# 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 4.044650763273239*${_u_distance}
variable latticeconst_converted equal 4.044650763273239*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.04465076327324
Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.446508 40.446508 40.446508)
  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 (40.446508 40.446508 40.446508)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 26.981538*${_u_mass}
variable mass_converted equal 26.981538*1

kim_interactions Al

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

kim interactions Al
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_LeeShimBaskes_2003_Al__MO_353977746962_001
pair_coeff * * Al
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66167.2499448559    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2499448559/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2499448559/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66167.2499448559/(1*1*${_u_distance})
variable      V0_metal equal 66167.2499448559/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66167.2499448559*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66167.2499448559 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_353977746962_001#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -13288.467     -13288.467     -13440         -13440          293.15         293.15         66167.25       66167.25       2446.1515      2446.1515    
      1000  -13120.358     -13120.358     -13281.421     -13281.421      311.58758      311.58758      67342.825      67342.825      460.24888      460.24888    
Loop time of 56.576 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.527 ns/day, 15.716 hours/ns, 17.675 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 56.424     | 56.424     | 56.424     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022124   | 0.022124   | 0.022124   |   0.0 |  0.04
Output  | 0.00014959 | 0.00014959 | 0.00014959 |   0.0 |  0.00
Modify  | 0.11882    | 0.11882    | 0.11882    |   0.0 |  0.21
Other   |            | 0.01082    |            |       |  0.02

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:       312000 ave      312000 max      312000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 312000
Ave neighs/atom = 78
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -13120.358     -13120.358     -13281.421     -13281.421      311.58758      311.58758      67342.825      67342.825      460.24888      460.24888    
      2000  -13137.099     -13137.099     -13284.832     -13284.832      285.79968      285.79968      67337.849      67337.849      55.575769      55.575769    
Loop time of 60.7771 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.422 ns/day, 16.883 hours/ns, 16.454 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.628     | 60.628     | 60.628     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021534   | 0.021534   | 0.021534   |   0.0 |  0.04
Output  | 5.3491e-05 | 5.3491e-05 | 5.3491e-05 |   0.0 |  0.00
Modify  | 0.11714    | 0.11714    | 0.11714    |   0.0 |  0.19
Other   |            | 0.01036    |            |       |  0.02

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:       282292 ave      282292 max      282292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282292
Ave neighs/atom = 70.573
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 = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -13137.099     -13137.099     -13284.832     -13284.832      285.79968      285.79968      67337.849      67337.849      55.575769      55.575769    
      3000  -13126.302     -13126.302     -13273.049     -13273.049      283.89204      283.89204      67374.641      67374.641      377.59981      377.59981    
Loop time of 60.868 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.419 ns/day, 16.908 hours/ns, 16.429 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.719     | 60.719     | 60.719     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021551   | 0.021551   | 0.021551   |   0.0 |  0.04
Output  | 5.2458e-05 | 5.2458e-05 | 5.2458e-05 |   0.0 |  0.00
Modify  | 0.11702    | 0.11702    | 0.11702    |   0.0 |  0.19
Other   |            | 0.01035    |            |       |  0.02

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:       282664 ave      282664 max      282664 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282664
Ave neighs/atom = 70.666
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -13126.302     -13126.302     -13273.049     -13273.049      283.89204      283.89204      67374.641      67374.641      377.59981      377.59981    
      4000  -13134.176     -13134.176     -13282.226     -13282.226      286.4127       286.4127       67346.851      67346.851      57.550237      57.550237    
Loop time of 60.6535 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.424 ns/day, 16.848 hours/ns, 16.487 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.505     | 60.505     | 60.505     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021422   | 0.021422   | 0.021422   |   0.0 |  0.04
Output  | 5.1597e-05 | 5.1597e-05 | 5.1597e-05 |   0.0 |  0.00
Modify  | 0.11704    | 0.11704    | 0.11704    |   0.0 |  0.19
Other   |            | 0.01033    |            |       |  0.02

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:       281420 ave      281420 max      281420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281420
Ave neighs/atom = 70.355
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -13134.176     -13134.176     -13282.226     -13282.226      286.4127       286.4127       67346.851      67346.851      57.550237      57.550237    
      5000  -13130.352     -13130.352     -13279.931     -13279.931      289.37116      289.37116      67366.533      67366.533      80.270597      80.270597    
Loop time of 60.8756 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.419 ns/day, 16.910 hours/ns, 16.427 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.726     | 60.726     | 60.726     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021564   | 0.021564   | 0.021564   |   0.0 |  0.04
Output  | 4.264e-05  | 4.264e-05  | 4.264e-05  |   0.0 |  0.00
Modify  | 0.11739    | 0.11739    | 0.11739    |   0.0 |  0.19
Other   |            | 0.01036    |            |       |  0.02

