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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.521391749382019*${_u_distance}
variable latticeconst_converted equal 3.521391749382019*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139174938202
Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.213917 35.213917 35.213917)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0 0 0) to (35.213917 35.213917 35.213917)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

kim_interactions Ni

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

kim interactions Ni
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimKimJung_2017_NiAlTi__MO_478967255435_002
pair_coeff * * Ni
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43665.9614516893    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*1*${_u_distance})
variable      V0_metal equal 43665.9614516893/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9614516893*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9614516893 Angstroms^3

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

variable temp_converted equal 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 313.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_478967255435_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -17638.129     -17638.129     -17800         -17800          313.15         313.15         43665.961      43665.961      3959.5255      3959.5255    
      1000  -17465.43      -17465.43      -17636.025     -17636.025      330.02728      330.02728      44129.051      44129.051      1692.4911      1692.4911    
Loop time of 107.902 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.801 ns/day, 29.973 hours/ns, 9.268 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    | 107.75     | 107.75     | 107.75     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022645   | 0.022645   | 0.022645   |   0.0 |  0.02
Output  | 0.0001938  | 0.0001938  | 0.0001938  |   0.0 |  0.00
Modify  | 0.11988    | 0.11988    | 0.11988    |   0.0 |  0.11
Other   |            | 0.01146    |            |       |  0.01

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

Total # of neighbors = 536000
Ave neighs/atom = 134
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -17465.43      -17465.43      -17636.025     -17636.025      330.02728      330.02728      44129.051      44129.051      1692.4911      1692.4911    
      2000  -17475.395     -17475.395     -17634.356     -17634.356      307.51999      307.51999      44152.457      44152.457      686.2421       686.2421     
Loop time of 113.928 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.758 ns/day, 31.647 hours/ns, 8.777 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    | 113.77     | 113.77     | 113.77     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023108   | 0.023108   | 0.023108   |   0.0 |  0.02
Output  | 0.00010503 | 0.00010503 | 0.00010503 |   0.0 |  0.00
Modify  | 0.11854    | 0.11854    | 0.11854    |   0.0 |  0.10
Other   |            | 0.01148    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6159 ave        6159 max        6159 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:       541030 ave      541030 max      541030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541030
Ave neighs/atom = 135.2575
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -17475.395     -17475.395     -17634.356     -17634.356      307.51999      307.51999      44152.457      44152.457      686.2421       686.2421     
      3000  -17474.878     -17474.878     -17633.746     -17633.746      307.34121      307.34121      44163.112      44163.112      244.46327      244.46327    
Loop time of 113.771 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.759 ns/day, 31.603 hours/ns, 8.790 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    | 113.62     | 113.62     | 113.62     |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023004   | 0.023004   | 0.023004   |   0.0 |  0.02
Output  | 9.6652e-05 | 9.6652e-05 | 9.6652e-05 |   0.0 |  0.00
Modify  | 0.1185     | 0.1185     | 0.1185     |   0.0 |  0.10
Other   |            | 0.01123    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6134 ave        6134 max        6134 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:       540868 ave      540868 max      540868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540868
Ave neighs/atom = 135.217
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -17474.878     -17474.878     -17633.746     -17633.746      307.34121      307.34121      44163.112      44163.112      244.46327      244.46327    
      4000  -17471.766     -17471.766     -17634.986     -17634.986      315.76117      315.76117      44171.489      44171.489     -64.327457     -64.327457    
Loop time of 113.554 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.761 ns/day, 31.543 hours/ns, 8.806 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    | 113.4      | 113.4      | 113.4      |   0.0 | 99.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022774   | 0.022774   | 0.022774   |   0.0 |  0.02
Output  | 9.5519e-05 | 9.5519e-05 | 9.5519e-05 |   0.0 |  0.00
Modify  | 0.11838    | 0.11838    | 0.11838    |   0.0 |  0.10
Other   |            | 0.01123    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6099 ave        6099 max        6099 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:       540998 ave      540998 max      540998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540998
Ave neighs/atom = 135.2495
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -17471.766     -17471.766     -17634.986     -17634.986      315.76117      315.76117      44171.489      44171.489     -64.327457     -64.327457    
