# 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 = 0.003 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_MahataMukhopadhyayAsleZaeem_2022_AlNi__MO_461927113651_001
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 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 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  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 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_461927113651_001#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -17669.144     -17669.144     -17800         -17800          253.15         253.15         43665.961      43665.961      3200.9062      3200.9062    
      1000  -17530.478     -17530.478     -17660.773     -17660.773      252.06487      252.06487      44058.236      44058.236     -1336.0233     -1336.0233    
Loop time of 357.135 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.242 ns/day, 99.204 hours/ns, 2.800 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 356.2      | 356.2      | 356.2      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14721    | 0.14721    | 0.14721    |   0.0 |  0.04
Output  | 0.00031748 | 0.00031748 | 0.00031748 |   0.0 |  0.00
Modify  | 0.68958    | 0.68958    | 0.68958    |   0.0 |  0.19
Other   |            | 0.09997    |            |       |  0.03

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:       344000 ave      344000 max      344000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 344000
Ave neighs/atom = 86
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -17530.478     -17530.478     -17660.773     -17660.773      252.06487      252.06487      44058.236      44058.236     -1336.0233     -1336.0233    
      2000  -17537.335     -17537.335     -17671.861     -17671.861      260.24971      260.24971      44000.801      44000.801      314.68394      314.68394    
Loop time of 385.635 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.224 ns/day, 107.121 hours/ns, 2.593 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 384.67     | 384.67     | 384.67     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15151    | 0.15151    | 0.15151    |   0.0 |  0.04
Output  | 0.00023331 | 0.00023331 | 0.00023331 |   0.0 |  0.00
Modify  | 0.71275    | 0.71275    | 0.71275    |   0.0 |  0.18
Other   |            | 0.1022     |            |       |  0.03

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:       342618 ave      342618 max      342618 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342618
Ave neighs/atom = 85.6545
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -17537.335     -17537.335     -17671.861     -17671.861      260.24971      260.24971      44000.801      44000.801      314.68394      314.68394    
      3000  -17537.766     -17537.766     -17667.163     -17667.163      250.32721      250.32721      44009.686      44009.686      249.756        249.756      
Loop time of 387.384 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.223 ns/day, 107.607 hours/ns, 2.581 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 386.41     | 386.41     | 386.41     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15225    | 0.15225    | 0.15225    |   0.0 |  0.04
Output  | 0.00023315 | 0.00023315 | 0.00023315 |   0.0 |  0.00
Modify  | 0.71832    | 0.71832    | 0.71832    |   0.0 |  0.19
Other   |            | 0.1025     |            |       |  0.03

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:       342790 ave      342790 max      342790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342790
Ave neighs/atom = 85.6975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -17537.766     -17537.766     -17667.163     -17667.163      250.32721      250.32721      44009.686      44009.686      249.756        249.756      
      4000  -17535.157     -17535.157     -17662.212     -17662.212      245.79608      245.79608      44018.08       44018.08       256.52898      256.52898    
Loop time of 389.22 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.222 ns/day, 108.117 hours/ns, 2.569 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 388.24     | 388.24     | 388.24     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15251    | 0.15251    | 0.15251    |   0.0 |  0.04
Output  | 0.0002676  | 0.0002676  | 0.0002676  |   0.0 |  0.00
Modify  | 0.72563    | 0.72563    | 0.72563    |   0.0 |  0.19
Other   |            | 0.1038     |            |       |  0.03

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:       342790 ave      342790 max      342790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342790
Ave neighs/atom = 85.6975
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -17535.157     -17535.157     -17662.212     -17662.212      245.79608      245.79608      44018.08       44018.08       256.52898      256.52898    
      5000  -17539.18      -17539.18      -17669.527     -17669.527      252.16533      252.16533      43989.978      43989.978      962.66332      962.66332    
Loop time of 389.329 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.222 ns/day, 108.147 hours/ns, 2.569 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 388.34     | 388.34     | 388.34     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15238    | 0.15238    | 0.15238    |   0.0 |  0.04
Output  | 0.00018865 | 0.00018865 | 0.00018865 |   0.0 |  0.00
Modify  | 0.73362    | 0.73362    | 0.73362    |   0.0 |  0.19
Other   |            | 0.1032     |            |       |  0.03

