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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_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  -17648.467     -17648.467     -17800         -17800          293.15         293.15         43665.961      43665.961      3706.6751      3706.6751    
      1000  -17487.357     -17487.357     -17638.226     -17638.226      291.86635      291.86635      44037.631      44037.631      1948.0135      1948.0135    
Loop time of 361.359 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.239 ns/day, 100.377 hours/ns, 2.767 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    | 360.41     | 360.41     | 360.41     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15029    | 0.15029    | 0.15029    |   0.0 |  0.04
Output  | 0.00027875 | 0.00027875 | 0.00027875 |   0.0 |  0.00
Modify  | 0.69859    | 0.69859    | 0.69859    |   0.0 |  0.19
Other   |            | 0.09945    |            |       |  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  -17487.357     -17487.357     -17638.226     -17638.226      291.86635      291.86635      44037.631      44037.631      1948.0135      1948.0135    
      2000  -17495.686     -17495.686     -17652.348     -17652.348      303.07311      303.07311      44068.855      44068.855     -330.639       -330.639      
Loop time of 385.953 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.224 ns/day, 107.209 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    | 384.99     | 384.99     | 384.99     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15398    | 0.15398    | 0.15398    |   0.0 |  0.04
Output  | 0.00023552 | 0.00023552 | 0.00023552 |   0.0 |  0.00
Modify  | 0.71224    | 0.71224    | 0.71224    |   0.0 |  0.18
Other   |            | 0.1005     |            |       |  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:       342242 ave      342242 max      342242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342242
Ave neighs/atom = 85.5605
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  -17495.686     -17495.686     -17652.348     -17652.348      303.07311      303.07311      44068.855      44068.855     -330.639       -330.639      
      3000  -17495.702     -17495.702     -17648.389     -17648.389      295.38271      295.38271      44075.166      44075.166     -297.9111      -297.9111     
Loop time of 391.538 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.221 ns/day, 108.761 hours/ns, 2.554 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    | 390.55     | 390.55     | 390.55     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15528    | 0.15528    | 0.15528    |   0.0 |  0.04
Output  | 0.00023102 | 0.00023102 | 0.00023102 |   0.0 |  0.00
Modify  | 0.73057    | 0.73057    | 0.73057    |   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:       342292 ave      342292 max      342292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342292
Ave neighs/atom = 85.573
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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  -17495.702     -17495.702     -17648.389     -17648.389      295.38271      295.38271      44075.166      44075.166     -297.9111      -297.9111     
      4000  -17493.156     -17493.156     -17641.564     -17641.564      287.10475      287.10475      44082.012      44082.012     -140.93343     -140.93343    
Loop time of 390.937 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.221 ns/day, 108.594 hours/ns, 2.558 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    | 389.96     | 389.96     | 389.96     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15496    | 0.15496    | 0.15496    |   0.0 |  0.04
Output  | 0.00023781 | 0.00023781 | 0.00023781 |   0.0 |  0.00
Modify  | 0.72485    | 0.72485    | 0.72485    |   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:       342336 ave      342336 max      342336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342336
Ave neighs/atom = 85.584
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  -17493.156     -17493.156     -17641.564     -17641.564      287.10475      287.10475      44082.012      44082.012     -140.93343     -140.93343    
      5000  -17497.687     -17497.687     -17647.337     -17647.337      289.5081       289.5081       44084.708      44084.708     -650.68158     -650.68158    
Loop time of 388.911 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.222 ns/day, 108.031 hours/ns, 2.571 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    | 387.93     | 387.93     | 387.93     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15411    | 0.15411    | 0.15411    |   0.0 |  0.04
Output  | 0.00019388 | 0.00019388 | 0.00019388 |   0.0 |  0.00
Modify  | 0.72313    | 0.72313    | 0.72313    |   0.0 |  0.19
Other   |            | 0.1012     |            |       |  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:       342276 ave      342276 max      342276 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342276
Ave neighs/atom = 85.569
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 = 291.379728265973, Press = -88.0215015729018
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  -17497.687     -17497.687     -17647.337     -17647.337      289.5081       289.5081       44084.708      44084.708     -650.68158     -650.68158    
      6000  -17492.152     -17492.152     -17645.854     -17645.854      297.348        297.348        44090.767      44090.767     -764.47959     -764.47959    
Loop time of 390.258 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.221 ns/day, 108.405 hours/ns, 2.562 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    | 389.25     | 389.25     | 389.25     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15583    | 0.15583    | 0.15583    |   0.0 |  0.04
