Lee_2007_Si__MO_774917820956_001
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 159845.963304675    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159845.963304675/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 159845.963304675/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 159845.963304675/(1*1*${_u_distance})
variable      V0_metal equal 159845.963304675/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 159845.963304675*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 159845.963304675 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_774917820956_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 = 17 17 17
  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) = 4.677 | 4.677 | 4.677 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -36736.897     -36736.897     -37040         -37040          293.15         293.15         159845.96      159845.96      2025.3811      2025.3811    
      1000  -36407.43      -36407.43      -36731.111     -36731.111      313.05228      313.05228      160421.32      160421.32      546.10313      546.10313    
Loop time of 150.034 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.576 ns/day, 41.676 hours/ns, 6.665 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    | 148.25     | 148.25     | 148.25     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21517    | 0.21517    | 0.21517    |   0.0 |  0.14
Output  | 0.00030294 | 0.00030294 | 0.00030294 |   0.0 |  0.00
Modify  | 1.3966     | 1.3966     | 1.3966     |   0.0 |  0.93
Other   |            | 0.1668     |            |       |  0.11

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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -36407.43      -36407.43      -36731.111     -36731.111      313.05228      313.05228      160421.32      160421.32      546.10313      546.10313    
      2000  -36439.847     -36439.847     -36727.937     -36727.937      278.62954      278.62954      160398.09      160398.09      648.38411      648.38411    
Loop time of 166.878 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.518 ns/day, 46.355 hours/ns, 5.992 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    | 164.87     | 164.87     | 164.87     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2325     | 0.2325     | 0.2325     |   0.0 |  0.14
Output  | 0.00042027 | 0.00042027 | 0.00042027 |   0.0 |  0.00
Modify  | 1.5962     | 1.5962     | 1.5962     |   0.0 |  0.96
Other   |            | 0.1826     |            |       |  0.11

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:       373548 ave      373548 max      373548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373548
Ave neighs/atom = 46.6935
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -36439.847     -36439.847     -36727.937     -36727.937      278.62954      278.62954      160398.09      160398.09      648.38411      648.38411    
      3000  -36423.907     -36423.907     -36729.953     -36729.953      295.99638      295.99638      160404.52      160404.52      661.64896      661.64896    
Loop time of 166.93 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.518 ns/day, 46.369 hours/ns, 5.991 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    | 164.91     | 164.91     | 164.91     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23156    | 0.23156    | 0.23156    |   0.0 |  0.14
Output  | 0.00034456 | 0.00034456 | 0.00034456 |   0.0 |  0.00
Modify  | 1.6023     | 1.6023     | 1.6023     |   0.0 |  0.96
Other   |            | 0.1827     |            |       |  0.11

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:       373320 ave      373320 max      373320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373320
Ave neighs/atom = 46.665
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -36423.907     -36423.907     -36729.953     -36729.953      295.99638      295.99638      160404.52      160404.52      661.64896      661.64896    
      4000  -36431.502     -36431.502     -36732.391     -36732.391      291.00878      291.00878      160470.52      160470.52      192.10129      192.10129    
Loop time of 167.51 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.516 ns/day, 46.531 hours/ns, 5.970 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    | 165.49     | 165.49     | 165.49     |   0.0 | 98.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23348    | 0.23348    | 0.23348    |   0.0 |  0.14
Output  | 0.00033501 | 0.00033501 | 0.00033501 |   0.0 |  0.00
Modify  | 1.5996     | 1.5996     | 1.5996     |   0.0 |  0.95
Other   |            | 0.1863     |            |       |  0.11