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:       282340 ave      282340 max      282340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282340
Ave neighs/atom = 70.585
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 = 295.113469818419, Press = -251.259192603874
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -13130.352     -13130.352     -13279.931     -13279.931      289.37116      289.37116      67366.533      67366.533      80.270597      80.270597    
      6000  -13129.899     -13129.899     -13279.701     -13279.701      289.80189      289.80189      67427.319      67427.319     -576.26407     -576.26407    
Loop time of 60.6876 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.424 ns/day, 16.858 hours/ns, 16.478 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.535     | 60.535     | 60.535     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021595   | 0.021595   | 0.021595   |   0.0 |  0.04
Output  | 4.2631e-05 | 4.2631e-05 | 4.2631e-05 |   0.0 |  0.00
Modify  | 0.12073    | 0.12073    | 0.12073    |   0.0 |  0.20
Other   |            | 0.01036    |            |       |  0.02

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:       282124 ave      282124 max      282124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282124
Ave neighs/atom = 70.531
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 = 292.648676711596, Press = -30.5405607265143
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -13129.899     -13129.899     -13279.701     -13279.701      289.80189      289.80189      67427.319      67427.319     -576.26407     -576.26407    
      7000  -13132.505     -13132.505     -13284.442     -13284.442      293.93294      293.93294      67483.951      67483.951     -1587.5618     -1587.5618    
Loop time of 60.8446 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.420 ns/day, 16.901 hours/ns, 16.435 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.692     | 60.692     | 60.692     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021461   | 0.021461   | 0.021461   |   0.0 |  0.04
Output  | 4.27e-05   | 4.27e-05   | 4.27e-05   |   0.0 |  0.00
Modify  | 0.12074    | 0.12074    | 0.12074    |   0.0 |  0.20
Other   |            | 0.01038    |            |       |  0.02

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:       281838 ave      281838 max      281838 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281838
Ave neighs/atom = 70.4595
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.165818519337, Press = -4.16237293888437
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -13132.505     -13132.505     -13284.442     -13284.442      293.93294      293.93294      67483.951      67483.951     -1587.5618     -1587.5618    
      8000  -13129.222     -13129.222     -13284.649     -13284.649      300.6839       300.6839       67430.538      67430.538     -900.11085     -900.11085    
Loop time of 60.6849 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.424 ns/day, 16.857 hours/ns, 16.479 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.532     | 60.532     | 60.532     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021476   | 0.021476   | 0.021476   |   0.0 |  0.04
Output  | 4.1919e-05 | 4.1919e-05 | 4.1919e-05 |   0.0 |  0.00
Modify  | 0.12069    | 0.12069    | 0.12069    |   0.0 |  0.20
Other   |            | 0.01039    |            |       |  0.02

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:       281374 ave      281374 max      281374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281374
Ave neighs/atom = 70.3435
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 = 292.969967708666, Press = 5.88814660443929
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -13129.222     -13129.222     -13284.649     -13284.649      300.6839       300.6839       67430.538      67430.538     -900.11085     -900.11085    
      9000  -13130.205     -13130.205     -13280.096     -13280.096      289.97518      289.97518      67344.611      67344.611      304.62047      304.62047    
Loop time of 60.9077 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.419 ns/day, 16.919 hours/ns, 16.418 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.755     | 60.755     | 60.755     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021572   | 0.021572   | 0.021572   |   0.0 |  0.04
Output  | 4.265e-05  | 4.265e-05  | 4.265e-05  |   0.0 |  0.00
Modify  | 0.12067    | 0.12067    | 0.12067    |   0.0 |  0.20
Other   |            | 0.01037    |            |       |  0.02

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:       281800 ave      281800 max      281800 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281800
Ave neighs/atom = 70.45
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.171866889628, Press = 2.57196436363461
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -13130.205     -13130.205     -13280.096     -13280.096      289.97518      289.97518      67344.611      67344.611      304.62047      304.62047    
     10000  -13131.255     -13131.255     -13281.936     -13281.936      291.5023       291.5023       67334.324      67334.324      299.22187      299.22187    
Loop time of 60.748 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.422 ns/day, 16.874 hours/ns, 16.461 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.595     | 60.595     | 60.595     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021544   | 0.021544   | 0.021544   |   0.0 |  0.04
Output  | 4.4534e-05 | 4.4534e-05 | 4.4534e-05 |   0.0 |  0.00
Modify  | 0.12062    | 0.12062    | 0.12062    |   0.0 |  0.20
Other   |            | 0.01038    |            |       |  0.02