Output  | 0.00019187 | 0.00019187 | 0.00019187 |   0.0 |  0.00
Modify  | 0.74984    | 0.74984    | 0.74984    |   0.0 |  0.19
Other   |            | 0.1008     |            |       |  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:       342320 ave      342320 max      342320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342320
Ave neighs/atom = 85.58
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.790008032762, Press = -31.0318750678529
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  -17492.152     -17492.152     -17645.854     -17645.854      297.348        297.348        44090.767      44090.767     -764.47959     -764.47959    
      7000  -17496.966     -17496.966     -17648.923     -17648.923      293.97141      293.97141      44039.131      44039.131      1107.237       1107.237     
Loop time of 394.139 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.219 ns/day, 109.483 hours/ns, 2.537 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    | 393.11     | 393.11     | 393.11     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15684    | 0.15684    | 0.15684    |   0.0 |  0.04
Output  | 0.00024416 | 0.00024416 | 0.00024416 |   0.0 |  0.00
Modify  | 0.76772    | 0.76772    | 0.76772    |   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:       342232 ave      342232 max      342232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342232
Ave neighs/atom = 85.558
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.984991698986, Press = -23.8402469063177
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  -17496.966     -17496.966     -17648.923     -17648.923      293.97141      293.97141      44039.131      44039.131      1107.237       1107.237     
      8000  -17494.523     -17494.523     -17646.227     -17646.227      293.48266      293.48266      44007.959      44007.959      2664.6745      2664.6745    
Loop time of 390.604 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.221 ns/day, 108.501 hours/ns, 2.560 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    | 389.59     | 389.59     | 389.59     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15626    | 0.15626    | 0.15626    |   0.0 |  0.04
Output  | 0.00028996 | 0.00028996 | 0.00028996 |   0.0 |  0.00
Modify  | 0.7541     | 0.7541     | 0.7541     |   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:       342434 ave      342434 max      342434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342434
Ave neighs/atom = 85.6085
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.86876206757, Press = -1.66587464882934
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  -17494.523     -17494.523     -17646.227     -17646.227      293.48266      293.48266      44007.959      44007.959      2664.6745      2664.6745    
      9000  -17499.332     -17499.332     -17645.475     -17645.475      282.72353      282.72353      44039.598      44039.598      1293.0635      1293.0635    
Loop time of 392.972 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.220 ns/day, 109.159 hours/ns, 2.545 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    | 391.95     | 391.95     | 391.95     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15619    | 0.15619    | 0.15619    |   0.0 |  0.04
Output  | 0.00023526 | 0.00023526 | 0.00023526 |   0.0 |  0.00
Modify  | 0.76362    | 0.76362    | 0.76362    |   0.0 |  0.19
Other   |            | 0.1018     |            |       |  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:       342484 ave      342484 max      342484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342484
Ave neighs/atom = 85.621
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.398607797429, Press = 7.14524787156384
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  -17499.332     -17499.332     -17645.475     -17645.475      282.72353      282.72353      44039.598      44039.598      1293.0635      1293.0635    
     10000  -17493.271     -17493.271     -17647.233     -17647.233      297.85025      297.85025      44077.32       44077.32      -301.37529     -301.37529    
Loop time of 395.281 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.219 ns/day, 109.800 hours/ns, 2.530 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    | 394.25     | 394.25     | 394.25     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1585     | 0.1585     | 0.1585     |   0.0 |  0.04
Output  | 0.00018594 | 0.00018594 | 0.00018594 |   0.0 |  0.00
Modify  | 0.76756    | 0.76756    | 0.76756    |   0.0 |  0.19
Other   |            | 0.1011     |            |       |  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:       342476 ave      342476 max      342476 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342476
Ave neighs/atom = 85.619
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.447770651217, Press = 2.47009122017863
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  -17493.271     -17493.271     -17647.233     -17647.233      297.85025      297.85025      44077.32       44077.32      -301.37529     -301.37529    
     11000  -17498.824     -17498.824     -17645.537     -17645.537      283.82662      283.82662      44077.502      44077.502     -272.3648      -272.3648     
Loop time of 386.421 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.224 ns/day, 107.339 hours/ns, 2.588 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    | 385.43     | 385.43     | 385.43     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15402    | 0.15402    | 0.15402    |   0.0 |  0.04
Output  | 0.00018952 | 0.00018952 | 0.00018952 |   0.0 |  0.00
Modify  | 0.74134    | 0.74134    | 0.74134    |   0.0 |  0.19
Other   |            | 0.09986    |            |       |  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:       342370 ave      342370 max      342370 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342370