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:       373432 ave      373432 max      373432 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373432
Ave neighs/atom = 46.679
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -36431.502     -36431.502     -36732.391     -36732.391      291.00878      291.00878      160470.52      160470.52      192.10129      192.10129    
      5000  -36430.868     -36430.868     -36733.846     -36733.846      293.02898      293.02898      160531.23      160531.23     -226.02478     -226.02478    
Loop time of 146.696 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.589 ns/day, 40.749 hours/ns, 6.817 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    | 144.99     | 144.99     | 144.99     |   0.0 | 98.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2118     | 0.2118     | 0.2118     |   0.0 |  0.14
Output  | 0.00024522 | 0.00024522 | 0.00024522 |   0.0 |  0.00
Modify  | 1.3331     | 1.3331     | 1.3331     |   0.0 |  0.91
Other   |            | 0.1607     |            |       |  0.11

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:       373112 ave      373112 max      373112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373112
Ave neighs/atom = 46.639
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 294.216510764061, Press = 85.3398212999669
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -36430.868     -36430.868     -36733.846     -36733.846      293.02898      293.02898      160531.23      160531.23     -226.02478     -226.02478    
      6000  -36426.034     -36426.034     -36724.819     -36724.819      288.97347      288.97347      160527.32      160527.32     -202.30816     -202.30816    
Loop time of 144.207 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.599 ns/day, 40.057 hours/ns, 6.934 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    | 142.51     | 142.51     | 142.51     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20812    | 0.20812    | 0.20812    |   0.0 |  0.14
Output  | 0.00028876 | 0.00028876 | 0.00028876 |   0.0 |  0.00
Modify  | 1.3283     | 1.3283     | 1.3283     |   0.0 |  0.92
Other   |            | 0.1579     |            |       |  0.11

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:       373176 ave      373176 max      373176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373176
Ave neighs/atom = 46.647
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.742069175894, Press = 6.64566515307129
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -36426.034     -36426.034     -36724.819     -36724.819      288.97347      288.97347      160527.32      160527.32     -202.30816     -202.30816    
      7000  -36433.572     -36433.572     -36731.544     -36731.544      288.18707      288.18707      160602.84      160602.84     -695.09084     -695.09084    
Loop time of 143.273 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.603 ns/day, 39.798 hours/ns, 6.980 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    | 141.59     | 141.59     | 141.59     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20285    | 0.20285    | 0.20285    |   0.0 |  0.14
Output  | 0.00028263 | 0.00028263 | 0.00028263 |   0.0 |  0.00
Modify  | 1.3226     | 1.3226     | 1.3226     |   0.0 |  0.92
Other   |            | 0.1583     |            |       |  0.11

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:       373666 ave      373666 max      373666 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373666
Ave neighs/atom = 46.70825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.108385398216, Press = 5.91924992480409
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -36433.572     -36433.572     -36731.544     -36731.544      288.18707      288.18707      160602.84      160602.84     -695.09084     -695.09084    
      8000  -36423.531     -36423.531     -36726.049     -36726.049      292.58412      292.58412      160653.26      160653.26     -834.70674     -834.70674    
Loop time of 143.941 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.600 ns/day, 39.984 hours/ns, 6.947 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    | 142.25     | 142.25     | 142.25     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20704    | 0.20704    | 0.20704    |   0.0 |  0.14
Output  | 0.00029658 | 0.00029658 | 0.00029658 |   0.0 |  0.00
Modify  | 1.3267     | 1.3267     | 1.3267     |   0.0 |  0.92
Other   |            | 0.1583     |            |       |  0.11

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:       373186 ave      373186 max      373186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373186
Ave neighs/atom = 46.64825
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.095876159303, Press = 4.11675256467029
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -36423.531     -36423.531     -36726.049     -36726.049      292.58412      292.58412      160653.26      160653.26     -834.70674     -834.70674    
      9000  -36432.779     -36432.779     -36739.074     -36739.074      296.23671      296.23671      160706.17      160706.17     -1165.634      -1165.634     
Loop time of 143.913 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.600 ns/day, 39.976 hours/ns, 6.949 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    | 142.22     | 142.22     | 142.22     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20829    | 0.20829    | 0.20829    |   0.0 |  0.14
Output  | 0.00024579 | 0.00024579 | 0.00024579 |   0.0 |  0.00
Modify  | 1.3293     | 1.3293     | 1.3293     |   0.0 |  0.92
Other   |            | 0.158      |            |       |  0.11