      5000  -17476.646     -17476.646     -17635.938     -17635.938      308.16058      308.16058      44171.708      44171.708     -252.92481     -252.92481    
Loop time of 113.398 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.762 ns/day, 31.499 hours/ns, 8.818 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    | 113.24     | 113.24     | 113.24     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02277    | 0.02277    | 0.02277    |   0.0 |  0.02
Output  | 7.1314e-05 | 7.1314e-05 | 7.1314e-05 |   0.0 |  0.00
Modify  | 0.11915    | 0.11915    | 0.11915    |   0.0 |  0.11
Other   |            | 0.0113     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6157 ave        6157 max        6157 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:       540832 ave      540832 max      540832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540832
Ave neighs/atom = 135.208
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 = 310.2377759407, Press = -329.083883355519
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -17476.646     -17476.646     -17635.938     -17635.938      308.16058      308.16058      44171.708      44171.708     -252.92481     -252.92481    
      6000  -17470.732     -17470.732     -17633.121     -17633.121      314.15272      314.15272      44206.033      44206.033     -1336.9601     -1336.9601    
Loop time of 113.575 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.761 ns/day, 31.549 hours/ns, 8.805 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    | 113.42     | 113.42     | 113.42     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022699   | 0.022699   | 0.022699   |   0.0 |  0.02
Output  | 6.7076e-05 | 6.7076e-05 | 6.7076e-05 |   0.0 |  0.00
Modify  | 0.12288    | 0.12288    | 0.12288    |   0.0 |  0.11
Other   |            | 0.01128    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6111 ave        6111 max        6111 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:       540782 ave      540782 max      540782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540782
Ave neighs/atom = 135.1955
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.719651865956, Press = -43.7269581145357
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -17470.732     -17470.732     -17633.121     -17633.121      314.15272      314.15272      44206.033      44206.033     -1336.9601     -1336.9601    
      7000  -17476.47      -17476.47      -17637.072     -17637.072      310.69572      310.69572      44235.966      44235.966     -3006.0904     -3006.0904    
Loop time of 113.311 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.763 ns/day, 31.475 hours/ns, 8.825 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.15     | 113.15     | 113.15     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022622   | 0.022622   | 0.022622   |   0.0 |  0.02
Output  | 7.2967e-05 | 7.2967e-05 | 7.2967e-05 |   0.0 |  0.00
Modify  | 0.12287    | 0.12287    | 0.12287    |   0.0 |  0.11
Other   |            | 0.01117    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6117 ave        6117 max        6117 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:       540790 ave      540790 max      540790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540790
Ave neighs/atom = 135.1975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.98062147155, Press = -16.9947107078677
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -17476.47      -17476.47      -17637.072     -17637.072      310.69572      310.69572      44235.966      44235.966     -3006.0904     -3006.0904    
      8000  -17473.415     -17473.415     -17636.107     -17636.107      314.7378       314.7378       44222.673      44222.673     -2310.4738     -2310.4738    
Loop time of 113.571 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.761 ns/day, 31.547 hours/ns, 8.805 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    | 113.41     | 113.41     | 113.41     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022714   | 0.022714   | 0.022714   |   0.0 |  0.02
Output  | 5.8871e-05 | 5.8871e-05 | 5.8871e-05 |   0.0 |  0.00
Modify  | 0.1225     | 0.1225     | 0.1225     |   0.0 |  0.11
Other   |            | 0.01122    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6116 ave        6116 max        6116 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:       540486 ave      540486 max      540486 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540486
Ave neighs/atom = 135.1215
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.909717620473, Press = 1.77649499033356
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -17473.415     -17473.415     -17636.107     -17636.107      314.7378       314.7378       44222.673      44222.673     -2310.4738     -2310.4738    
      9000  -17477.288     -17477.288     -17638.439     -17638.439      311.75657      311.75657      44179.74       44179.74      -813.34488     -813.34488    
Loop time of 113.55 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.761 ns/day, 31.542 hours/ns, 8.807 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    | 113.39     | 113.39     | 113.39     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022526   | 0.022526   | 0.022526   |   0.0 |  0.02
Output  | 5.6927e-05 | 5.6927e-05 | 5.6927e-05 |   0.0 |  0.00
Modify  | 0.1228     | 0.1228     | 0.1228     |   0.0 |  0.11
Other   |            | 0.0113     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6104 ave        6104 max        6104 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:       540644 ave      540644 max      540644 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540644
Ave neighs/atom = 135.161
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.666836227076, Press = 3.30890441571588