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:       282684 ave      282684 max      282684 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282684
Ave neighs/atom = 70.671
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.490505042916, Press = -2.45059107345743
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -13131.255     -13131.255     -13281.936     -13281.936      291.5023       291.5023       67334.324      67334.324      299.22187      299.22187    
     11000  -13128.427     -13128.427     -13280.954     -13280.954      295.07301      295.07301      67367.676      67367.676      40.215596      40.215596    
Loop time of 60.8519 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.420 ns/day, 16.903 hours/ns, 16.433 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.699     | 60.699     | 60.699     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021489   | 0.021489   | 0.021489   |   0.0 |  0.04
Output  | 4.2059e-05 | 4.2059e-05 | 4.2059e-05 |   0.0 |  0.00
Modify  | 0.12075    | 0.12075    | 0.12075    |   0.0 |  0.20
Other   |            | 0.01039    |            |       |  0.02

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:       282588 ave      282588 max      282588 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282588
Ave neighs/atom = 70.647
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.481201673689, Press = -3.59386748822229
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -13128.427     -13128.427     -13280.954     -13280.954      295.07301      295.07301      67367.676      67367.676      40.215596      40.215596    
     12000  -13133.067     -13133.067     -13281.942     -13281.942      288.00989      288.00989      67381.802      67381.802     -212.65147     -212.65147    
Loop time of 60.7699 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.422 ns/day, 16.881 hours/ns, 16.456 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.617     | 60.617     | 60.617     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02152    | 0.02152    | 0.02152    |   0.0 |  0.04
Output  | 4.3822e-05 | 4.3822e-05 | 4.3822e-05 |   0.0 |  0.00
Modify  | 0.12067    | 0.12067    | 0.12067    |   0.0 |  0.20
Other   |            | 0.01039    |            |       |  0.02

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:       282088 ave      282088 max      282088 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282088
Ave neighs/atom = 70.522
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.514208596041, Press = -3.81600041664177
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -13133.067     -13133.067     -13281.942     -13281.942      288.00989      288.00989      67381.802      67381.802     -212.65147     -212.65147    
     13000  -13124.324     -13124.324     -13279.6       -13279.6        300.39133      300.39133      67470.294      67470.294     -937.93785     -937.93785    
Loop time of 60.8189 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.421 ns/day, 16.894 hours/ns, 16.442 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.666     | 60.666     | 60.666     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021513   | 0.021513   | 0.021513   |   0.0 |  0.04
Output  | 4.5426e-05 | 4.5426e-05 | 4.5426e-05 |   0.0 |  0.00
Modify  | 0.12064    | 0.12064    | 0.12064    |   0.0 |  0.20
Other   |            | 0.01038    |            |       |  0.02

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:       282148 ave      282148 max      282148 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282148
Ave neighs/atom = 70.537
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.675417588906, Press = -2.62378186258853
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -13124.324     -13124.324     -13279.6       -13279.6        300.39133      300.39133      67470.294      67470.294     -937.93785     -937.93785    
     14000  -13134.343     -13134.343     -13284.079     -13284.079      289.67329      289.67329      67417.812      67417.812     -826.98569     -826.98569    
Loop time of 60.7656 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.422 ns/day, 16.879 hours/ns, 16.457 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.613     | 60.613     | 60.613     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021577   | 0.021577   | 0.021577   |   0.0 |  0.04
Output  | 4.1548e-05 | 4.1548e-05 | 4.1548e-05 |   0.0 |  0.00
Modify  | 0.1207     | 0.1207     | 0.1207     |   0.0 |  0.20
Other   |            | 0.01038    |            |       |  0.02

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:       281380 ave      281380 max      281380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281380
Ave neighs/atom = 70.345
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.682331627123, Press = 1.22314446023992
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -13134.343     -13134.343     -13284.079     -13284.079      289.67329      289.67329      67417.812      67417.812     -826.98569     -826.98569    
     15000  -13132.151     -13132.151     -13282.727     -13282.727      291.29989      291.29989      67366.284      67366.284     -119.53913     -119.53913    
Loop time of 60.8006 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.421 ns/day, 16.889 hours/ns, 16.447 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.648     | 60.648     | 60.648     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021527   | 0.021527   | 0.021527   |   0.0 |  0.04
Output  | 4.1879e-05 | 4.1879e-05 | 4.1879e-05 |   0.0 |  0.00
Modify  | 0.1206     | 0.1206     | 0.1206     |   0.0 |  0.20
Other   |            | 0.01039    |            |       |  0.02

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:       281910 ave      281910 max      281910 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281910
Ave neighs/atom = 70.4775
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.485984539265, Press = 2.73270639099056
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -13132.151     -13132.151     -13282.727     -13282.727      291.29989      291.29989      67366.284      67366.284     -119.53913     -119.53913    
     16000  -13131.699     -13131.699     -13284.792     -13284.792      296.16978      296.16978      67313.72       67313.72       367.15851      367.15851    
Loop time of 60.7839 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.421 ns/day, 16.884 hours/ns, 16.452 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.631     | 60.631     | 60.631     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021523   | 0.021523   | 0.021523   |   0.0 |  0.04
Output  | 4.5506e-05 | 4.5506e-05 | 4.5506e-05 |   0.0 |  0.00
Modify  | 0.12069    | 0.12069    | 0.12069    |   0.0 |  0.20
Other   |            | 0.01036    |            |       |  0.02

