# 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 4.049999177455902*${_u_distance}
variable latticeconst_converted equal 4.049999177455902*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0499991774559
Lattice spacing in x,y,z = 4.0499992 4.0499992 4.0499992
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.499992 40.499992 40.499992)
  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 (40.499992 40.499992 40.499992)
  create_atoms CPU = 0.000 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_JelinekGrohHorstemeyer_2012_AlSiMgCuFe__MO_262519520678_002
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 66430.0845246695    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0845246695/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0845246695/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66430.0845246695/(1*1*${_u_distance})
variable      V0_metal equal 66430.0845246695/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66430.0845246695*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66430.0845246695 Angstroms^3

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

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

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

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

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

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

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

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_262519520678_002#item-citation

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

Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
         0  -13250.129     -13250.129     -13412         -13412          313.15         313.15         66430.085      66430.085      2602.6939      2602.6939    
      1000  -13076.658     -13076.658     -13250.544     -13250.544      336.39383      336.39383      67329.421      67329.421     -85.122889     -85.122889    
Loop time of 177.15 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.488 ns/day, 49.208 hours/ns, 5.645 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 176.6      | 176.6      | 176.6      |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25503    | 0.25503    | 0.25503    |   0.0 |  0.14
Output  | 0.00015275 | 0.00015275 | 0.00015275 |   0.0 |  0.00
Modify  | 0.24503    | 0.24503    | 0.24503    |   0.0 |  0.14
Other   |            | 0.04871    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       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 = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      1000  -13076.658     -13076.658     -13250.544     -13250.544      336.39383      336.39383      67329.421      67329.421     -85.122889     -85.122889    
      2000  -13090.105     -13090.105     -13246.984     -13246.984      303.49283      303.49283      67342.202      67342.202     -366.05123     -366.05123    
Loop time of 104.386 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.828 ns/day, 28.996 hours/ns, 9.580 timesteps/s
70.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.16     | 104.16     | 104.16     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.027126   | 0.027126   | 0.027126   |   0.0 |  0.03
Output  | 0.00010618 | 0.00010618 | 0.00010618 |   0.0 |  0.00
Modify  | 0.17841    | 0.17841    | 0.17841    |   0.0 |  0.17
Other   |            | 0.01814    |            |       |  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:       323434 ave      323434 max      323434 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323434
Ave neighs/atom = 80.8585
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      2000  -13090.105     -13090.105     -13246.984     -13246.984      303.49283      303.49283      67342.202      67342.202     -366.05123     -366.05123    
      3000  -13082.328     -13082.328     -13244.947     -13244.947      314.59767      314.59767      67346.931      67346.931     -271.70223     -271.70223    
Loop time of 88.9354 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.971 ns/day, 24.704 hours/ns, 11.244 timesteps/s
82.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.678     | 88.678     | 88.678     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035389   | 0.035389   | 0.035389   |   0.0 |  0.04
Output  | 0.00019883 | 0.00019883 | 0.00019883 |   0.0 |  0.00
Modify  | 0.20705    | 0.20705    | 0.20705    |   0.0 |  0.23
Other   |            | 0.01498    |            |       |  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:       323234 ave      323234 max      323234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323234
Ave neighs/atom = 80.8085
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      3000  -13082.328     -13082.328     -13244.947     -13244.947      314.59767      314.59767      67346.931      67346.931     -271.70223     -271.70223    
      4000  -13086.602     -13086.602     -13251.071     -13251.071      318.17671      318.17671      67305.067      67305.067      0.22405953     0.22405953   
Loop time of 89.1366 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.969 ns/day, 24.760 hours/ns, 11.219 timesteps/s
86.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 88.919     | 88.919     | 88.919     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02911    | 0.02911    | 0.02911    |   0.0 |  0.03
Output  | 0.00041411 | 0.00041411 | 0.00041411 |   0.0 |  0.00
Modify  | 0.1657     | 0.1657     | 0.1657     |   0.0 |  0.19
Other   |            | 0.02194    |            |       |  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:       323184 ave      323184 max      323184 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323184
Ave neighs/atom = 80.796
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      4000  -13086.602     -13086.602     -13251.071     -13251.071      318.17671      318.17671      67305.067      67305.067      0.22405953     0.22405953   
      5000  -13084.517     -13084.517     -13247.415     -13247.415      315.13602      315.13602      67261.457      67261.457      685.65821      685.65821    
Loop time of 82.3273 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.049 ns/day, 22.869 hours/ns, 12.147 timesteps/s
92.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 82.147     | 82.147     | 82.147     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02663    | 0.02663    | 0.02663    |   0.0 |  0.03
Output  | 7.9198e-05 | 7.9198e-05 | 7.9198e-05 |   0.0 |  0.00
Modify  | 0.1357     | 0.1357     | 0.1357     |   0.0 |  0.16
Other   |            | 0.01821    |            |       |  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:       323314 ave      323314 max      323314 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323314
Ave neighs/atom = 80.8285
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 = 315.233019170534, Press = -111.636958671921
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      5000  -13084.517     -13084.517     -13247.415     -13247.415      315.13602      315.13602      67261.457      67261.457      685.65821      685.65821    
      6000  -13083.944     -13083.944     -13246.881     -13246.881      315.21151      315.21151      67368.314      67368.314     -545.50264     -545.50264    
Loop time of 85.1327 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.015 ns/day, 23.648 hours/ns, 11.746 timesteps/s
89.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 84.918     | 84.918     | 84.918     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039829   | 0.039829   | 0.039829   |   0.0 |  0.05
Output  | 5.7848e-05 | 5.7848e-05 | 5.7848e-05 |   0.0 |  0.00
Modify  | 0.15262    | 0.15262    | 0.15262    |   0.0 |  0.18
Other   |            | 0.02171    |            |       |  0.03