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -17477.288     -17477.288     -17638.439     -17638.439      311.75657      311.75657      44179.74       44179.74      -813.34488     -813.34488    
     10000  -17472.137     -17472.137     -17634.699     -17634.699      314.4876       314.4876       44169.605      44169.605     -38.369886     -38.369886    
Loop time of 113.687 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.760 ns/day, 31.580 hours/ns, 8.796 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    | 113.53     | 113.53     | 113.53     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022677   | 0.022677   | 0.022677   |   0.0 |  0.02
Output  | 8.1203e-05 | 8.1203e-05 | 8.1203e-05 |   0.0 |  0.00
Modify  | 0.12266    | 0.12266    | 0.12266    |   0.0 |  0.11
Other   |            | 0.0111     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6088 ave        6088 max        6088 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:       540806 ave      540806 max      540806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540806
Ave neighs/atom = 135.2015
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.7311302273, Press = 4.51307242927173
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -17472.137     -17472.137     -17634.699     -17634.699      314.4876       314.4876       44169.605      44169.605     -38.369886     -38.369886    
     11000  -17474.546     -17474.546     -17634.707     -17634.707      309.84105      309.84105      44142.977      44142.977      977.00974      977.00974    
Loop time of 113.559 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.761 ns/day, 31.544 hours/ns, 8.806 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    | 113.4      | 113.4      | 113.4      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022978   | 0.022978   | 0.022978   |   0.0 |  0.02
Output  | 6.7898e-05 | 6.7898e-05 | 6.7898e-05 |   0.0 |  0.00
Modify  | 0.12302    | 0.12302    | 0.12302    |   0.0 |  0.11
Other   |            | 0.01119    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6160 ave        6160 max        6160 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:       540940 ave      540940 max      540940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540940
Ave neighs/atom = 135.235
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.939599387939, Press = 3.02368937452905
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -17474.546     -17474.546     -17634.707     -17634.707      309.84105      309.84105      44142.977      44142.977      977.00974      977.00974    
     12000  -17468.022     -17468.022     -17636.678     -17636.678      326.27616      326.27616      44119.592      44119.592      2036.5542      2036.5542    
Loop time of 113.692 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.760 ns/day, 31.581 hours/ns, 8.796 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    | 113.53     | 113.53     | 113.53     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022807   | 0.022807   | 0.022807   |   0.0 |  0.02
Output  | 6.4922e-05 | 6.4922e-05 | 6.4922e-05 |   0.0 |  0.00
Modify  | 0.1231     | 0.1231     | 0.1231     |   0.0 |  0.11
Other   |            | 0.01114    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6122 ave        6122 max        6122 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:       541174 ave      541174 max      541174 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541174
Ave neighs/atom = 135.2935
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.088057198535, Press = 5.44448048341937
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -17468.022     -17468.022     -17636.678     -17636.678      326.27616      326.27616      44119.592      44119.592      2036.5542      2036.5542    
     13000  -17476.449     -17476.449     -17636.809     -17636.809      310.22613      310.22613      44066.125      44066.125      4054.0007      4054.0007    
Loop time of 113.415 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.762 ns/day, 31.504 hours/ns, 8.817 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    | 113.26     | 113.26     | 113.26     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02295    | 0.02295    | 0.02295    |   0.0 |  0.02
Output  | 6.0203e-05 | 6.0203e-05 | 6.0203e-05 |   0.0 |  0.00
Modify  | 0.12272    | 0.12272    | 0.12272    |   0.0 |  0.11
Other   |            | 0.01118    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6186 ave        6186 max        6186 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:       541112 ave      541112 max      541112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541112
Ave neighs/atom = 135.278
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.171709149157, Press = 0.937883251837819
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -17476.449     -17476.449     -17636.809     -17636.809      310.22613      310.22613      44066.125      44066.125      4054.0007      4054.0007    
     14000  -17471.243     -17471.243     -17633.47      -17633.47       313.83938      313.83938      44135.188      44135.188      1633.1307      1633.1307    
Loop time of 113.623 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.760 ns/day, 31.562 hours/ns, 8.801 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    | 113.47     | 113.47     | 113.47     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022972   | 0.022972   | 0.022972   |   0.0 |  0.02
Output  | 0.00010683 | 0.00010683 | 0.00010683 |   0.0 |  0.00
Modify  | 0.12281    | 0.12281    | 0.12281    |   0.0 |  0.11
Other   |            | 0.01123    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6195 ave        6195 max        6195 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:       541274 ave      541274 max      541274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541274