Ave neighs/atom = 85.5925
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.27510861207, Press = 2.37417451981795
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  -17498.824     -17498.824     -17645.537     -17645.537      283.82662      283.82662      44077.502      44077.502     -272.3648      -272.3648     
     12000  -17497.591     -17497.591     -17647.14      -17647.14       289.312        289.312        44083.985      44083.985     -690.47806     -690.47806    
Loop time of 390.942 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.221 ns/day, 108.595 hours/ns, 2.558 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    | 389.93     | 389.93     | 389.93     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15564    | 0.15564    | 0.15564    |   0.0 |  0.04
Output  | 0.00023998 | 0.00023998 | 0.00023998 |   0.0 |  0.00
Modify  | 0.75564    | 0.75564    | 0.75564    |   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:       342386 ave      342386 max      342386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342386
Ave neighs/atom = 85.5965
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.335924889503, Press = -1.56425625224117
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  -17497.591     -17497.591     -17647.14      -17647.14       289.312        289.312        44083.985      44083.985     -690.47806     -690.47806    
     13000  -17494.756     -17494.756     -17648.216     -17648.216      296.8776       296.8776       44086.48       44086.48      -764.48449     -764.48449    
Loop time of 385.016 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.224 ns/day, 106.949 hours/ns, 2.597 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    | 384.02     | 384.02     | 384.02     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15386    | 0.15386    | 0.15386    |   0.0 |  0.04
Output  | 0.00026468 | 0.00026468 | 0.00026468 |   0.0 |  0.00
Modify  | 0.74187    | 0.74187    | 0.74187    |   0.0 |  0.19
Other   |            | 0.09973    |            |       |  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:       342430 ave      342430 max      342430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342430
Ave neighs/atom = 85.6075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.443578458989, Press = -4.0048030062539
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  -17494.756     -17494.756     -17648.216     -17648.216      296.8776       296.8776       44086.48       44086.48      -764.48449     -764.48449    
     14000  -17499.369     -17499.369     -17648.415     -17648.415      288.34006      288.34006      44043.034      44043.034      983.93868      983.93868    
Loop time of 396.034 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.218 ns/day, 110.009 hours/ns, 2.525 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    | 394.99     | 394.99     | 394.99     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15915    | 0.15915    | 0.15915    |   0.0 |  0.04
Output  | 0.00018642 | 0.00018642 | 0.00018642 |   0.0 |  0.00
Modify  | 0.78177    | 0.78177    | 0.78177    |   0.0 |  0.20
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:       342368 ave      342368 max      342368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342368
Ave neighs/atom = 85.592
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.490534259887, Press = -4.0712130776701
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  -17499.369     -17499.369     -17648.415     -17648.415      288.34006      288.34006      44043.034      44043.034      983.93868      983.93868    
     15000  -17493.892     -17493.892     -17645.925     -17645.925      294.11954      294.11954      44019.94       44019.94       2140.3265      2140.3265    
Loop time of 393.628 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.219 ns/day, 109.341 hours/ns, 2.540 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    | 392.6      | 392.6      | 392.6      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15724    | 0.15724    | 0.15724    |   0.0 |  0.04
Output  | 0.00018531 | 0.00018531 | 0.00018531 |   0.0 |  0.00
Modify  | 0.76766    | 0.76766    | 0.76766    |   0.0 |  0.20
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:       342494 ave      342494 max      342494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342494
Ave neighs/atom = 85.6235
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.451995768425, Press = -0.777339722958306
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  -17493.892     -17493.892     -17645.925     -17645.925      294.11954      294.11954      44019.94       44019.94       2140.3265      2140.3265    
     16000  -17491.865     -17491.865     -17644.708     -17644.708      295.68416      295.68416      44029.873      44029.873      1972.9697      1972.9697    
Loop time of 392.096 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.220 ns/day, 108.916 hours/ns, 2.550 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    | 391.08     | 391.08     | 391.08     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15625    | 0.15625    | 0.15625    |   0.0 |  0.04
Output  | 0.00029422 | 0.00029422 | 0.00029422 |   0.0 |  0.00
Modify  | 0.75929    | 0.75929    | 0.75929    |   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:       342462 ave      342462 max      342462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342462
Ave neighs/atom = 85.6155
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.411065551522, Press = 3.28569255326867
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  -17491.865     -17491.865     -17644.708     -17644.708      295.68416      295.68416      44029.873      44029.873      1972.9697      1972.9697    