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:       372876 ave      372876 max      372876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372876
Ave neighs/atom = 46.6095
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.051539769492, Press = 4.02529182318422
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -36432.779     -36432.779     -36739.074     -36739.074      296.23671      296.23671      160706.17      160706.17     -1165.634      -1165.634     
     10000  -36426.724     -36426.724     -36738.302     -36738.302      301.34655      301.34655      160639.58      160639.58     -717.44872     -717.44872    
Loop time of 143.809 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.601 ns/day, 39.947 hours/ns, 6.954 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    | 142.12     | 142.12     | 142.12     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20672    | 0.20672    | 0.20672    |   0.0 |  0.14
Output  | 0.00024472 | 0.00024472 | 0.00024472 |   0.0 |  0.00
Modify  | 1.3278     | 1.3278     | 1.3278     |   0.0 |  0.92
Other   |            | 0.1584     |            |       |  0.11

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:       372320 ave      372320 max      372320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372320
Ave neighs/atom = 46.54
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.168960577131, Press = 3.1005334380281
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -36426.724     -36426.724     -36738.302     -36738.302      301.34655      301.34655      160639.58      160639.58     -717.44872     -717.44872    
     11000  -36428.282     -36428.282     -36736.072     -36736.072      297.68276      297.68276      160598.65      160598.65     -466.83177     -466.83177    
Loop time of 166.236 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.520 ns/day, 46.177 hours/ns, 6.016 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    | 164.2      | 164.2      | 164.2      |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22999    | 0.22999    | 0.22999    |   0.0 |  0.14
Output  | 0.00028618 | 0.00028618 | 0.00028618 |   0.0 |  0.00
Modify  | 1.6271     | 1.6271     | 1.6271     |   0.0 |  0.98
Other   |            | 0.1827     |            |       |  0.11

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:       372622 ave      372622 max      372622 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372622
Ave neighs/atom = 46.57775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.20114256072, Press = 0.937020530548672
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -36428.282     -36428.282     -36736.072     -36736.072      297.68276      297.68276      160598.65      160598.65     -466.83177     -466.83177    
     12000  -36427.285     -36427.285     -36736.159     -36736.159      298.73213      298.73213      160564.9       160564.9      -163.91522     -163.91522    
Loop time of 143.451 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.602 ns/day, 39.848 hours/ns, 6.971 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    | 141.77     | 141.77     | 141.77     |   0.0 | 98.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20342    | 0.20342    | 0.20342    |   0.0 |  0.14
Output  | 0.00024515 | 0.00024515 | 0.00024515 |   0.0 |  0.00
Modify  | 1.3171     | 1.3171     | 1.3171     |   0.0 |  0.92
Other   |            | 0.1572     |            |       |  0.11

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:       372684 ave      372684 max      372684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372684
Ave neighs/atom = 46.5855
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.429854766579, Press = 1.37217293159989
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -36427.285     -36427.285     -36736.159     -36736.159      298.73213      298.73213      160564.9       160564.9      -163.91522     -163.91522    
     13000  -36431.367     -36431.367     -36735.14      -36735.14       293.79765      293.79765      160608.48      160608.48     -513.98101     -513.98101    
Loop time of 159.215 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.543 ns/day, 44.227 hours/ns, 6.281 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    | 157.28     | 157.28     | 157.28     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21928    | 0.21928    | 0.21928    |   0.0 |  0.14
Output  | 0.00034403 | 0.00034403 | 0.00034403 |   0.0 |  0.00
Modify  | 1.5423     | 1.5423     | 1.5423     |   0.0 |  0.97
Other   |            | 0.1735     |            |       |  0.11