Ave neighs/atom = 135.3185
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.304813535806, Press = -1.91022880785241
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -17471.243     -17471.243     -17633.47      -17633.47       313.83938      313.83938      44135.188      44135.188      1633.1307      1633.1307    
     15000  -17476.904     -17476.904     -17636.926     -17636.926      309.5725       309.5725       44138.261      44138.261      1037.1201      1037.1201    
Loop time of 113.548 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.761 ns/day, 31.541 hours/ns, 8.807 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    | 113.39     | 113.39     | 113.39     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02297    | 0.02297    | 0.02297    |   0.0 |  0.02
Output  | 5.9191e-05 | 5.9191e-05 | 5.9191e-05 |   0.0 |  0.00
Modify  | 0.12317    | 0.12317    | 0.12317    |   0.0 |  0.11
Other   |            | 0.01118    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6165 ave        6165 max        6165 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:       541028 ave      541028 max      541028 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541028
Ave neighs/atom = 135.257
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.406583004426, Press = -1.89542844116965
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -17476.904     -17476.904     -17636.926     -17636.926      309.5725       309.5725       44138.261      44138.261      1037.1201      1037.1201    
     16000  -17472.096     -17472.096     -17636.039     -17636.039      317.15759      317.15759      44157.083      44157.083      502.25522      502.25522    
Loop time of 113.504 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.761 ns/day, 31.529 hours/ns, 8.810 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    | 113.35     | 113.35     | 113.35     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022687   | 0.022687   | 0.022687   |   0.0 |  0.02
Output  | 5.6466e-05 | 5.6466e-05 | 5.6466e-05 |   0.0 |  0.00
Modify  | 0.12285    | 0.12285    | 0.12285    |   0.0 |  0.11
Other   |            | 0.01123    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6129 ave        6129 max        6129 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:       540982 ave      540982 max      540982 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540982
Ave neighs/atom = 135.2455
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.351426836334, Press = -3.54395927810113
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -17472.096     -17472.096     -17636.039     -17636.039      317.15759      317.15759      44157.083      44157.083      502.25522      502.25522    
     17000  -17476.127     -17476.127     -17635.551     -17635.551      308.41686      308.41686      44182.34       44182.34      -709.89072     -709.89072    
Loop time of 113.656 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.760 ns/day, 31.571 hours/ns, 8.798 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    | 113.5      | 113.5      | 113.5      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023085   | 0.023085   | 0.023085   |   0.0 |  0.02
Output  | 5.9722e-05 | 5.9722e-05 | 5.9722e-05 |   0.0 |  0.00
Modify  | 0.123      | 0.123      | 0.123      |   0.0 |  0.11
Other   |            | 0.0112     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6164 ave        6164 max        6164 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:       540842 ave      540842 max      540842 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540842
Ave neighs/atom = 135.2105
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.372154904019, Press = -6.33408712097863
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -17476.127     -17476.127     -17635.551     -17635.551      308.41686      308.41686      44182.34       44182.34      -709.89072     -709.89072    
     18000  -17473.024     -17473.024     -17634.686     -17634.686      312.74488      312.74488      44237.88       44237.88      -2814.5173     -2814.5173    
Loop time of 113.502 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.761 ns/day, 31.528 hours/ns, 8.810 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    | 113.35     | 113.35     | 113.35     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022725   | 0.022725   | 0.022725   |   0.0 |  0.02
Output  | 8.1513e-05 | 8.1513e-05 | 8.1513e-05 |   0.0 |  0.00
Modify  | 0.12311    | 0.12311    | 0.12311    |   0.0 |  0.11
Other   |            | 0.0112     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6107 ave        6107 max        6107 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:       540866 ave      540866 max      540866 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540866
Ave neighs/atom = 135.2165
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.347917790759, Press = -5.89085707127833
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -17473.024     -17473.024     -17634.686     -17634.686      312.74488      312.74488      44237.88       44237.88      -2814.5173     -2814.5173    
     19000  -17474.996     -17474.996     -17634.126     -17634.126      307.8463       307.8463       44219.73       44219.73      -2139.6506     -2139.6506    
Loop time of 113.444 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.762 ns/day, 31.512 hours/ns, 8.815 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    | 113.29     | 113.29     | 113.29     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022621   | 0.022621   | 0.022621   |   0.0 |  0.02
Output  | 4.1588e-05 | 4.1588e-05 | 4.1588e-05 |   0.0 |  0.00
Modify  | 0.12262    | 0.12262    | 0.12262    |   0.0 |  0.11