     17000  -17495.96      -17495.96      -17649.118     -17649.118      296.29374      296.29374      44064.652      44064.652      91.943925      91.943925    
Loop time of 389.236 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.222 ns/day, 108.121 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    | 388.23     | 388.23     | 388.23     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15493    | 0.15493    | 0.15493    |   0.0 |  0.04
Output  | 0.0002292  | 0.0002292  | 0.0002292  |   0.0 |  0.00
Modify  | 0.74904    | 0.74904    | 0.74904    |   0.0 |  0.19
Other   |            | 0.1005     |            |       |  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:       342414 ave      342414 max      342414 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342414
Ave neighs/atom = 85.6035
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.47177951028, Press = 3.39577479468608
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  -17495.96      -17495.96      -17649.118     -17649.118      296.29374      296.29374      44064.652      44064.652      91.943925      91.943925    
     18000  -17494.178     -17494.178     -17646.564     -17646.564      294.80072      294.80072      44099.646      44099.646     -1115.9747     -1115.9747    
Loop time of 388.885 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.222 ns/day, 108.024 hours/ns, 2.571 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    | 387.89     | 387.89     | 387.89     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15397    | 0.15397    | 0.15397    |   0.0 |  0.04
Output  | 0.00024336 | 0.00024336 | 0.00024336 |   0.0 |  0.00
Modify  | 0.74276    | 0.74276    | 0.74276    |   0.0 |  0.19
Other   |            | 0.1004     |            |       |  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:       342404 ave      342404 max      342404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342404
Ave neighs/atom = 85.601
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.369895207158, Press = 2.39732585598703
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  -17494.178     -17494.178     -17646.564     -17646.564      294.80072      294.80072      44099.646      44099.646     -1115.9747     -1115.9747    
     19000  -17500.57      -17500.57      -17648.349     -17648.349      285.88856      285.88856      44102.435      44102.435     -1536.6606     -1536.6606    
Loop time of 392.027 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.220 ns/day, 108.896 hours/ns, 2.551 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    | 391.01     | 391.01     | 391.01     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15651    | 0.15651    | 0.15651    |   0.0 |  0.04
Output  | 0.00018807 | 0.00018807 | 0.00018807 |   0.0 |  0.00
Modify  | 0.76011    | 0.76011    | 0.76011    |   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:       342324 ave      342324 max      342324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342324
Ave neighs/atom = 85.581
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.378929460367, Press = -0.940107147292913
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  -17500.57      -17500.57      -17648.349     -17648.349      285.88856      285.88856      44102.435      44102.435     -1536.6606     -1536.6606    
     20000  -17494.177     -17494.177     -17646.965     -17646.965      295.57843      295.57843      44089.086      44089.086     -778.5375      -778.5375     
Loop time of 389.726 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.222 ns/day, 108.257 hours/ns, 2.566 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    | 388.72     | 388.72     | 388.72     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15459    | 0.15459    | 0.15459    |   0.0 |  0.04
Output  | 0.0001902  | 0.0001902  | 0.0001902  |   0.0 |  0.00
Modify  | 0.75194    | 0.75194    | 0.75194    |   0.0 |  0.19
Other   |            | 0.1003     |            |       |  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:       342304 ave      342304 max      342304 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342304
Ave neighs/atom = 85.576
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.330612444034, Press = -3.12197609811387
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  -17494.177     -17494.177     -17646.965     -17646.965      295.57843      295.57843      44089.086      44089.086     -778.5375      -778.5375     
     21000  -17499.973     -17499.973     -17649.773     -17649.773      289.79774      289.79774      44029.825      44029.825      1384.8817      1384.8817    
Loop time of 386.788 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.223 ns/day, 107.441 hours/ns, 2.585 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    | 385.78     | 385.78     | 385.78     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15499    | 0.15499    | 0.15499    |   0.0 |  0.04
Output  | 0.00025296 | 0.00025296 | 0.00025296 |   0.0 |  0.00
Modify  | 0.75375    | 0.75375    | 0.75375    |   0.0 |  0.19
Other   |            | 0.1004     |            |       |  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:       342290 ave      342290 max      342290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342290
Ave neighs/atom = 85.5725
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.287626771693, Press = -3.25576946449373
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  -17499.973     -17499.973     -17649.773     -17649.773      289.79774      289.79774      44029.825      44029.825      1384.8817      1384.8817    
     22000  -17496.672     -17496.672     -17644.057     -17644.057      285.12521      285.12521      43986.803      43986.803      3643.1858      3643.1858    