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:       372486 ave      372486 max      372486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372486
Ave neighs/atom = 46.56075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.368500594805, Press = 1.52229664160896
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -36431.367     -36431.367     -36735.14      -36735.14       293.79765      293.79765      160608.48      160608.48     -513.98101     -513.98101    
     14000  -36428.021     -36428.021     -36733.192     -36733.192      295.15096      295.15096      160743.97      160743.97     -1325.5094     -1325.5094    
Loop time of 167.371 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.516 ns/day, 46.492 hours/ns, 5.975 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    | 165.31     | 165.31     | 165.31     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23323    | 0.23323    | 0.23323    |   0.0 |  0.14
Output  | 0.00029138 | 0.00029138 | 0.00029138 |   0.0 |  0.00
Modify  | 1.6449     | 1.6449     | 1.6449     |   0.0 |  0.98
Other   |            | 0.182      |            |       |  0.11

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:       372826 ave      372826 max      372826 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372826
Ave neighs/atom = 46.60325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.278372436783, Press = 2.03859788024741
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -36428.021     -36428.021     -36733.192     -36733.192      295.15096      295.15096      160743.97      160743.97     -1325.5094     -1325.5094    
     15000  -36428.626     -36428.626     -36731.303     -36731.303      292.73761      292.73761      160628.42      160628.42     -699.29425     -699.29425    
Loop time of 152.028 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.568 ns/day, 42.230 hours/ns, 6.578 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    | 150.2      | 150.2      | 150.2      |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21149    | 0.21149    | 0.21149    |   0.0 |  0.14
Output  | 0.00023885 | 0.00023885 | 0.00023885 |   0.0 |  0.00
Modify  | 1.4448     | 1.4448     | 1.4448     |   0.0 |  0.95
Other   |            | 0.167      |            |       |  0.11

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:       372418 ave      372418 max      372418 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372418
Ave neighs/atom = 46.55225
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.12955994299, Press = 1.52863093460898
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -36428.626     -36428.626     -36731.303     -36731.303      292.73761      292.73761      160628.42      160628.42     -699.29425     -699.29425    
     16000  -36435.08      -36435.08      -36731.514     -36731.514      286.69961      286.69961      160545.31      160545.31     -330.76716     -330.76716    
Loop time of 154.952 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.558 ns/day, 43.042 hours/ns, 6.454 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    | 153.09     | 153.09     | 153.09     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21447    | 0.21447    | 0.21447    |   0.0 |  0.14
Output  | 0.00024398 | 0.00024398 | 0.00024398 |   0.0 |  0.00
Modify  | 1.4803     | 1.4803     | 1.4803     |   0.0 |  0.96
Other   |            | 0.1711     |            |       |  0.11

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:       372896 ave      372896 max      372896 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372896
Ave neighs/atom = 46.612
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.114671797762, Press = 1.16237189494265
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -36435.08      -36435.08      -36731.514     -36731.514      286.69961      286.69961      160545.31      160545.31     -330.76716     -330.76716    
     17000  -36428.102     -36428.102     -36730.876     -36730.876      292.83195      292.83195      160554.06      160554.06     -313.87386     -313.87386    
Loop time of 148.354 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.582 ns/day, 41.210 hours/ns, 6.741 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    | 146.59     | 146.59     | 146.59     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20942    | 0.20942    | 0.20942    |   0.0 |  0.14
Output  | 0.0003264  | 0.0003264  | 0.0003264  |   0.0 |  0.00
Modify  | 1.3923     | 1.3923     | 1.3923     |   0.0 |  0.94
Other   |            | 0.165      |            |       |  0.11

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:       373296 ave      373296 max      373296 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373296
Ave neighs/atom = 46.662
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.154456852708, Press = 0.770056644886652
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -36428.102     -36428.102     -36730.876     -36730.876      292.83195      292.83195      160554.06      160554.06     -313.87386     -313.87386    
     18000  -36431.087     -36431.087     -36730.85      -36730.85       289.9198       289.9198       160510.11      160510.11     -97.148267     -97.148267    
Loop time of 159.435 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.542 ns/day, 44.287 hours/ns, 6.272 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    | 157.47     | 157.47     | 157.47     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22415    | 0.22415    | 0.22415    |   0.0 |  0.14
Output  | 0.00024019 | 0.00024019 | 0.00024019 |   0.0 |  0.00
Modify  | 1.5602     | 1.5602     | 1.5602     |   0.0 |  0.98
Other   |            | 0.1765     |            |       |  0.11