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:       342778 ave      342778 max      342778 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342778
Ave neighs/atom = 85.6945
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 = 251.099301568321, Press = -493.797983111411
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -17539.18      -17539.18      -17669.527     -17669.527      252.16533      252.16533      43989.978      43989.978      962.66332      962.66332    
      6000  -17534.389     -17534.389     -17665.819     -17665.819      254.26065      254.26065      44070.297      44070.297     -2177.9958     -2177.9958    
Loop time of 386.93 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.223 ns/day, 107.481 hours/ns, 2.584 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 385.93     | 385.93     | 385.93     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15092    | 0.15092    | 0.15092    |   0.0 |  0.04
Output  | 0.00023962 | 0.00023962 | 0.00023962 |   0.0 |  0.00
Modify  | 0.74362    | 0.74362    | 0.74362    |   0.0 |  0.19
Other   |            | 0.1017     |            |       |  0.03

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:       342906 ave      342906 max      342906 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342906
Ave neighs/atom = 85.7265
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 = 252.847942933622, Press = -28.389203743171
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -17534.389     -17534.389     -17665.819     -17665.819      254.26065      254.26065      44070.297      44070.297     -2177.9958     -2177.9958    
      7000  -17538.366     -17538.366     -17666.556     -17666.556      247.99124      247.99124      43960.991      43960.991      2249.6143      2249.6143    
Loop time of 392.275 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.220 ns/day, 108.965 hours/ns, 2.549 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 391.26     | 391.26     | 391.26     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15354    | 0.15354    | 0.15354    |   0.0 |  0.04
Output  | 0.00023272 | 0.00023272 | 0.00023272 |   0.0 |  0.00
Modify  | 0.76046    | 0.76046    | 0.76046    |   0.0 |  0.19
Other   |            | 0.1044     |            |       |  0.03

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:       342648 ave      342648 max      342648 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342648
Ave neighs/atom = 85.662
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.99415622633, Press = 8.12398235672958
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -17538.366     -17538.366     -17666.556     -17666.556      247.99124      247.99124      43960.991      43960.991      2249.6143      2249.6143    
      8000  -17536.623     -17536.623     -17666.268     -17666.268      250.80749      250.80749      44022.224      44022.224     -209.97852     -209.97852    
Loop time of 386.696 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.223 ns/day, 107.415 hours/ns, 2.586 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 385.7      | 385.7      | 385.7      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1516     | 0.1516     | 0.1516     |   0.0 |  0.04
Output  | 0.00018791 | 0.00018791 | 0.00018791 |   0.0 |  0.00
Modify  | 0.74614    | 0.74614    | 0.74614    |   0.0 |  0.19
Other   |            | 0.1019     |            |       |  0.03

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:       342880 ave      342880 max      342880 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342880
Ave neighs/atom = 85.72
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 = 252.883797466634, Press = -18.6092556533904
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -17536.623     -17536.623     -17666.268     -17666.268      250.80749      250.80749      44022.224      44022.224     -209.97852     -209.97852    
      9000  -17540.694     -17540.694     -17672.208     -17672.208      254.42403      254.42403      44016.751      44016.751     -496.03161     -496.03161    
Loop time of 388.809 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.222 ns/day, 108.003 hours/ns, 2.572 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 387.79     | 387.79     | 387.79     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1536     | 0.1536     | 0.1536     |   0.0 |  0.04
Output  | 0.00018958 | 0.00018958 | 0.00018958 |   0.0 |  0.00
Modify  | 0.7583     | 0.7583     | 0.7583     |   0.0 |  0.20
Other   |            | 0.1034     |            |       |  0.03