Loop time of 386.938 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.223 ns/day, 107.483 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    | 385.94     | 385.94     | 385.94     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.152      | 0.152      | 0.152      |   0.0 |  0.04
Output  | 0.00018927 | 0.00018927 | 0.00018927 |   0.0 |  0.00
Modify  | 0.74408    | 0.74408    | 0.74408    |   0.0 |  0.19
Other   |            | 0.1004     |            |       |  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:       342416 ave      342416 max      342416 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342416
Ave neighs/atom = 85.604
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.372482890702, Press = 0.0184405885942116
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  -17496.672     -17496.672     -17644.057     -17644.057      285.12521      285.12521      43986.803      43986.803      3643.1858      3643.1858    
     23000  -17488.939     -17488.939     -17643.455     -17643.455      298.92015      298.92015      44053.694      44053.694      1029.9233      1029.9233    
Loop time of 386.69 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.223 ns/day, 107.414 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    | 0.15534    | 0.15534    | 0.15534    |   0.0 |  0.04
Output  | 0.00018925 | 0.00018925 | 0.00018925 |   0.0 |  0.00
Modify  | 0.74138    | 0.74138    | 0.74138    |   0.0 |  0.19
Other   |            | 0.1005     |            |       |  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:       342482 ave      342482 max      342482 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342482
Ave neighs/atom = 85.6205
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.496033695917, Press = 1.74650594567411
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  -17488.939     -17488.939     -17643.455     -17643.455      298.92015      298.92015      44053.694      44053.694      1029.9233      1029.9233    
     24000  -17494.29      -17494.29      -17646.409     -17646.409      294.28553      294.28553      44074.075      44074.075     -130.23169     -130.23169    
Loop time of 384.838 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.225 ns/day, 106.899 hours/ns, 2.598 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    | 383.85     | 383.85     | 383.85     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15244    | 0.15244    | 0.15244    |   0.0 |  0.04
Output  | 0.00018947 | 0.00018947 | 0.00018947 |   0.0 |  0.00
Modify  | 0.736      | 0.736      | 0.736      |   0.0 |  0.19
Other   |            | 0.09988    |            |       |  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:       342356 ave      342356 max      342356 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342356
Ave neighs/atom = 85.589
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.583587384126, Press = 1.22844384578663
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  -17494.29      -17494.29      -17646.409     -17646.409      294.28553      294.28553      44074.075      44074.075     -130.23169     -130.23169    
     25000  -17498.479     -17498.479     -17649.396     -17649.396      291.95851      291.95851      44086.938      44086.938     -893.16394     -893.16394    
Loop time of 384.49 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.225 ns/day, 106.803 hours/ns, 2.601 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    | 383.49     | 383.49     | 383.49     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15312    | 0.15312    | 0.15312    |   0.0 |  0.04
Output  | 0.00018687 | 0.00018687 | 0.00018687 |   0.0 |  0.00
Modify  | 0.74283    | 0.74283    | 0.74283    |   0.0 |  0.19
Other   |            | 0.1003     |            |       |  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:       342374 ave      342374 max      342374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342374
Ave neighs/atom = 85.5935
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.591287723314, Press = 0.555693417500624
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  -17498.479     -17498.479     -17649.396     -17649.396      291.95851      291.95851      44086.938      44086.938     -893.16394     -893.16394    
     26000  -17493.367     -17493.367     -17644.558     -17644.558      292.4887       292.4887       44115.306      44115.306     -1692.552      -1692.552     
Loop time of 381.93 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.226 ns/day, 106.092 hours/ns, 2.618 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    | 380.94     | 380.94     | 380.94     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15289    | 0.15289    | 0.15289    |   0.0 |  0.04
Output  | 0.00018899 | 0.00018899 | 0.00018899 |   0.0 |  0.00
Modify  | 0.73361    | 0.73361    | 0.73361    |   0.0 |  0.19
Other   |            | 0.1004     |            |       |  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:       342398 ave      342398 max      342398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342398
Ave neighs/atom = 85.5995
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.588528531122, Press = -1.27782630593353
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  -17493.367     -17493.367     -17644.558     -17644.558      292.4887       292.4887       44115.306      44115.306     -1692.552      -1692.552     
     27000  -17494.775     -17494.775     -17645.552     -17645.552      291.68946      291.68946      44090.15       44090.15      -756.22225     -756.22225    
Loop time of 391.967 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.220 ns/day, 108.880 hours/ns, 2.551 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    | 390.95     | 390.95     | 390.95     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15641    | 0.15641    | 0.15641    |   0.0 |  0.04