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:       373160 ave      373160 max      373160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373160
Ave neighs/atom = 46.645
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.212954174752, Press = 0.492432573508893
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -36431.087     -36431.087     -36730.85      -36730.85       289.9198       289.9198       160510.11      160510.11     -97.148267     -97.148267    
     19000  -36427.028     -36427.028     -36730.464     -36730.464      293.47197      293.47197      160460.98      160460.98      345.37212      345.37212    
Loop time of 144.328 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.599 ns/day, 40.091 hours/ns, 6.929 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    | 142.62     | 142.62     | 142.62     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2098     | 0.2098     | 0.2098     |   0.0 |  0.15
Output  | 0.00028998 | 0.00028998 | 0.00028998 |   0.0 |  0.00
Modify  | 1.3425     | 1.3425     | 1.3425     |   0.0 |  0.93
Other   |            | 0.1589     |            |       |  0.11

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:       373454 ave      373454 max      373454 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373454
Ave neighs/atom = 46.68175
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.236512265711, Press = 1.19602571062599
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -36427.028     -36427.028     -36730.464     -36730.464      293.47197      293.47197      160460.98      160460.98      345.37212      345.37212    
     20000  -36432.982     -36432.982     -36738.533     -36738.533      295.51751      295.51751      160472.14      160472.14      181.59622      181.59622    
Loop time of 144.144 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.599 ns/day, 40.040 hours/ns, 6.937 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    | 142.45     | 142.45     | 142.45     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20652    | 0.20652    | 0.20652    |   0.0 |  0.14
Output  | 0.00025194 | 0.00025194 | 0.00025194 |   0.0 |  0.00
Modify  | 1.3323     | 1.3323     | 1.3323     |   0.0 |  0.92
Other   |            | 0.1592     |            |       |  0.11

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:       373150 ave      373150 max      373150 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373150
Ave neighs/atom = 46.64375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.228154646602, Press = 1.33191478743196
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -36432.982     -36432.982     -36738.533     -36738.533      295.51751      295.51751      160472.14      160472.14      181.59622      181.59622    
     21000  -36427.109     -36427.109     -36731.762     -36731.762      294.64904      294.64904      160440.95      160440.95      366.30627      366.30627    
Loop time of 144.197 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.599 ns/day, 40.055 hours/ns, 6.935 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    | 142.5      | 142.5      | 142.5      |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20697    | 0.20697    | 0.20697    |   0.0 |  0.14
Output  | 0.00029217 | 0.00029217 | 0.00029217 |   0.0 |  0.00
Modify  | 1.3321     | 1.3321     | 1.3321     |   0.0 |  0.92
Other   |            | 0.1583     |            |       |  0.11

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:       372996 ave      372996 max      372996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372996
Ave neighs/atom = 46.6245
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.232102585288, Press = 1.79911808911964
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -36427.109     -36427.109     -36731.762     -36731.762      294.64904      294.64904      160440.95      160440.95      366.30627      366.30627    
     22000  -36426.094     -36426.094     -36734.477     -36734.477      298.25668      298.25668      160461.88      160461.88      306.99823      306.99823    
Loop time of 166.983 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.517 ns/day, 46.384 hours/ns, 5.989 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    | 164.92     | 164.92     | 164.92     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23284    | 0.23284    | 0.23284    |   0.0 |  0.14
Output  | 0.00025219 | 0.00025219 | 0.00025219 |   0.0 |  0.00
Modify  | 1.6507     | 1.6507     | 1.6507     |   0.0 |  0.99
Other   |            | 0.1834     |            |       |  0.11