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:       342806 ave      342806 max      342806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342806
Ave neighs/atom = 85.7015
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 = 252.49089250003, Press = -4.28629523729772
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -17540.694     -17540.694     -17672.208     -17672.208      254.42403      254.42403      44016.751      44016.751     -496.03161     -496.03161    
     10000  -17535.829     -17535.829     -17665.652     -17665.652      251.15155      251.15155      44007.261      44007.261      438.29679      438.29679    
Loop time of 393.205 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.220 ns/day, 109.224 hours/ns, 2.543 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 392.17     | 392.17     | 392.17     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.156      | 0.156      | 0.156      |   0.0 |  0.04
Output  | 0.00031147 | 0.00031147 | 0.00031147 |   0.0 |  0.00
Modify  | 0.77387    | 0.77387    | 0.77387    |   0.0 |  0.20
Other   |            | 0.1043     |            |       |  0.03

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:       342940 ave      342940 max      342940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342940
Ave neighs/atom = 85.735
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 = 252.537622884333, Press = -6.73184332412651
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -17535.829     -17535.829     -17665.652     -17665.652      251.15155      251.15155      44007.261      44007.261      438.29679      438.29679    
     11000  -17542.295     -17542.295     -17671.556     -17671.556      250.06425      250.06425      44016.756      44016.756     -424.682       -424.682      
Loop time of 385.574 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.224 ns/day, 107.104 hours/ns, 2.594 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 384.58     | 384.58     | 384.58     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15205    | 0.15205    | 0.15205    |   0.0 |  0.04
Output  | 0.00019139 | 0.00019139 | 0.00019139 |   0.0 |  0.00
Modify  | 0.74213    | 0.74213    | 0.74213    |   0.0 |  0.19
Other   |            | 0.1013     |            |       |  0.03

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:       342810 ave      342810 max      342810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342810
Ave neighs/atom = 85.7025
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 = 252.416840790338, Press = -5.93294739088783
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -17542.295     -17542.295     -17671.556     -17671.556      250.06425      250.06425      44016.756      44016.756     -424.682       -424.682      
     12000  -17536.913     -17536.913     -17663.706     -17663.706      245.28847      245.28847      44006.842      44006.842      600.8985       600.8985     
Loop time of 385.726 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.224 ns/day, 107.146 hours/ns, 2.593 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 384.74     | 384.74     | 384.74     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15058    | 0.15058    | 0.15058    |   0.0 |  0.04
Output  | 0.00030261 | 0.00030261 | 0.00030261 |   0.0 |  0.00
Modify  | 0.73826    | 0.73826    | 0.73826    |   0.0 |  0.19
Other   |            | 0.1015     |            |       |  0.03

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:       342934 ave      342934 max      342934 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342934
Ave neighs/atom = 85.7335
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 = 252.394513577265, Press = -1.94206256852283
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -17536.913     -17536.913     -17663.706     -17663.706      245.28847      245.28847      44006.842      44006.842      600.8985       600.8985     
     13000  -17537.264     -17537.264     -17666.449     -17666.449      249.91701      249.91701      43994.703      43994.703      985.92256      985.92256    
Loop time of 383.908 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.225 ns/day, 106.641 hours/ns, 2.605 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 382.91     | 382.91     | 382.91     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15051    | 0.15051    | 0.15051    |   0.0 |  0.04
Output  | 0.00018817 | 0.00018817 | 0.00018817 |   0.0 |  0.00
Modify  | 0.74133    | 0.74133    | 0.74133    |   0.0 |  0.19
Other   |            | 0.1016     |            |       |  0.03

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:       342796 ave      342796 max      342796 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342796
Ave neighs/atom = 85.699
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 = 252.438522924943, Press = -7.50278099616368
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -17537.264     -17537.264     -17666.449     -17666.449      249.91701      249.91701      43994.703      43994.703      985.92256      985.92256    
     14000  -17536.362     -17536.362     -17667.383     -17667.383      253.46881      253.46881      44059.563      44059.563     -1830.8996     -1830.8996    
Loop time of 387.004 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.223 ns/day, 107.501 hours/ns, 2.584 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 385.99     | 385.99     | 385.99     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15334    | 0.15334    | 0.15334    |   0.0 |  0.04
Output  | 0.00019178 | 0.00019178 | 0.00019178 |   0.0 |  0.00
Modify  | 0.75923    | 0.75923    | 0.75923    |   0.0 |  0.20
Other   |            | 0.103      |            |       |  0.03