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5841 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:              0 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:       323494 ave      323494 max      323494 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323494
Ave neighs/atom = 80.8735
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.516739646608, Press = -40.2788165595049
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      6000  -13083.944     -13083.944     -13246.881     -13246.881      315.21151      315.21151      67368.314      67368.314     -545.50264     -545.50264    
      7000  -13088.731     -13088.731     -13247.504     -13247.504      307.15732      307.15732      67428.368      67428.368     -1359.1075     -1359.1075    
Loop time of 77.6757 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.112 ns/day, 21.577 hours/ns, 12.874 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.5       | 77.5       | 77.5       |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024508   | 0.024508   | 0.024508   |   0.0 |  0.03
Output  | 0.00010049 | 0.00010049 | 0.00010049 |   0.0 |  0.00
Modify  | 0.13748    | 0.13748    | 0.13748    |   0.0 |  0.18
Other   |            | 0.01402    |            |       |  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:       323164 ave      323164 max      323164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323164
Ave neighs/atom = 80.791
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.110102288643, Press = 3.58218294315312
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      7000  -13088.731     -13088.731     -13247.504     -13247.504      307.15732      307.15732      67428.368      67428.368     -1359.1075     -1359.1075    
      8000  -13083.752     -13083.752     -13245.481     -13245.481      312.87455      312.87455      67317.491      67317.491      45.124036      45.124036    
Loop time of 77.9765 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.108 ns/day, 21.660 hours/ns, 12.824 timesteps/s
98.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.789     | 77.789     | 77.789     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025949   | 0.025949   | 0.025949   |   0.0 |  0.03
Output  | 7.1424e-05 | 7.1424e-05 | 7.1424e-05 |   0.0 |  0.00
Modify  | 0.14499    | 0.14499    | 0.14499    |   0.0 |  0.19
Other   |            | 0.0161     |            |       |  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:       322974 ave      322974 max      322974 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322974
Ave neighs/atom = 80.7435
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.021894808632, Press = 10.0996938575241
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      8000  -13083.752     -13083.752     -13245.481     -13245.481      312.87455      312.87455      67317.491      67317.491      45.124036      45.124036    
      9000  -13085.35      -13085.35      -13242.614     -13242.614      304.2381       304.2381       67270.374      67270.374      685.6587       685.6587     
Loop time of 77.7266 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.112 ns/day, 21.591 hours/ns, 12.866 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.549     | 77.549     | 77.549     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02519    | 0.02519    | 0.02519    |   0.0 |  0.03
Output  | 7.7897e-05 | 7.7897e-05 | 7.7897e-05 |   0.0 |  0.00
Modify  | 0.13821    | 0.13821    | 0.13821    |   0.0 |  0.18
Other   |            | 0.01389    |            |       |  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:       323192 ave      323192 max      323192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323192
Ave neighs/atom = 80.798
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.678632185772, Press = 1.47194702297958
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
      9000  -13085.35      -13085.35      -13242.614     -13242.614      304.2381       304.2381       67270.374      67270.374      685.6587       685.6587     
     10000  -13084.413     -13084.413     -13246.899     -13246.899      314.33936      314.33936      67303.301      67303.301      182.19312      182.19312    
Loop time of 79.0449 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.093 ns/day, 21.957 hours/ns, 12.651 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.864     | 78.864     | 78.864     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025657   | 0.025657   | 0.025657   |   0.0 |  0.03
Output  | 7.9679e-05 | 7.9679e-05 | 7.9679e-05 |   0.0 |  0.00
Modify  | 0.14082    | 0.14082    | 0.14082    |   0.0 |  0.18
Other   |            | 0.01461    |            |       |  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:       323484 ave      323484 max      323484 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323484
Ave neighs/atom = 80.871
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.580589684187, Press = -3.04947267832943
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     10000  -13084.413     -13084.413     -13246.899     -13246.899      314.33936      314.33936      67303.301      67303.301      182.19312      182.19312    