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:       373274 ave      373274 max      373274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373274
Ave neighs/atom = 46.65925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.247677535751, Press = 1.83243320514547
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -36426.094     -36426.094     -36734.477     -36734.477      298.25668      298.25668      160461.88      160461.88      306.99823      306.99823    
     23000  -36428.757     -36428.757     -36734.936     -36734.936      296.12537      296.12537      160498.97      160498.97      82.429852      82.429852    
Loop time of 167.674 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.515 ns/day, 46.576 hours/ns, 5.964 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    | 165.6      | 165.6      | 165.6      |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23425    | 0.23425    | 0.23425    |   0.0 |  0.14
Output  | 0.00024718 | 0.00024718 | 0.00024718 |   0.0 |  0.00
Modify  | 1.6532     | 1.6532     | 1.6532     |   0.0 |  0.99
Other   |            | 0.1833     |            |       |  0.11

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:       372928 ave      372928 max      372928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372928
Ave neighs/atom = 46.616
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.298901442595, Press = 0.866639277126096
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -36428.757     -36428.757     -36734.936     -36734.936      296.12537      296.12537      160498.97      160498.97      82.429852      82.429852    
     24000  -36426.632     -36426.632     -36734.063     -36734.063      297.33566      297.33566      160460.26      160460.26      314.80812      314.80812    
Loop time of 167.225 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.517 ns/day, 46.451 hours/ns, 5.980 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    | 165.15     | 165.15     | 165.15     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.234      | 0.234      | 0.234      |   0.0 |  0.14
Output  | 0.00025276 | 0.00025276 | 0.00025276 |   0.0 |  0.00
Modify  | 1.6567     | 1.6567     | 1.6567     |   0.0 |  0.99
Other   |            | 0.1831     |            |       |  0.11

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:       373072 ave      373072 max      373072 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373072
Ave neighs/atom = 46.634
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.259396510651, Press = 0.826000238848437
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -36426.632     -36426.632     -36734.063     -36734.063      297.33566      297.33566      160460.26      160460.26      314.80812      314.80812    
     25000  -36425.331     -36425.331     -36729.681     -36729.681      294.35599      294.35599      160498.34      160498.34      57.248963      57.248963    
Loop time of 164.427 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.525 ns/day, 45.674 hours/ns, 6.082 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    | 162.36     | 162.36     | 162.36     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23411    | 0.23411    | 0.23411    |   0.0 |  0.14
Output  | 0.00034124 | 0.00034124 | 0.00034124 |   0.0 |  0.00
Modify  | 1.6465     | 1.6465     | 1.6465     |   0.0 |  1.00
Other   |            | 0.1817     |            |       |  0.11

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:       372778 ave      372778 max      372778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372778
Ave neighs/atom = 46.59725
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.256153208869, Press = 1.11485554509355
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -36425.331     -36425.331     -36729.681     -36729.681      294.35599      294.35599      160498.34      160498.34      57.248963      57.248963    
     26000  -36434.969     -36434.969     -36732.306     -36732.306      287.57404      287.57404      160573.95      160573.95     -508.6516      -508.6516     
Loop time of 167.179 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.517 ns/day, 46.439 hours/ns, 5.982 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    | 165.12     | 165.12     | 165.12     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23338    | 0.23338    | 0.23338    |   0.0 |  0.14
Output  | 0.00024387 | 0.00024387 | 0.00024387 |   0.0 |  0.00
Modify  | 1.6446     | 1.6446     | 1.6446     |   0.0 |  0.98
Other   |            | 0.1847     |            |       |  0.11