Other   |            | 0.0112     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6119 ave        6119 max        6119 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:       540640 ave      540640 max      540640 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540640
Ave neighs/atom = 135.16
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.345868121949, Press = -1.3383930824221
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -17474.996     -17474.996     -17634.126     -17634.126      307.8463       307.8463       44219.73       44219.73      -2139.6506     -2139.6506    
     20000  -17468.182     -17468.182     -17632.141     -17632.141      317.19025      317.19025      44217.455      44217.455     -1693.3482     -1693.3482    
Loop time of 113.486 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.761 ns/day, 31.524 hours/ns, 8.812 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.33     | 113.33     | 113.33     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022772   | 0.022772   | 0.022772   |   0.0 |  0.02
Output  | 5.9522e-05 | 5.9522e-05 | 5.9522e-05 |   0.0 |  0.00
Modify  | 0.12272    | 0.12272    | 0.12272    |   0.0 |  0.11
Other   |            | 0.01106    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6113 ave        6113 max        6113 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:       540650 ave      540650 max      540650 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540650
Ave neighs/atom = 135.1625
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.40620563739, Press = 0.239625919496449
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -17468.182     -17468.182     -17632.141     -17632.141      317.19025      317.19025      44217.455      44217.455     -1693.3482     -1693.3482    
     21000  -17474.806     -17474.806     -17635.371     -17635.371      310.62279      310.62279      44194.956      44194.956     -1204.7678     -1204.7678    
Loop time of 113.35 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.762 ns/day, 31.486 hours/ns, 8.822 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    | 113.19     | 113.19     | 113.19     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022895   | 0.022895   | 0.022895   |   0.0 |  0.02
Output  | 5.8901e-05 | 5.8901e-05 | 5.8901e-05 |   0.0 |  0.00
Modify  | 0.12292    | 0.12292    | 0.12292    |   0.0 |  0.11
Other   |            | 0.01124    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6155 ave        6155 max        6155 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:       540840 ave      540840 max      540840 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540840
Ave neighs/atom = 135.21
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.506786023158, Press = 1.46811879141919
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -17474.806     -17474.806     -17635.371     -17635.371      310.62279      310.62279      44194.956      44194.956     -1204.7678     -1204.7678    
     22000  -17468.693     -17468.693     -17633.846     -17633.846      319.4982       319.4982       44184.849      44184.849     -531.81622     -531.81622    
Loop time of 113.535 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.761 ns/day, 31.537 hours/ns, 8.808 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    | 113.38     | 113.38     | 113.38     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022598   | 0.022598   | 0.022598   |   0.0 |  0.02
Output  | 5.2679e-05 | 5.2679e-05 | 5.2679e-05 |   0.0 |  0.00
Modify  | 0.12283    | 0.12283    | 0.12283    |   0.0 |  0.11
Other   |            | 0.01111    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6095 ave        6095 max        6095 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:       540822 ave      540822 max      540822 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540822
Ave neighs/atom = 135.2055
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.53566152244, Press = 1.31739712851631
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -17468.693     -17468.693     -17633.846     -17633.846      319.4982       319.4982       44184.849      44184.849     -531.81622     -531.81622    
     23000  -17474.01      -17474.01      -17637.33      -17637.33       315.95382      315.95382      44153.989      44153.989      431.36816      431.36816    
Loop time of 113.394 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.762 ns/day, 31.498 hours/ns, 8.819 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    | 113.24     | 113.24     | 113.24     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022756   | 0.022756   | 0.022756   |   0.0 |  0.02
Output  | 6.3639e-05 | 6.3639e-05 | 6.3639e-05 |   0.0 |  0.00
Modify  | 0.12282    | 0.12282    | 0.12282    |   0.0 |  0.11
Other   |            | 0.0111     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6112 ave        6112 max        6112 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:       540868 ave      540868 max      540868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540868
Ave neighs/atom = 135.217
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.465303247607, Press = 1.9908508164977
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -17474.01      -17474.01      -17637.33      -17637.33       315.95382      315.95382      44153.989      44153.989      431.36816      431.36816    
     24000  -17480.902     -17480.902     -17640.974     -17640.974      309.66964      309.66964      44092.729      44092.729      2410.2152      2410.2152    
Loop time of 113.339 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.762 ns/day, 31.483 hours/ns, 8.823 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    | 113.18     | 113.18     | 113.18     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02271    | 0.02271    | 0.02271    |   0.0 |  0.02