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:       282392 ave      282392 max      282392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282392
Ave neighs/atom = 70.598
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 = 293.372371967389, Press = 0.183673937289286
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -13131.699     -13131.699     -13284.792     -13284.792      296.16978      296.16978      67313.72       67313.72       367.15851      367.15851    
     17000  -13128.13      -13128.13      -13282.28      -13282.28       298.21366      298.21366      67345.569      67345.569      216.78058      216.78058    
Loop time of 60.8234 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.421 ns/day, 16.895 hours/ns, 16.441 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.671     | 60.671     | 60.671     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021484   | 0.021484   | 0.021484   |   0.0 |  0.04
Output  | 4.1628e-05 | 4.1628e-05 | 4.1628e-05 |   0.0 |  0.00
Modify  | 0.12061    | 0.12061    | 0.12061    |   0.0 |  0.20
Other   |            | 0.0104     |            |       |  0.02

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:       282942 ave      282942 max      282942 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282942
Ave neighs/atom = 70.7355
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.376423608188, Press = -1.19797728999262
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -13128.13      -13128.13      -13282.28      -13282.28       298.21366      298.21366      67345.569      67345.569      216.78058      216.78058    
     18000  -13131.18      -13131.18      -13278.327     -13278.327      284.666        284.666        67325.489      67325.489      598.65708      598.65708    
Loop time of 60.8088 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.421 ns/day, 16.891 hours/ns, 16.445 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.656     | 60.656     | 60.656     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021507   | 0.021507   | 0.021507   |   0.0 |  0.04
Output  | 4.3322e-05 | 4.3322e-05 | 4.3322e-05 |   0.0 |  0.00
Modify  | 0.12068    | 0.12068    | 0.12068    |   0.0 |  0.20
Other   |            | 0.0104     |            |       |  0.02

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:       282680 ave      282680 max      282680 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282680
Ave neighs/atom = 70.67
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.233778981795, Press = -1.11792593097546
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -13131.18      -13131.18      -13278.327     -13278.327      284.666        284.666        67325.489      67325.489      598.65708      598.65708    
     19000  -13132.647     -13132.647     -13282.722     -13282.722      290.32987      290.32987      67316.005      67316.005      427.62228      427.62228    
Loop time of 60.8692 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.419 ns/day, 16.908 hours/ns, 16.429 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.717     | 60.717     | 60.717     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021505   | 0.021505   | 0.021505   |   0.0 |  0.04
Output  | 4.7139e-05 | 4.7139e-05 | 4.7139e-05 |   0.0 |  0.00
Modify  | 0.12068    | 0.12068    | 0.12068    |   0.0 |  0.20
Other   |            | 0.01041    |            |       |  0.02

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:       282288 ave      282288 max      282288 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282288
Ave neighs/atom = 70.572
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.251797424058, Press = -1.87415074970319
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -13132.647     -13132.647     -13282.722     -13282.722      290.32987      290.32987      67316.005      67316.005      427.62228      427.62228    
     20000  -13129.301     -13129.301     -13281.636     -13281.636      294.70171      294.70171      67369.794      67369.794     -136.66865     -136.66865    
Loop time of 60.771 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.422 ns/day, 16.881 hours/ns, 16.455 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.618     | 60.618     | 60.618     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021549   | 0.021549   | 0.021549   |   0.0 |  0.04
Output  | 4.4503e-05 | 4.4503e-05 | 4.4503e-05 |   0.0 |  0.00
Modify  | 0.12067    | 0.12067    | 0.12067    |   0.0 |  0.20
Other   |            | 0.0104     |            |       |  0.02

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:       282508 ave      282508 max      282508 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282508
Ave neighs/atom = 70.627
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.19430552264, Press = -4.31637654799593
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -13129.301     -13129.301     -13281.636     -13281.636      294.70171      294.70171      67369.794      67369.794     -136.66865     -136.66865    
     21000  -13136.609     -13136.609     -13286.43      -13286.43       289.83882      289.83882      67421.532      67421.532     -1037.2077     -1037.2077    
Loop time of 60.7065 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.423 ns/day, 16.863 hours/ns, 16.473 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.554     | 60.554     | 60.554     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021703   | 0.021703   | 0.021703   |   0.0 |  0.04
Output  | 4.6848e-05 | 4.6848e-05 | 4.6848e-05 |   0.0 |  0.00
Modify  | 0.12067    | 0.12067    | 0.12067    |   0.0 |  0.20
Other   |            | 0.01041    |            |       |  0.02