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:       342838 ave      342838 max      342838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342838
Ave neighs/atom = 85.7095
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 = 252.555600321212, Press = -1.9038291682235
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -17536.362     -17536.362     -17667.383     -17667.383      253.46881      253.46881      44059.563      44059.563     -1830.8996     -1830.8996    
     15000  -17533.329     -17533.329     -17666.021     -17666.021      256.70166      256.70166      43976.036      43976.036      1847.5387      1847.5387    
Loop time of 387.836 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.223 ns/day, 107.732 hours/ns, 2.578 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 386.82     | 386.82     | 386.82     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15279    | 0.15279    | 0.15279    |   0.0 |  0.04
Output  | 0.00018601 | 0.00018601 | 0.00018601 |   0.0 |  0.00
Modify  | 0.75805    | 0.75805    | 0.75805    |   0.0 |  0.20
Other   |            | 0.103      |            |       |  0.03

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:       342720 ave      342720 max      342720 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342720
Ave neighs/atom = 85.68
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 = 252.541508096374, Press = -0.664099591202723
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -17533.329     -17533.329     -17666.021     -17666.021      256.70166      256.70166      43976.036      43976.036      1847.5387      1847.5387    
     16000  -17538.624     -17538.624     -17669.835     -17669.835      253.83602      253.83602      44035.162      44035.162     -1024.718      -1024.718     
Loop time of 387.764 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.223 ns/day, 107.712 hours/ns, 2.579 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 386.76     | 386.76     | 386.76     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1529     | 0.1529     | 0.1529     |   0.0 |  0.04
Output  | 0.00023256 | 0.00023256 | 0.00023256 |   0.0 |  0.00
Modify  | 0.74923    | 0.74923    | 0.74923    |   0.0 |  0.19
Other   |            | 0.1022     |            |       |  0.03

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:       342916 ave      342916 max      342916 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342916
Ave neighs/atom = 85.729
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 = 252.740835419888, Press = -5.72573485056493
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -17538.624     -17538.624     -17669.835     -17669.835      253.83602      253.83602      44035.162      44035.162     -1024.718      -1024.718     
     17000  -17532.658     -17532.658     -17665.285     -17665.285      256.57549      256.57549      44023.788      44023.788     -51.443692     -51.443692    
Loop time of 382.355 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.226 ns/day, 106.210 hours/ns, 2.615 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 381.36     | 381.36     | 381.36     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15044    | 0.15044    | 0.15044    |   0.0 |  0.04
Output  | 0.00018888 | 0.00018888 | 0.00018888 |   0.0 |  0.00
Modify  | 0.73822    | 0.73822    | 0.73822    |   0.0 |  0.19
Other   |            | 0.1017     |            |       |  0.03

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:       342892 ave      342892 max      342892 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342892
Ave neighs/atom = 85.723
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 = 252.889913668568, Press = 0.760977572781318
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -17532.658     -17532.658     -17665.285     -17665.285      256.57549      256.57549      44023.788      44023.788     -51.443692     -51.443692    
     18000  -17536.372     -17536.372     -17667.359     -17667.359      253.40429      253.40429      43990.402      43990.402      1089.9418      1089.9418    
Loop time of 390.109 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.221 ns/day, 108.364 hours/ns, 2.563 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 389.1      | 389.1      | 389.1      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15279    | 0.15279    | 0.15279    |   0.0 |  0.04
Output  | 0.00018761 | 0.00018761 | 0.00018761 |   0.0 |  0.00
Modify  | 0.75495    | 0.75495    | 0.75495    |   0.0 |  0.19
Other   |            | 0.1024     |            |       |  0.03

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:       342784 ave      342784 max      342784 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342784
Ave neighs/atom = 85.696
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 = 252.878565316787, Press = -4.89829900302354
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -17536.372     -17536.372     -17667.359     -17667.359      253.40429      253.40429      43990.402      43990.402      1089.9418      1089.9418    
     19000  -17539.433     -17539.433     -17669.519     -17669.519      251.66073      251.66073      44055.773      44055.773     -1847.9304     -1847.9304    
Loop time of 386.693 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.223 ns/day, 107.415 hours/ns, 2.586 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 385.69     | 385.69     | 385.69     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15261    | 0.15261    | 0.15261    |   0.0 |  0.04
Output  | 0.00029964 | 0.00029964 | 0.00029964 |   0.0 |  0.00
Modify  | 0.75155    | 0.75155    | 0.75155    |   0.0 |  0.19
Other   |            | 0.1029     |            |       |  0.03