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:       373318 ave      373318 max      373318 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373318
Ave neighs/atom = 46.66475
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.272767560475, Press = 1.52929302772417
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -36434.969     -36434.969     -36732.306     -36732.306      287.57404      287.57404      160573.95      160573.95     -508.6516      -508.6516     
     27000  -36429.704     -36429.704     -36730.281     -36730.281      290.70681      290.70681      160610.58      160610.58     -616.26496     -616.26496    
Loop time of 167.755 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.515 ns/day, 46.599 hours/ns, 5.961 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    | 165.69     | 165.69     | 165.69     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23633    | 0.23633    | 0.23633    |   0.0 |  0.14
Output  | 0.00033774 | 0.00033774 | 0.00033774 |   0.0 |  0.00
Modify  | 1.6485     | 1.6485     | 1.6485     |   0.0 |  0.98
Other   |            | 0.1837     |            |       |  0.11

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:       372976 ave      372976 max      372976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372976
Ave neighs/atom = 46.622
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.261200899766, Press = 1.24703095642159
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -36429.704     -36429.704     -36730.281     -36730.281      290.70681      290.70681      160610.58      160610.58     -616.26496     -616.26496    
     28000  -36425.571     -36425.571     -36728.353     -36728.353      292.83929      292.83929      160561.72      160561.72     -330.7028      -330.7028     
Loop time of 155.845 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.554 ns/day, 43.290 hours/ns, 6.417 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    | 153.94     | 153.94     | 153.94     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22007    | 0.22007    | 0.22007    |   0.0 |  0.14
Output  | 0.00023889 | 0.00023889 | 0.00023889 |   0.0 |  0.00
Modify  | 1.5102     | 1.5102     | 1.5102     |   0.0 |  0.97
Other   |            | 0.1712     |            |       |  0.11

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:       372942 ave      372942 max      372942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372942
Ave neighs/atom = 46.61775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.272220240986, Press = 0.775617819081804
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -36425.571     -36425.571     -36728.353     -36728.353      292.83929      292.83929      160561.72      160561.72     -330.7028      -330.7028     
     29000  -36430.227     -36430.227     -36733.792     -36733.792      293.59736      293.59736      160578.32      160578.32     -419.23017     -419.23017    
Loop time of 142.753 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.605 ns/day, 39.654 hours/ns, 7.005 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    | 141.06     | 141.06     | 141.06     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20082    | 0.20082    | 0.20082    |   0.0 |  0.14
Output  | 0.00023899 | 0.00023899 | 0.00023899 |   0.0 |  0.00
Modify  | 1.3307     | 1.3307     | 1.3307     |   0.0 |  0.93
Other   |            | 0.1585     |            |       |  0.11

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:       373120 ave      373120 max      373120 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373120
Ave neighs/atom = 46.64
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.313654523173, Press = 0.632888649873202
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -36430.227     -36430.227     -36733.792     -36733.792      293.59736      293.59736      160578.32      160578.32     -419.23017     -419.23017    
     30000  -36427.861     -36427.861     -36729.489     -36729.489      291.72378      291.72378      160556.12      160556.12     -336.94511     -336.94511    
Loop time of 142.527 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.606 ns/day, 39.591 hours/ns, 7.016 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    | 140.84     | 140.84     | 140.84     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20174    | 0.20174    | 0.20174    |   0.0 |  0.14
Output  | 0.00024035 | 0.00024035 | 0.00024035 |   0.0 |  0.00
Modify  | 1.3295     | 1.3295     | 1.3295     |   0.0 |  0.93
Other   |            | 0.158      |            |       |  0.11

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:       373040 ave      373040 max      373040 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373040
Ave neighs/atom = 46.63
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.286844915911, Press = 0.275306094150836
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -36427.861     -36427.861     -36729.489     -36729.489      291.72378      291.72378      160556.12      160556.12     -336.94511     -336.94511    
     31000  -36430.602     -36430.602     -36733.382     -36733.382      292.83815      292.83815      160565.82      160565.82     -381.03199     -381.03199    
Loop time of 142.555 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.606 ns/day, 39.599 hours/ns, 7.015 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    | 140.86     | 140.86     | 140.86     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20211    | 0.20211    | 0.20211    |   0.0 |  0.14
Output  | 0.00029743 | 0.00029743 | 0.00029743 |   0.0 |  0.00
Modify  | 1.329      | 1.329      | 1.329      |   0.0 |  0.93
Other   |            | 0.1589     |            |       |  0.11