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:       281782 ave      281782 max      281782 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281782
Ave neighs/atom = 70.4455
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.090625255039, Press = -2.59742852809629
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -13136.609     -13136.609     -13286.43      -13286.43       289.83882      289.83882      67421.532      67421.532     -1037.2077     -1037.2077    
     22000  -13128.36      -13128.36      -13279.721     -13279.721      292.81814      292.81814      67446.274      67446.274     -803.09647     -803.09647    
Loop time of 60.8325 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.420 ns/day, 16.898 hours/ns, 16.439 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.68      | 60.68      | 60.68      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021554   | 0.021554   | 0.021554   |   0.0 |  0.04
Output  | 4.5315e-05 | 4.5315e-05 | 4.5315e-05 |   0.0 |  0.00
Modify  | 0.12069    | 0.12069    | 0.12069    |   0.0 |  0.20
Other   |            | 0.01039    |            |       |  0.02

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:       282270 ave      282270 max      282270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282270
Ave neighs/atom = 70.5675
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.016485667244, Press = -0.617468907293638
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -13128.36      -13128.36      -13279.721     -13279.721      292.81814      292.81814      67446.274      67446.274     -803.09647     -803.09647    
     23000  -13130.699     -13130.699     -13284.266     -13284.266      297.08637      297.08637      67393.714      67393.714     -468.04509     -468.04509    
Loop time of 60.8436 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.420 ns/day, 16.901 hours/ns, 16.436 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.691     | 60.691     | 60.691     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021527   | 0.021527   | 0.021527   |   0.0 |  0.04
Output  | 4.8061e-05 | 4.8061e-05 | 4.8061e-05 |   0.0 |  0.00
Modify  | 0.12069    | 0.12069    | 0.12069    |   0.0 |  0.20
Other   |            | 0.01038    |            |       |  0.02

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:       281514 ave      281514 max      281514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281514
Ave neighs/atom = 70.3785
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 = 292.958754224908, Press = 0.365107120522731
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -13130.699     -13130.699     -13284.266     -13284.266      297.08637      297.08637      67393.714      67393.714     -468.04509     -468.04509    
     24000  -13129.608     -13129.608     -13280.442     -13280.442      291.79814      291.79814      67352.399      67352.399      162.69275      162.69275    
Loop time of 60.8677 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.419 ns/day, 16.908 hours/ns, 16.429 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.715     | 60.715     | 60.715     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021521   | 0.021521   | 0.021521   |   0.0 |  0.04
Output  | 4.4914e-05 | 4.4914e-05 | 4.4914e-05 |   0.0 |  0.00
Modify  | 0.1207     | 0.1207     | 0.1207     |   0.0 |  0.20
Other   |            | 0.01041    |            |       |  0.02

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:       282330 ave      282330 max      282330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282330
Ave neighs/atom = 70.5825
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 = 292.956649687834, Press = 0.571507179694308
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -13129.608     -13129.608     -13280.442     -13280.442      291.79814      291.79814      67352.399      67352.399      162.69275      162.69275    
     25000  -13133.59      -13133.59      -13286.586     -13286.586      295.98012      295.98012      67269.161      67269.161      759.03312      759.03312    
Loop time of 60.9661 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.417 ns/day, 16.935 hours/ns, 16.403 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.813     | 60.813     | 60.813     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021608   | 0.021608   | 0.021608   |   0.0 |  0.04
Output  | 6.0284e-05 | 6.0284e-05 | 6.0284e-05 |   0.0 |  0.00
Modify  | 0.12106    | 0.12106    | 0.12106    |   0.0 |  0.20
Other   |            | 0.0104     |            |       |  0.02

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:       282460 ave      282460 max      282460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282460
Ave neighs/atom = 70.615
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.050836204822, Press = 0.624044513447025
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     25000  -13133.59      -13133.59      -13286.586     -13286.586      295.98012      295.98012      67269.161      67269.161      759.03312      759.03312    
     26000  -13129.58      -13129.58      -13282.197     -13282.197      295.24719      295.24719      67195.754      67195.754      1867.697       1867.697     
Loop time of 60.9314 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.418 ns/day, 16.925 hours/ns, 16.412 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.778     | 60.778     | 60.778     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021672   | 0.021672   | 0.021672   |   0.0 |  0.04
Output  | 5.6847e-05 | 5.6847e-05 | 5.6847e-05 |   0.0 |  0.00
Modify  | 0.121      | 0.121      | 0.121      |   0.0 |  0.20
Other   |            | 0.01044    |            |       |  0.02