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:       342902 ave      342902 max      342902 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342902
Ave neighs/atom = 85.7255
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 = 252.856924188652, Press = -2.13941179057307
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -17539.433     -17539.433     -17669.519     -17669.519      251.66073      251.66073      44055.773      44055.773     -1847.9304     -1847.9304    
     20000  -17537.657     -17537.657     -17665.965     -17665.965      248.22018      248.22018      43974.935      43974.935      1752.5324      1752.5324    
Loop time of 386.092 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.224 ns/day, 107.248 hours/ns, 2.590 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 385.09     | 385.09     | 385.09     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15287    | 0.15287    | 0.15287    |   0.0 |  0.04
Output  | 0.00024212 | 0.00024212 | 0.00024212 |   0.0 |  0.00
Modify  | 0.75024    | 0.75024    | 0.75024    |   0.0 |  0.19
Other   |            | 0.1024     |            |       |  0.03

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:       342740 ave      342740 max      342740 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342740
Ave neighs/atom = 85.685
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 = 252.955316536137, Press = -0.968045106163635
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -17537.657     -17537.657     -17665.965     -17665.965      248.22018      248.22018      43974.935      43974.935      1752.5324      1752.5324    
     21000  -17535.198     -17535.198     -17667.735     -17667.735      256.40216      256.40216      44035.353      44035.353     -805.07606     -805.07606    
Loop time of 385.724 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.224 ns/day, 107.146 hours/ns, 2.593 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 384.71     | 384.71     | 384.71     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15307    | 0.15307    | 0.15307    |   0.0 |  0.04
Output  | 0.00023861 | 0.00023861 | 0.00023861 |   0.0 |  0.00
Modify  | 0.75602    | 0.75602    | 0.75602    |   0.0 |  0.20
Other   |            | 0.1026     |            |       |  0.03

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:       342924 ave      342924 max      342924 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342924
Ave neighs/atom = 85.731
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 = 252.9577115111, Press = -4.29739920567586
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -17535.198     -17535.198     -17667.735     -17667.735      256.40216      256.40216      44035.353      44035.353     -805.07606     -805.07606    
     22000  -17540.281     -17540.281     -17672.317     -17672.317      255.43276      255.43276      44014.813      44014.813     -409.73411     -409.73411    
Loop time of 387.733 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.223 ns/day, 107.703 hours/ns, 2.579 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 386.72     | 386.72     | 386.72     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15344    | 0.15344    | 0.15344    |   0.0 |  0.04
Output  | 0.00028806 | 0.00028806 | 0.00028806 |   0.0 |  0.00
Modify  | 0.75508    | 0.75508    | 0.75508    |   0.0 |  0.19
Other   |            | 0.1029     |            |       |  0.03

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:       342830 ave      342830 max      342830 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342830
Ave neighs/atom = 85.7075
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 = 252.921769435439, Press = -0.0429765922483824
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -17540.281     -17540.281     -17672.317     -17672.317      255.43276      255.43276      44014.813      44014.813     -409.73411     -409.73411    
     23000  -17535.417     -17535.417     -17667.186     -17667.186      254.91553      254.91553      43981.365      43981.365      1431.9977      1431.9977    
Loop time of 382.92 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.226 ns/day, 106.367 hours/ns, 2.612 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 381.93     | 381.93     | 381.93     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15116    | 0.15116    | 0.15116    |   0.0 |  0.04
Output  | 0.00018904 | 0.00018904 | 0.00018904 |   0.0 |  0.00
Modify  | 0.73894    | 0.73894    | 0.73894    |   0.0 |  0.19
Other   |            | 0.1021     |            |       |  0.03