Output  | 0.00024116 | 0.00024116 | 0.00024116 |   0.0 |  0.00
Modify  | 0.76073    | 0.76073    | 0.76073    |   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:       342226 ave      342226 max      342226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342226
Ave neighs/atom = 85.5565
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.616230364228, Press = -3.87211113119596
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  -17494.775     -17494.775     -17645.552     -17645.552      291.68946      291.68946      44090.15       44090.15      -756.22225     -756.22225    
     28000  -17494.941     -17494.941     -17647.097     -17647.097      294.3552       294.3552       44035.943      44035.943      1387.3915      1387.3915    
Loop time of 387.831 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.223 ns/day, 107.731 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    | 386.83     | 386.83     | 386.83     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15458    | 0.15458    | 0.15458    |   0.0 |  0.04
Output  | 0.00024575 | 0.00024575 | 0.00024575 |   0.0 |  0.00
Modify  | 0.74962    | 0.74962    | 0.74962    |   0.0 |  0.19
Other   |            | 0.1006     |            |       |  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:       342182 ave      342182 max      342182 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342182
Ave neighs/atom = 85.5455
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.727898086795, Press = -1.65105926910229
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  -17494.941     -17494.941     -17647.097     -17647.097      294.3552       294.3552       44035.943      44035.943      1387.3915      1387.3915    
     29000  -17498.116     -17498.116     -17649.121     -17649.121      292.1308       292.1308       44022.687      44022.687      1697.4215      1697.4215    
Loop time of 390.131 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.221 ns/day, 108.370 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    | 389.12     | 389.12     | 389.12     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15554    | 0.15554    | 0.15554    |   0.0 |  0.04
Output  | 0.00019339 | 0.00019339 | 0.00019339 |   0.0 |  0.00
Modify  | 0.7552     | 0.7552     | 0.7552     |   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:       342348 ave      342348 max      342348 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342348
Ave neighs/atom = 85.587
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.723281529142, Press = 0.569810265553525
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  -17498.116     -17498.116     -17649.121     -17649.121      292.1308       292.1308       44022.687      44022.687      1697.4215      1697.4215    
     30000  -17493.344     -17493.344     -17646.538     -17646.538      296.36319      296.36319      44049.202      44049.202      941.67401      941.67401    
Loop time of 390.527 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.221 ns/day, 108.480 hours/ns, 2.561 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    | 389.51     | 389.51     | 389.51     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15584    | 0.15584    | 0.15584    |   0.0 |  0.04
Output  | 0.00019003 | 0.00019003 | 0.00019003 |   0.0 |  0.00
Modify  | 0.75661    | 0.75661    | 0.75661    |   0.0 |  0.19
Other   |            | 0.101      |            |       |  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:       342502 ave      342502 max      342502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342502
Ave neighs/atom = 85.6255
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.742754399228, Press = 1.55191299512436
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  -17493.344     -17493.344     -17646.538     -17646.538      296.36319      296.36319      44049.202      44049.202      941.67401      941.67401    
     31000  -17497.201     -17497.201     -17647.549     -17647.549      290.85801      290.85801      44072.243      44072.243     -142.89071     -142.89071    
Loop time of 394.444 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.219 ns/day, 109.568 hours/ns, 2.535 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    | 393.41     | 393.41     | 393.41     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15564    | 0.15564    | 0.15564    |   0.0 |  0.04
Output  | 0.00022871 | 0.00022871 | 0.00022871 |   0.0 |  0.00
Modify  | 0.77157    | 0.77157    | 0.77157    |   0.0 |  0.20
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:       342316 ave      342316 max      342316 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342316
Ave neighs/atom = 85.579
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.789166439422, Press = 1.47555817758788
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  -17497.201     -17497.201     -17647.549     -17647.549      290.85801      290.85801      44072.243      44072.243     -142.89071     -142.89071    
     32000  -17489.451     -17489.451     -17642.319     -17642.319      295.73414      295.73414      44087.873      44087.873     -317.13504     -317.13504    
Loop time of 384.134 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.225 ns/day, 106.704 hours/ns, 2.603 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    | 383.14     | 383.14     | 383.14     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15348    | 0.15348    | 0.15348    |   0.0 |  0.04
Output  | 0.00018669 | 0.00018669 | 0.00018669 |   0.0 |  0.00
Modify  | 0.74268    | 0.74268    | 0.74268    |   0.0 |  0.19
Other   |            | 0.1007     |            |       |  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:       342342 ave      342342 max      342342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342342