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:       283540 ave      283540 max      283540 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283540
Ave neighs/atom = 70.885
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.032065331529, Press = -0.716066462566133
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     26000  -13129.58      -13129.58      -13282.197     -13282.197      295.24719      295.24719      67195.754      67195.754      1867.697       1867.697     
     27000  -13134.979     -13134.979     -13283.439     -13283.439      287.20481      287.20481      67287.577      67287.577      618.47151      618.47151    
Loop time of 61.0225 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.416 ns/day, 16.951 hours/ns, 16.387 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.87      | 60.87      | 60.87      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02158    | 0.02158    | 0.02158    |   0.0 |  0.04
Output  | 5.6496e-05 | 5.6496e-05 | 5.6496e-05 |   0.0 |  0.00
Modify  | 0.12078    | 0.12078    | 0.12078    |   0.0 |  0.20
Other   |            | 0.01045    |            |       |  0.02

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:       283952 ave      283952 max      283952 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283952
Ave neighs/atom = 70.988
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 = 292.956219530581, Press = -1.6825080844966
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     27000  -13134.979     -13134.979     -13283.439     -13283.439      287.20481      287.20481      67287.577      67287.577      618.47151      618.47151    
     28000  -13127.543     -13127.543     -13281.933     -13281.933      298.67953      298.67953      67382.194      67382.194     -218.64846     -218.64846    
Loop time of 60.8677 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.419 ns/day, 16.908 hours/ns, 16.429 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.715     | 60.715     | 60.715     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021605   | 0.021605   | 0.021605   |   0.0 |  0.04
Output  | 5.6076e-05 | 5.6076e-05 | 5.6076e-05 |   0.0 |  0.00
Modify  | 0.12101    | 0.12101    | 0.12101    |   0.0 |  0.20
Other   |            | 0.01043    |            |       |  0.02

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:       283032 ave      283032 max      283032 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283032
Ave neighs/atom = 70.758
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 = 292.927881783062, Press = -1.14680616355489
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     28000  -13127.543     -13127.543     -13281.933     -13281.933      298.67953      298.67953      67382.194      67382.194     -218.64846     -218.64846    
     29000  -13129.17      -13129.17      -13280.481     -13280.481      292.72253      292.72253      67404.538      67404.538     -411.86262     -411.86262    
Loop time of 60.9271 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.418 ns/day, 16.924 hours/ns, 16.413 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.774     | 60.774     | 60.774     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021563   | 0.021563   | 0.021563   |   0.0 |  0.04
Output  | 5.8009e-05 | 5.8009e-05 | 5.8009e-05 |   0.0 |  0.00
Modify  | 0.12092    | 0.12092    | 0.12092    |   0.0 |  0.20
Other   |            | 0.01049    |            |       |  0.02

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:       282274 ave      282274 max      282274 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282274
Ave neighs/atom = 70.5685
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 = 292.950469840868, Press = -1.10231193053451
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     29000  -13129.17      -13129.17      -13280.481     -13280.481      292.72253      292.72253      67404.538      67404.538     -411.86262     -411.86262    
     30000  -13132.957     -13132.957     -13282.507     -13282.507      289.31313      289.31313      67411.886      67411.886     -669.47303     -669.47303    
Loop time of 60.7572 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.422 ns/day, 16.877 hours/ns, 16.459 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.604     | 60.604     | 60.604     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02151    | 0.02151    | 0.02151    |   0.0 |  0.04
Output  | 5.5735e-05 | 5.5735e-05 | 5.5735e-05 |   0.0 |  0.00
Modify  | 0.12096    | 0.12096    | 0.12096    |   0.0 |  0.20
Other   |            | 0.01053    |            |       |  0.02

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:       281750 ave      281750 max      281750 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281750
Ave neighs/atom = 70.4375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.041090932343, Press = -0.405636680175973
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     30000  -13132.957     -13132.957     -13282.507     -13282.507      289.31313      289.31313      67411.886      67411.886     -669.47303     -669.47303    
     31000  -13131.079     -13131.079     -13280.228     -13280.228      288.53866      288.53866      67489.31       67489.31      -1397.4609     -1397.4609    
Loop time of 60.8271 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.420 ns/day, 16.896 hours/ns, 16.440 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.674     | 60.674     | 60.674     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021564   | 0.021564   | 0.021564   |   0.0 |  0.04
Output  | 5.7589e-05 | 5.7589e-05 | 5.7589e-05 |   0.0 |  0.00
Modify  | 0.12092    | 0.12092    | 0.12092    |   0.0 |  0.20
Other   |            | 0.01044    |            |       |  0.02

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:       281960 ave      281960 max      281960 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281960
Ave neighs/atom = 70.49
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.043927896085, Press = 1.07419853538319
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     31000  -13131.079     -13131.079     -13280.228     -13280.228      288.53866      288.53866      67489.31       67489.31      -1397.4609     -1397.4609    
     32000  -13130.632     -13130.632     -13281.966     -13281.966      292.76622      292.76622      67360.543      67360.543     -1.0655554     -1.0655554    
Loop time of 60.8259 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.420 ns/day, 16.896 hours/ns, 16.440 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.673     | 60.673     | 60.673     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021639   | 0.021639   | 0.021639   |   0.0 |  0.04
Output  | 5.7197e-05 | 5.7197e-05 | 5.7197e-05 |   0.0 |  0.00
Modify  | 0.12099    | 0.12099    | 0.12099    |   0.0 |  0.20
Other   |            | 0.01048    |            |       |  0.02