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:       342926 ave      342926 max      342926 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342926
Ave neighs/atom = 85.7315
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 = 252.863597367494, Press = -2.8577520618422
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -17535.417     -17535.417     -17667.186     -17667.186      254.91553      254.91553      43981.365      43981.365      1431.9977      1431.9977    
     24000  -17532.326     -17532.326     -17665.681     -17665.681      257.98413      257.98413      44076.895      44076.895     -2439.4225     -2439.4225    
Loop time of 382.455 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.226 ns/day, 106.238 hours/ns, 2.615 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 381.47     | 381.47     | 381.47     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14991    | 0.14991    | 0.14991    |   0.0 |  0.04
Output  | 0.00018611 | 0.00018611 | 0.00018611 |   0.0 |  0.00
Modify  | 0.73041    | 0.73041    | 0.73041    |   0.0 |  0.19
Other   |            | 0.1009     |            |       |  0.03

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:       342882 ave      342882 max      342882 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342882
Ave neighs/atom = 85.7205
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 = 252.964177789816, Press = -1.86148373766386
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -17532.326     -17532.326     -17665.681     -17665.681      257.98413      257.98413      44076.895      44076.895     -2439.4225     -2439.4225    
     25000  -17539.092     -17539.092     -17669.141     -17669.141      251.58931      251.58931      43972.241      43972.241      1631.3187      1631.3187    
Loop time of 382.473 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.226 ns/day, 106.242 hours/ns, 2.615 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 381.48     | 381.48     | 381.48     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15158    | 0.15158    | 0.15158    |   0.0 |  0.04
Output  | 0.00018717 | 0.00018717 | 0.00018717 |   0.0 |  0.00
Modify  | 0.7367     | 0.7367     | 0.7367     |   0.0 |  0.19
Other   |            | 0.1015     |            |       |  0.03

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:       342660 ave      342660 max      342660 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342660
Ave neighs/atom = 85.665
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.993495448824, Press = 0.643918981667945
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -17539.092     -17539.092     -17669.141     -17669.141      251.58931      251.58931      43972.241      43972.241      1631.3187      1631.3187    
     26000  -17533.762     -17533.762     -17663.951     -17663.951      251.85933      251.85933      44022.248      44022.248      64.513704      64.513704    
Loop time of 379.295 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.228 ns/day, 105.360 hours/ns, 2.636 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 378.32     | 378.32     | 378.32     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14944    | 0.14944    | 0.14944    |   0.0 |  0.04
Output  | 0.00018923 | 0.00018923 | 0.00018923 |   0.0 |  0.00
Modify  | 0.72071    | 0.72071    | 0.72071    |   0.0 |  0.19
Other   |            | 0.09962    |            |       |  0.03

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:       343050 ave      343050 max      343050 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 343050
Ave neighs/atom = 85.7625
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 = 253.027664473471, Press = -2.60368392959572
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -17533.762     -17533.762     -17663.951     -17663.951      251.85933      251.85933      44022.248      44022.248      64.513704      64.513704    
     27000  -17537.951     -17537.951     -17671.029     -17671.029      257.44927      257.44927      44029.946      44029.946     -976.47709     -976.47709    
Loop time of 385.171 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.224 ns/day, 106.992 hours/ns, 2.596 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 384.17     | 384.17     | 384.17     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15183    | 0.15183    | 0.15183    |   0.0 |  0.04
Output  | 0.00019154 | 0.00019154 | 0.00019154 |   0.0 |  0.00
Modify  | 0.75101    | 0.75101    | 0.75101    |   0.0 |  0.19
Other   |            | 0.1027     |            |       |  0.03

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:       342806 ave      342806 max      342806 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342806
Ave neighs/atom = 85.7015
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 = 253.108466012423, Press = -0.748471021122598
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -17537.951     -17537.951     -17671.029     -17671.029      257.44927      257.44927      44029.946      44029.946     -976.47709     -976.47709    
     28000  -17532.849     -17532.849     -17664.814     -17664.814      255.29445      255.29445      43997.465      43997.465      1072.6409      1072.6409    
Loop time of 385.896 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.224 ns/day, 107.193 hours/ns, 2.591 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 384.9      | 384.9      | 384.9      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15258    | 0.15258    | 0.15258    |   0.0 |  0.04
Output  | 0.00018813 | 0.00018813 | 0.00018813 |   0.0 |  0.00
Modify  | 0.74366    | 0.74366    | 0.74366    |   0.0 |  0.19
Other   |            | 0.1023     |            |       |  0.03