Output  | 5.2809e-05 | 5.2809e-05 | 5.2809e-05 |   0.0 |  0.00
Modify  | 0.12296    | 0.12296    | 0.12296    |   0.0 |  0.11
Other   |            | 0.01111    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6095 ave        6095 max        6095 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:       540944 ave      540944 max      540944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540944
Ave neighs/atom = 135.236
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.403083032761, Press = 2.61583742938897
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -17480.902     -17480.902     -17640.974     -17640.974      309.66964      309.66964      44092.729      44092.729      2410.2152      2410.2152    
     25000  -17471.437     -17471.437     -17638.401     -17638.401      323.00226      323.00226      44101          44101          2640.1779      2640.1779    
Loop time of 113.41 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.762 ns/day, 31.503 hours/ns, 8.818 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    | 113.25     | 113.25     | 113.25     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022878   | 0.022878   | 0.022878   |   0.0 |  0.02
Output  | 5.1907e-05 | 5.1907e-05 | 5.1907e-05 |   0.0 |  0.00
Modify  | 0.12273    | 0.12273    | 0.12273    |   0.0 |  0.11
Other   |            | 0.01117    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6192 ave        6192 max        6192 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:       541190 ave      541190 max      541190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541190
Ave neighs/atom = 135.2975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.331915858092, Press = 0.377044593387137
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -17471.437     -17471.437     -17638.401     -17638.401      323.00226      323.00226      44101          44101          2640.1779      2640.1779    
     26000  -17478.179     -17478.179     -17638.368     -17638.368      309.89692      309.89692      44120.196      44120.196      1657.4022      1657.4022    
Loop time of 113.418 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.762 ns/day, 31.505 hours/ns, 8.817 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    | 113.26     | 113.26     | 113.26     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022697   | 0.022697   | 0.022697   |   0.0 |  0.02
Output  | 5.7218e-05 | 5.7218e-05 | 5.7218e-05 |   0.0 |  0.00
Modify  | 0.12271    | 0.12271    | 0.12271    |   0.0 |  0.11
Other   |            | 0.01107    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6126 ave        6126 max        6126 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:       541132 ave      541132 max      541132 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541132
Ave neighs/atom = 135.283
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.242409417703, Press = -0.912205541853967
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -17478.179     -17478.179     -17638.368     -17638.368      309.89692      309.89692      44120.196      44120.196      1657.4022      1657.4022    
     27000  -17475.591     -17475.591     -17637.081     -17637.081      312.41408      312.41408      44141.521      44141.521      928.62702      928.62702    
Loop time of 113.547 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.761 ns/day, 31.541 hours/ns, 8.807 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    | 113.39     | 113.39     | 113.39     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022779   | 0.022779   | 0.022779   |   0.0 |  0.02
Output  | 5.2899e-05 | 5.2899e-05 | 5.2899e-05 |   0.0 |  0.00
Modify  | 0.12291    | 0.12291    | 0.12291    |   0.0 |  0.11
Other   |            | 0.01122    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6143 ave        6143 max        6143 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:       541006 ave      541006 max      541006 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541006
Ave neighs/atom = 135.2515
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.186322436166, Press = -1.71063252988418
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -17475.591     -17475.591     -17637.081     -17637.081      312.41408      312.41408      44141.521      44141.521      928.62702      928.62702    
     28000  -17479.023     -17479.023     -17640.403     -17640.403      312.20097      312.20097      44163.095      44163.095     -317.84137     -317.84137    
Loop time of 113.45 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.762 ns/day, 31.514 hours/ns, 8.814 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    | 113.29     | 113.29     | 113.29     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022606   | 0.022606   | 0.022606   |   0.0 |  0.02
Output  | 5.6696e-05 | 5.6696e-05 | 5.6696e-05 |   0.0 |  0.00
Modify  | 0.12279    | 0.12279    | 0.12279    |   0.0 |  0.11
Other   |            | 0.01119    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6115 ave        6115 max        6115 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:       540994 ave      540994 max      540994 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540994
Ave neighs/atom = 135.2485
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.187880583721, Press = -1.85806955274745
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -17479.023     -17479.023     -17640.403     -17640.403      312.20097      312.20097      44163.095      44163.095     -317.84137     -317.84137    
     29000  -17472.522     -17472.522     -17635.86      -17635.86       315.98803      315.98803      44193.63       44193.63      -1144.2007     -1144.2007    