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:       281044 ave      281044 max      281044 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281044
Ave neighs/atom = 70.261
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 292.975562716782, Press = 1.68674640652077
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     32000  -13130.632     -13130.632     -13281.966     -13281.966      292.76622      292.76622      67360.543      67360.543     -1.0655554     -1.0655554    
     33000  -13133.389     -13133.389     -13284.85      -13284.85       293.01129      293.01129      67295.781      67295.781      552.47991      552.47991    
Loop time of 60.823 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.421 ns/day, 16.895 hours/ns, 16.441 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.67      | 60.67      | 60.67      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021614   | 0.021614   | 0.021614   |   0.0 |  0.04
Output  | 5.8169e-05 | 5.8169e-05 | 5.8169e-05 |   0.0 |  0.00
Modify  | 0.12106    | 0.12106    | 0.12106    |   0.0 |  0.20
Other   |            | 0.01051    |            |       |  0.02

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:       282278 ave      282278 max      282278 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282278
Ave neighs/atom = 70.5695
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 = 292.941068829298, Press = 0.770095686668277
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     33000  -13133.389     -13133.389     -13284.85      -13284.85       293.01129      293.01129      67295.781      67295.781      552.47991      552.47991    
     34000  -13128.22      -13128.22      -13281.823     -13281.823      297.1564       297.1564       67318.769      67318.769      481.31686      481.31686    
Loop time of 60.8995 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.419 ns/day, 16.917 hours/ns, 16.421 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.746     | 60.746     | 60.746     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021643   | 0.021643   | 0.021643   |   0.0 |  0.04
Output  | 5.5564e-05 | 5.5564e-05 | 5.5564e-05 |   0.0 |  0.00
Modify  | 0.12102    | 0.12102    | 0.12102    |   0.0 |  0.20
Other   |            | 0.01042    |            |       |  0.02

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:       283222 ave      283222 max      283222 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283222
Ave neighs/atom = 70.8055
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 = 292.88607057917, Press = -0.234788520217938
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     34000  -13128.22      -13128.22      -13281.823     -13281.823      297.1564       297.1564       67318.769      67318.769      481.31686      481.31686    
     35000  -13130.275     -13130.275     -13280.327     -13280.327      290.28747      290.28747      67324.16       67324.16       471.95681      471.95681    
Loop time of 60.826 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.420 ns/day, 16.896 hours/ns, 16.440 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.673     | 60.673     | 60.673     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021577   | 0.021577   | 0.021577   |   0.0 |  0.04
Output  | 5.6076e-05 | 5.6076e-05 | 5.6076e-05 |   0.0 |  0.00
Modify  | 0.12111    | 0.12111    | 0.12111    |   0.0 |  0.20
Other   |            | 0.01045    |            |       |  0.02

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:       282558 ave      282558 max      282558 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282558
Ave neighs/atom = 70.6395
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 = 292.883434525405, Press = -0.570264019141558
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     35000  -13130.275     -13130.275     -13280.327     -13280.327      290.28747      290.28747      67324.16       67324.16       471.95681      471.95681    
     36000  -13128.64      -13128.64      -13283.068     -13283.068      298.75215      298.75215      67362.243      67362.243     -55.713325     -55.713325    
Loop time of 60.8905 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.419 ns/day, 16.914 hours/ns, 16.423 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.737     | 60.737     | 60.737     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021584   | 0.021584   | 0.021584   |   0.0 |  0.04
Output  | 5.6987e-05 | 5.6987e-05 | 5.6987e-05 |   0.0 |  0.00
Modify  | 0.12099    | 0.12099    | 0.12099    |   0.0 |  0.20
Other   |            | 0.01051    |            |       |  0.02

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:       282570 ave      282570 max      282570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282570
Ave neighs/atom = 70.6425
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 = 292.97171623676, Press = -0.591955538527229
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     36000  -13128.64      -13128.64      -13283.068     -13283.068      298.75215      298.75215      67362.243      67362.243     -55.713325     -55.713325    
     37000  -13129.327     -13129.327     -13280.605     -13280.605      292.65789      292.65789      67387.047      67387.047     -195.50881     -195.50881    
Loop time of 60.8636 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.420 ns/day, 16.907 hours/ns, 16.430 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.711     | 60.711     | 60.711     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021545   | 0.021545   | 0.021545   |   0.0 |  0.04
Output  | 5.5815e-05 | 5.5815e-05 | 5.5815e-05 |   0.0 |  0.00
Modify  | 0.12089    | 0.12089    | 0.12089    |   0.0 |  0.20
Other   |            | 0.01046    |            |       |  0.02