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:       342766 ave      342766 max      342766 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342766
Ave neighs/atom = 85.6915
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 = 253.132887468083, Press = -1.68102722770466
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -17532.849     -17532.849     -17664.814     -17664.814      255.29445      255.29445      43997.465      43997.465      1072.6409      1072.6409    
     29000  -17536.304     -17536.304     -17667.488     -17667.488      253.78281      253.78281      44057.142      44057.142     -1755.2488     -1755.2488    
Loop time of 386.506 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.224 ns/day, 107.363 hours/ns, 2.587 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 385.5      | 385.5      | 385.5      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15232    | 0.15232    | 0.15232    |   0.0 |  0.04
Output  | 0.00018948 | 0.00018948 | 0.00018948 |   0.0 |  0.00
Modify  | 0.75073    | 0.75073    | 0.75073    |   0.0 |  0.19
Other   |            | 0.1029     |            |       |  0.03

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:       342756 ave      342756 max      342756 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342756
Ave neighs/atom = 85.689
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 = 253.138024380153, Press = -2.19583823990101
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -17536.304     -17536.304     -17667.488     -17667.488      253.78281      253.78281      44057.142      44057.142     -1755.2488     -1755.2488    
     30000  -17533.297     -17533.297     -17666.296     -17666.296      257.29591      257.29591      43968.253      43968.253      2095.3278      2095.3278    
Loop time of 384.367 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.225 ns/day, 106.769 hours/ns, 2.602 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 383.36     | 383.36     | 383.36     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15262    | 0.15262    | 0.15262    |   0.0 |  0.04
Output  | 0.00018734 | 0.00018734 | 0.00018734 |   0.0 |  0.00
Modify  | 0.75132    | 0.75132    | 0.75132    |   0.0 |  0.20
Other   |            | 0.1023     |            |       |  0.03

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:       342686 ave      342686 max      342686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342686
Ave neighs/atom = 85.6715
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 = 253.135015747754, Press = 2.55371043989389
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -17533.297     -17533.297     -17666.296     -17666.296      257.29591      257.29591      43968.253      43968.253      2095.3278      2095.3278    
     31000  -17538.92      -17538.92      -17667.854     -17667.854      249.43019      249.43019      44000.278      44000.278      551.86061      551.86061    
Loop time of 382.468 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.226 ns/day, 106.241 hours/ns, 2.615 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 381.48     | 381.48     | 381.48     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15112    | 0.15112    | 0.15112    |   0.0 |  0.04
Output  | 0.00018999 | 0.00018999 | 0.00018999 |   0.0 |  0.00
Modify  | 0.73629    | 0.73629    | 0.73629    |   0.0 |  0.19
Other   |            | 0.1028     |            |       |  0.03

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:       342850 ave      342850 max      342850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342850
Ave neighs/atom = 85.7125
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 = 253.192851534139, Press = -3.1115863802903
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.25
  ghost atom cutoff = 6.25
  binsize = 3.125, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.25
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -17538.92      -17538.92      -17667.854     -17667.854      249.43019      249.43019      44000.278      44000.278      551.86061      551.86061    
     32000  -17531.727     -17531.727     -17663.063     -17663.063      254.07805      254.07805      44048.463      44048.463     -960.29644     -960.29644    
Loop time of 384.014 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.225 ns/day, 106.671 hours/ns, 2.604 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 383.02     | 383.02     | 383.02     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15071    | 0.15071    | 0.15071    |   0.0 |  0.04
Output  | 0.00023622 | 0.00023622 | 0.00023622 |   0.0 |  0.00
Modify  | 0.73886    | 0.73886    | 0.73886    |   0.0 |  0.19
Other   |            | 0.102      |            |       |  0.03

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:       342838 ave      342838 max      342838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342838
Ave neighs/atom = 85.7095
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_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
44014.7763650389

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0