Ave neighs/atom = 85.5855
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.874352656988, Press = 0.716845086007958
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   
     32000  -17489.451     -17489.451     -17642.319     -17642.319      295.73414      295.73414      44087.873      44087.873     -317.13504     -317.13504    
     33000  -17496.766     -17496.766     -17649.635     -17649.635      295.73535      295.73535      44075.355      44075.355     -409.63347     -409.63347    
Loop time of 379.901 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.227 ns/day, 105.528 hours/ns, 2.632 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    | 378.92     | 378.92     | 378.92     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15047    | 0.15047    | 0.15047    |   0.0 |  0.04
Output  | 0.00018897 | 0.00018897 | 0.00018897 |   0.0 |  0.00
Modify  | 0.7288     | 0.7288     | 0.7288     |   0.0 |  0.19
Other   |            | 0.09879    |            |       |  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:       342200 ave      342200 max      342200 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342200
Ave neighs/atom = 85.55
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.903391679061, Press = 0.192078670721381
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   
     33000  -17496.766     -17496.766     -17649.635     -17649.635      295.73535      295.73535      44075.355      44075.355     -409.63347     -409.63347    
     34000  -17496.314     -17496.314     -17645.22      -17645.22       288.06977      288.06977      44069.818      44069.818      81.081753      81.081753    
Loop time of 386.839 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.223 ns/day, 107.455 hours/ns, 2.585 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    | 385.83     | 385.83     | 385.83     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15477    | 0.15477    | 0.15477    |   0.0 |  0.04
Output  | 0.00020338 | 0.00020338 | 0.00020338 |   0.0 |  0.00
Modify  | 0.75084    | 0.75084    | 0.75084    |   0.0 |  0.19
Other   |            | 0.1007     |            |       |  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:       342386 ave      342386 max      342386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342386
Ave neighs/atom = 85.5965
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.925268473112, Press = -0.0227437599669136
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   
     34000  -17496.314     -17496.314     -17645.22      -17645.22       288.06977      288.06977      44069.818      44069.818      81.081753      81.081753    
     35000  -17498.678     -17498.678     -17648.708     -17648.708      290.24243      290.24243      44063.228      44063.228      94.544595      94.544595    
Loop time of 389.071 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.222 ns/day, 108.075 hours/ns, 2.570 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    | 388.06     | 388.06     | 388.06     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15423    | 0.15423    | 0.15423    |   0.0 |  0.04
Output  | 0.00018625 | 0.00018625 | 0.00018625 |   0.0 |  0.00
Modify  | 0.75258    | 0.75258    | 0.75258    |   0.0 |  0.19
Other   |            | 0.1012     |            |       |  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:       342302 ave      342302 max      342302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342302
Ave neighs/atom = 85.5755
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.920929187837, Press = 0.0708906958219475
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   
     35000  -17498.678     -17498.678     -17648.708     -17648.708      290.24243      290.24243      44063.228      44063.228      94.544595      94.544595    
     36000  -17494.839     -17494.839     -17647.247     -17647.247      294.84343      294.84343      44068.597      44068.597      68.525594      68.525594    
Loop time of 392.408 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.220 ns/day, 109.002 hours/ns, 2.548 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    | 391.39     | 391.39     | 391.39     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15518    | 0.15518    | 0.15518    |   0.0 |  0.04
Output  | 0.0001894  | 0.0001894  | 0.0001894  |   0.0 |  0.00
Modify  | 0.75824    | 0.75824    | 0.75824    |   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:       342464 ave      342464 max      342464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342464
Ave neighs/atom = 85.616
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.934146307281, Press = 0.31735158637067
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   
     36000  -17494.839     -17494.839     -17647.247     -17647.247      294.84343      294.84343      44068.597      44068.597      68.525594      68.525594    
     37000  -17495.547     -17495.547     -17648.964     -17648.964      296.79583      296.79583      44072.047      44072.047     -188.27111     -188.27111    
Loop time of 386.278 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.224 ns/day, 107.300 hours/ns, 2.589 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    | 385.28     | 385.28     | 385.28     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15392    | 0.15392    | 0.15392    |   0.0 |  0.04
Output  | 0.0001891  | 0.0001891  | 0.0001891  |   0.0 |  0.00
Modify  | 0.74483    | 0.74483    | 0.74483    |   0.0 |  0.19
Other   |            | 0.1006     |            |       |  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:       342464 ave      342464 max      342464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342464
Ave neighs/atom = 85.616