Loop time of 113.665 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.760 ns/day, 31.574 hours/ns, 8.798 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    | 113.51     | 113.51     | 113.51     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02303    | 0.02303    | 0.02303    |   0.0 |  0.02
Output  | 5.2279e-05 | 5.2279e-05 | 5.2279e-05 |   0.0 |  0.00
Modify  | 0.12305    | 0.12305    | 0.12305    |   0.0 |  0.11
Other   |            | 0.01112    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6165 ave        6165 max        6165 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:       540828 ave      540828 max      540828 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540828
Ave neighs/atom = 135.207
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.124484178113, Press = -2.28840952558015
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -17472.522     -17472.522     -17635.86      -17635.86       315.98803      315.98803      44193.63       44193.63      -1144.2007     -1144.2007    
     30000  -17475.246     -17475.246     -17635.931     -17635.931      310.85604      310.85604      44229.327      44229.327     -2684.4521     -2684.4521    
Loop time of 113.481 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.761 ns/day, 31.522 hours/ns, 8.812 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 113.32     | 113.32     | 113.32     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022566   | 0.022566   | 0.022566   |   0.0 |  0.02
Output  | 5.1257e-05 | 5.1257e-05 | 5.1257e-05 |   0.0 |  0.00
Modify  | 0.12276    | 0.12276    | 0.12276    |   0.0 |  0.11
Other   |            | 0.01109    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6071 ave        6071 max        6071 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:       540930 ave      540930 max      540930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540930
Ave neighs/atom = 135.2325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.119568508706, Press = -2.37741483626989
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -17475.246     -17475.246     -17635.931     -17635.931      310.85604      310.85604      44229.327      44229.327     -2684.4521     -2684.4521    
     31000  -17472.11      -17472.11      -17635.574     -17635.574      316.23284      316.23284      44260.898      44260.898     -3841.7563     -3841.7563    
Loop time of 113.497 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.761 ns/day, 31.527 hours/ns, 8.811 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    | 113.34     | 113.34     | 113.34     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022809   | 0.022809   | 0.022809   |   0.0 |  0.02
Output  | 5.323e-05  | 5.323e-05  | 5.323e-05  |   0.0 |  0.00
Modify  | 0.12278    | 0.12278    | 0.12278    |   0.0 |  0.11
Other   |            | 0.01127    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6161 ave        6161 max        6161 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:       540746 ave      540746 max      540746 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540746
Ave neighs/atom = 135.1865
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.128868503378, Press = -0.305516800412556
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -17472.11      -17472.11      -17635.574     -17635.574      316.23284      316.23284      44260.898      44260.898     -3841.7563     -3841.7563    
     32000  -17474.723     -17474.723     -17633.662     -17633.662      307.47791      307.47791      44191.284      44191.284     -943.04921     -943.04921    
Loop time of 113.353 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.762 ns/day, 31.487 hours/ns, 8.822 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    | 113.2      | 113.2      | 113.2      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022323   | 0.022323   | 0.022323   |   0.0 |  0.02
Output  | 6.4431e-05 | 6.4431e-05 | 6.4431e-05 |   0.0 |  0.00
Modify  | 0.1228     | 0.1228     | 0.1228     |   0.0 |  0.11
Other   |            | 0.01111    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6004 ave        6004 max        6004 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:       540526 ave      540526 max      540526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540526
Ave neighs/atom = 135.1315
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.196855933412, Press = 0.57704864349912
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -17474.723     -17474.723     -17633.662     -17633.662      307.47791      307.47791      44191.284      44191.284     -943.04921     -943.04921    
     33000  -17471.134     -17471.134     -17634.374     -17634.374      315.79819      315.79819      44185.876      44185.876     -605.14978     -605.14978    
Loop time of 113.179 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.763 ns/day, 31.439 hours/ns, 8.836 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    | 113.02     | 113.02     | 113.02     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022919   | 0.022919   | 0.022919   |   0.0 |  0.02
Output  | 5.324e-05  | 5.324e-05  | 5.324e-05  |   0.0 |  0.00
Modify  | 0.12303    | 0.12303    | 0.12303    |   0.0 |  0.11
Other   |            | 0.01127    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6168 ave        6168 max        6168 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:       540830 ave      540830 max      540830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540830
Ave neighs/atom = 135.2075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.229729120576, Press = 1.07283445376628
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -17471.134     -17471.134     -17634.374     -17634.374      315.79819      315.79819      44185.876      44185.876     -605.14978     -605.14978    