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:       282448 ave      282448 max      282448 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282448
Ave neighs/atom = 70.612
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.006013250509, Press = -0.913208572270524
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     37000  -13129.327     -13129.327     -13280.605     -13280.605      292.65789      292.65789      67387.047      67387.047     -195.50881     -195.50881    
     38000  -13127.043     -13127.043     -13280.367     -13280.367      296.61576      296.61576      67446.639      67446.639     -849.25976     -849.25976    
Loop time of 60.8323 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.420 ns/day, 16.898 hours/ns, 16.439 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.679     | 60.679     | 60.679     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021713   | 0.021713   | 0.021713   |   0.0 |  0.04
Output  | 9.9366e-05 | 9.9366e-05 | 9.9366e-05 |   0.0 |  0.00
Modify  | 0.12095    | 0.12095    | 0.12095    |   0.0 |  0.20
Other   |            | 0.01044    |            |       |  0.02

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:       281864 ave      281864 max      281864 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281864
Ave neighs/atom = 70.466
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.08226245507, Press = -0.885934387778545
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     38000  -13127.043     -13127.043     -13280.367     -13280.367      296.61576      296.61576      67446.639      67446.639     -849.25976     -849.25976    
     39000  -13132.592     -13132.592     -13279.946     -13279.946      285.06553      285.06553      67451.746      67451.746     -936.55816     -936.55816    
Loop time of 60.7558 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.422 ns/day, 16.877 hours/ns, 16.459 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.603     | 60.603     | 60.603     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021612   | 0.021612   | 0.021612   |   0.0 |  0.04
Output  | 5.6446e-05 | 5.6446e-05 | 5.6446e-05 |   0.0 |  0.00
Modify  | 0.12093    | 0.12093    | 0.12093    |   0.0 |  0.20
Other   |            | 0.01052    |            |       |  0.02

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:       281326 ave      281326 max      281326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281326
Ave neighs/atom = 70.3315
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.102957682779, Press = -0.258535078978225
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     39000  -13132.592     -13132.592     -13279.946     -13279.946      285.06553      285.06553      67451.746      67451.746     -936.55816     -936.55816    
     40000  -13128.555     -13128.555     -13281.009     -13281.009      294.93273      294.93273      67439.363      67439.363     -743.95105     -743.95105    
Loop time of 60.6686 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.424 ns/day, 16.852 hours/ns, 16.483 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.516     | 60.516     | 60.516     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021579   | 0.021579   | 0.021579   |   0.0 |  0.04
Output  | 5.7548e-05 | 5.7548e-05 | 5.7548e-05 |   0.0 |  0.00
Modify  | 0.12084    | 0.12084    | 0.12084    |   0.0 |  0.20
Other   |            | 0.01042    |            |       |  0.02

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:       281204 ave      281204 max      281204 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281204
Ave neighs/atom = 70.301
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.084328843149, Press = 0.688146418854047
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     40000  -13128.555     -13128.555     -13281.009     -13281.009      294.93273      294.93273      67439.363      67439.363     -743.95105     -743.95105    
     41000  -13129.614     -13129.614     -13283.909     -13283.909      298.49313      298.49313      67362.532      67362.532     -124.15581     -124.15581    
Loop time of 60.818 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.421 ns/day, 16.894 hours/ns, 16.442 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.665     | 60.665     | 60.665     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021654   | 0.021654   | 0.021654   |   0.0 |  0.04
Output  | 5.9882e-05 | 5.9882e-05 | 5.9882e-05 |   0.0 |  0.00
Modify  | 0.12092    | 0.12092    | 0.12092    |   0.0 |  0.20
Other   |            | 0.01045    |            |       |  0.02

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:       281716 ave      281716 max      281716 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281716
Ave neighs/atom = 70.429
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.059269978898, Press = 0.362642340636588
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.5
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     41000  -13129.614     -13129.614     -13283.909     -13283.909      298.49313      298.49313      67362.532      67362.532     -124.15581     -124.15581    
     42000  -13135.707     -13135.707     -13286.1       -13286.1        290.9445       290.9445       67314.334      67314.334      197.95972      197.95972    
Loop time of 60.8541 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.420 ns/day, 16.904 hours/ns, 16.433 timesteps/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.701     | 60.701     | 60.701     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.021682   | 0.021682   | 0.021682   |   0.0 |  0.04
Output  | 6.2157e-05 | 6.2157e-05 | 6.2157e-05 |   0.0 |  0.00
Modify  | 0.12105    | 0.12105    | 0.12105    |   0.0 |  0.20
Other   |            | 0.01053    |            |       |  0.02

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:       282310 ave      282310 max      282310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282310
Ave neighs/atom = 70.5775
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
67360.0452831639

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0