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:       373260 ave      373260 max      373260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373260
Ave neighs/atom = 46.6575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.323771943438, Press = 0.395308200260948
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -36430.602     -36430.602     -36733.382     -36733.382      292.83815      292.83815      160565.82      160565.82     -381.03199     -381.03199    
     32000  -36422.958     -36422.958     -36731.307     -36731.307      298.22464      298.22464      160738.75      160738.75     -1342.9491     -1342.9491    
Loop time of 142.498 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.606 ns/day, 39.583 hours/ns, 7.018 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    | 140.81     | 140.81     | 140.81     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20315    | 0.20315    | 0.20315    |   0.0 |  0.14
Output  | 0.00023969 | 0.00023969 | 0.00023969 |   0.0 |  0.00
Modify  | 1.3289     | 1.3289     | 1.3289     |   0.0 |  0.93
Other   |            | 0.1587     |            |       |  0.11

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:       372996 ave      372996 max      372996 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372996
Ave neighs/atom = 46.6245
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.342802609574, Press = 0.335573969968848
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -36422.958     -36422.958     -36731.307     -36731.307      298.22464      298.22464      160738.75      160738.75     -1342.9491     -1342.9491    
     33000  -36432.152     -36432.152     -36731.763     -36731.763      289.77347      289.77347      160670.91      160670.91     -1118.5663     -1118.5663    
Loop time of 142.48 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.606 ns/day, 39.578 hours/ns, 7.019 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    | 140.79     | 140.79     | 140.79     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20323    | 0.20323    | 0.20323    |   0.0 |  0.14
Output  | 0.0003034  | 0.0003034  | 0.0003034  |   0.0 |  0.00
Modify  | 1.3311     | 1.3311     | 1.3311     |   0.0 |  0.93
Other   |            | 0.1595     |            |       |  0.11

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:       372422 ave      372422 max      372422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372422
Ave neighs/atom = 46.55275
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.376418000991, Press = -0.147041353089968
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -36432.152     -36432.152     -36731.763     -36731.763      289.77347      289.77347      160670.91      160670.91     -1118.5663     -1118.5663    
     34000  -36429.11      -36429.11      -36736.031     -36736.031      296.84308      296.84308      160585.25      160585.25     -472.78523     -472.78523    
Loop time of 142.534 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.606 ns/day, 39.593 hours/ns, 7.016 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    | 140.84     | 140.84     | 140.84     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2051     | 0.2051     | 0.2051     |   0.0 |  0.14
Output  | 0.00024094 | 0.00024094 | 0.00024094 |   0.0 |  0.00
Modify  | 1.3303     | 1.3303     | 1.3303     |   0.0 |  0.93
Other   |            | 0.1577     |            |       |  0.11

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:       373042 ave      373042 max      373042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 373042
Ave neighs/atom = 46.63025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.393068947183, Press = 0.065239010755032
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 = 17 17 17
  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) = 4.679 | 4.679 | 4.679 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -36429.11      -36429.11      -36736.031     -36736.031      296.84308      296.84308      160585.25      160585.25     -472.78523     -472.78523    
     35000  -36428.53      -36428.53      -36730.589     -36730.589      292.14077      292.14077      160625.47      160625.47     -766.42493     -766.42493    
Loop time of 142.457 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.607 ns/day, 39.571 hours/ns, 7.020 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    | 140.77     | 140.77     | 140.77     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.2025     | 0.2025     | 0.2025     |   0.0 |  0.14
Output  | 0.00023975 | 0.00023975 | 0.00023975 |   0.0 |  0.00
Modify  | 1.3305     | 1.3305     | 1.3305     |   0.0 |  0.93
Other   |            | 0.1584     |            |       |  0.11

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:       372584 ave      372584 max      372584 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 372584
Ave neighs/atom = 46.573
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
160505.552179172

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0