     34000  -17476.421     -17476.421     -17638.08      -17638.08       312.74         312.74         44163.278      44163.278     -119.37279     -119.37279    
Loop time of 113.543 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.761 ns/day, 31.540 hours/ns, 8.807 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    | 113.39     | 113.39     | 113.39     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022648   | 0.022648   | 0.022648   |   0.0 |  0.02
Output  | 6.2247e-05 | 6.2247e-05 | 6.2247e-05 |   0.0 |  0.00
Modify  | 0.123      | 0.123      | 0.123      |   0.0 |  0.11
Other   |            | 0.01121    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6109 ave        6109 max        6109 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:       540888 ave      540888 max      540888 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540888
Ave neighs/atom = 135.222
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.270425995991, Press = 1.5424045007176
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -17476.421     -17476.421     -17638.08      -17638.08       312.74         312.74         44163.278      44163.278     -119.37279     -119.37279    
     35000  -17474.631     -17474.631     -17635.462     -17635.462      311.1396       311.1396       44146.105      44146.105      871.15251      871.15251    
Loop time of 113.676 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.760 ns/day, 31.577 hours/ns, 8.797 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    | 113.52     | 113.52     | 113.52     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022749   | 0.022749   | 0.022749   |   0.0 |  0.02
Output  | 5.9111e-05 | 5.9111e-05 | 5.9111e-05 |   0.0 |  0.00
Modify  | 0.12322    | 0.12322    | 0.12322    |   0.0 |  0.11
Other   |            | 0.01118    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6112 ave        6112 max        6112 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:       540824 ave      540824 max      540824 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540824
Ave neighs/atom = 135.206
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.270766599343, Press = 2.57888464921652
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -17474.631     -17474.631     -17635.462     -17635.462      311.1396       311.1396       44146.105      44146.105      871.15251      871.15251    
     36000  -17473.335     -17473.335     -17636.232     -17636.232      315.13519      315.13519      44120.38       44120.38       1839.5592      1839.5592    
Loop time of 113.682 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.760 ns/day, 31.578 hours/ns, 8.796 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    | 113.52     | 113.52     | 113.52     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022824   | 0.022824   | 0.022824   |   0.0 |  0.02
Output  | 5.7428e-05 | 5.7428e-05 | 5.7428e-05 |   0.0 |  0.00
Modify  | 0.12319    | 0.12319    | 0.12319    |   0.0 |  0.11
Other   |            | 0.0113     |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6139 ave        6139 max        6139 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:       540930 ave      540930 max      540930 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540930
Ave neighs/atom = 135.2325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.270468906926, Press = 2.19765946050208
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -17473.335     -17473.335     -17636.232     -17636.232      315.13519      315.13519      44120.38       44120.38       1839.5592      1839.5592    
     37000  -17477.131     -17477.131     -17635.468     -17635.468      306.31215      306.31215      44128.806      44128.806      1524.6614      1524.6614    
Loop time of 113.604 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.761 ns/day, 31.557 hours/ns, 8.802 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    | 113.45     | 113.45     | 113.45     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022859   | 0.022859   | 0.022859   |   0.0 |  0.02
Output  | 5.313e-05  | 5.313e-05  | 5.313e-05  |   0.0 |  0.00
Modify  | 0.12346    | 0.12346    | 0.12346    |   0.0 |  0.11
Other   |            | 0.01123    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6169 ave        6169 max        6169 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:       541034 ave      541034 max      541034 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541034
Ave neighs/atom = 135.2585
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.284240274299, Press = 0.372071806023243
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -17477.131     -17477.131     -17635.468     -17635.468      306.31215      306.31215      44128.806      44128.806      1524.6614      1524.6614    
     38000  -17475.38      -17475.38      -17634.429     -17634.429      307.69047      307.69047      44129.736      44129.736      1598.2267      1598.2267    
Loop time of 113.71 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.760 ns/day, 31.586 hours/ns, 8.794 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    | 113.55     | 113.55     | 113.55     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022574   | 0.022574   | 0.022574   |   0.0 |  0.02
Output  | 5.2619e-05 | 5.2619e-05 | 5.2619e-05 |   0.0 |  0.00
Modify  | 0.12266    | 0.12266    | 0.12266    |   0.0 |  0.11
Other   |            | 0.01115    |            |       |  0.01

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           6093 ave        6093 max        6093 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:       541044 ave      541044 max      541044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541044
Ave neighs/atom = 135.261
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
44166.5956762007

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0