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.93119584498, Press = 0.589998244356556
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   
     37000  -17495.547     -17495.547     -17648.964     -17648.964      296.79583      296.79583      44072.047      44072.047     -188.27111     -188.27111    
     38000  -17501.019     -17501.019     -17651.354     -17651.354      290.83388      290.83388      44083.192      44083.192     -962.33098     -962.33098    
Loop time of 388.632 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.222 ns/day, 107.953 hours/ns, 2.573 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    | 387.63     | 387.63     | 387.63     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15499    | 0.15499    | 0.15499    |   0.0 |  0.04
Output  | 0.0014699  | 0.0014699  | 0.0014699  |   0.0 |  0.00
Modify  | 0.74615    | 0.74615    | 0.74615    |   0.0 |  0.19
Other   |            | 0.1004     |            |       |  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:       342474 ave      342474 max      342474 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342474
Ave neighs/atom = 85.6185
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.906362758327, Press = 0.401573258941076
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   
     38000  -17501.019     -17501.019     -17651.354     -17651.354      290.83388      290.83388      44083.192      44083.192     -962.33098     -962.33098    
     39000  -17491.649     -17491.649     -17646.523     -17646.523      299.61523      299.61523      44115.733      44115.733     -1786.813      -1786.813     
Loop time of 388.297 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.223 ns/day, 107.860 hours/ns, 2.575 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    | 387.3      | 387.3      | 387.3      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15358    | 0.15358    | 0.15358    |   0.0 |  0.04
Output  | 0.00018831 | 0.00018831 | 0.00018831 |   0.0 |  0.00
Modify  | 0.742      | 0.742      | 0.742      |   0.0 |  0.19
Other   |            | 0.1003     |            |       |  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:       342516 ave      342516 max      342516 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342516
Ave neighs/atom = 85.629
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.878453951229, Press = -0.620003429186396
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   
     39000  -17491.649     -17491.649     -17646.523     -17646.523      299.61523      299.61523      44115.733      44115.733     -1786.813      -1786.813     
     40000  -17497.545     -17497.545     -17648.743     -17648.743      292.50231      292.50231      44088.129      44088.129     -905.57234     -905.57234    
Loop time of 390.805 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.221 ns/day, 108.557 hours/ns, 2.559 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    | 389.79     | 389.79     | 389.79     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15608    | 0.15608    | 0.15608    |   0.0 |  0.04
Output  | 0.00024063 | 0.00024063 | 0.00024063 |   0.0 |  0.00
Modify  | 0.75941    | 0.75941    | 0.75941    |   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:       342226 ave      342226 max      342226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342226
Ave neighs/atom = 85.5565
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.900374441302, Press = -1.83724928070919
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   
     40000  -17497.545     -17497.545     -17648.743     -17648.743      292.50231      292.50231      44088.129      44088.129     -905.57234     -905.57234    
     41000  -17489.75      -17489.75      -17645.202     -17645.202      300.73129      300.73129      44050.665      44050.665      995.80452      995.80452    
Loop time of 380.597 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.227 ns/day, 105.721 hours/ns, 2.627 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    | 379.62     | 379.62     | 379.62     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15065    | 0.15065    | 0.15065    |   0.0 |  0.04
Output  | 0.00018888 | 0.00018888 | 0.00018888 |   0.0 |  0.00
Modify  | 0.7235     | 0.7235     | 0.7235     |   0.0 |  0.19
Other   |            | 0.09886    |            |       |  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:       342392 ave      342392 max      342392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342392
Ave neighs/atom = 85.598
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.932684551026, Press = -1.39707746746992
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   
     41000  -17489.75      -17489.75      -17645.202     -17645.202      300.73129      300.73129      44050.665      44050.665      995.80452      995.80452    
     42000  -17495.527     -17495.527     -17646.528     -17646.528      292.12215      292.12215      44048.47       44048.47       950.28889      950.28889    
Loop time of 388.078 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.223 ns/day, 107.799 hours/ns, 2.577 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    | 387.08     | 387.08     | 387.08     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15421    | 0.15421    | 0.15421    |   0.0 |  0.04
Output  | 0.00019422 | 0.00019422 | 0.00019422 |   0.0 |  0.00
Modify  | 0.74358    | 0.74358    | 0.74358    |   0.0 |  0.19
Other   |            | 0.1006     |            |       |  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:       342430 ave      342430 max      342430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 342430
Ave neighs/atom = 85.6075
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
44070.6688212259

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0