     11000  -13081.582     -13081.582     -13244.958     -13244.958      316.06125      316.06125      67379.534      67379.534     -637.31417     -637.31417    
Loop time of 78.5813 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.099 ns/day, 21.828 hours/ns, 12.726 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.399     | 78.399     | 78.399     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.025579   | 0.025579   | 0.025579   |   0.0 |  0.03
Output  | 8.0301e-05 | 8.0301e-05 | 8.0301e-05 |   0.0 |  0.00
Modify  | 0.14203    | 0.14203    | 0.14203    |   0.0 |  0.18
Other   |            | 0.0148     |            |       |  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:       323340 ave      323340 max      323340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323340
Ave neighs/atom = 80.835
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.515125740193, Press = -1.06731730151936
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     11000  -13081.582     -13081.582     -13244.958     -13244.958      316.06125      316.06125      67379.534      67379.534     -637.31417     -637.31417    
     12000  -13087.787     -13087.787     -13249.229     -13249.229      312.32141      312.32141      67332.38       67332.38      -327.79855     -327.79855    
Loop time of 78.1904 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.105 ns/day, 21.720 hours/ns, 12.789 timesteps/s
99.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.017     | 78.017     | 78.017     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024565   | 0.024565   | 0.024565   |   0.0 |  0.03
Output  | 8.2635e-05 | 8.2635e-05 | 8.2635e-05 |   0.0 |  0.00
Modify  | 0.13533    | 0.13533    | 0.13533    |   0.0 |  0.17
Other   |            | 0.013      |            |       |  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:       323056 ave      323056 max      323056 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323056
Ave neighs/atom = 80.764
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.822543489229, Press = 3.09976329290783
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     12000  -13087.787     -13087.787     -13249.229     -13249.229      312.32141      312.32141      67332.38       67332.38      -327.79855     -327.79855    
     13000  -13085.796     -13085.796     -13244.063     -13244.063      306.17841      306.17841      67266.174      67266.174      683.80828      683.80828    
Loop time of 80.6818 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.071 ns/day, 22.412 hours/ns, 12.394 timesteps/s
97.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.495     | 80.495     | 80.495     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026196   | 0.026196   | 0.026196   |   0.0 |  0.03
Output  | 7.417e-05  | 7.417e-05  | 7.417e-05  |   0.0 |  0.00
Modify  | 0.14461    | 0.14461    | 0.14461    |   0.0 |  0.18
Other   |            | 0.01593    |            |       |  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:       323228 ave      323228 max      323228 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323228
Ave neighs/atom = 80.807
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.904214169146, Press = 2.36023891512702
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     13000  -13085.796     -13085.796     -13244.063     -13244.063      306.17841      306.17841      67266.174      67266.174      683.80828      683.80828    
     14000  -13084.256     -13084.256     -13248.322     -13248.322      317.39565      317.39565      67251.077      67251.077      770.7974       770.7974     
Loop time of 78.6488 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.099 ns/day, 21.847 hours/ns, 12.715 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.464     | 78.464     | 78.464     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.026518   | 0.026518   | 0.026518   |   0.0 |  0.03
Output  | 0.00014522 | 0.00014522 | 0.00014522 |   0.0 |  0.00
Modify  | 0.14218    | 0.14218    | 0.14218    |   0.0 |  0.18
Other   |            | 0.01569    |            |       |  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:       323556 ave      323556 max      323556 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323556
Ave neighs/atom = 80.889
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.772397634315, Press = -0.985768969690869
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     14000  -13084.256     -13084.256     -13248.322     -13248.322      317.39565      317.39565      67251.077      67251.077      770.7974       770.7974     
     15000  -13089.302     -13089.302     -13248.312     -13248.312      307.61582      307.61582      67314.723      67314.723     -57.240535     -57.240535    
Loop time of 75.7653 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.140 ns/day, 21.046 hours/ns, 13.199 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.588     | 75.588     | 75.588     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024884   | 0.024884   | 0.024884   |   0.0 |  0.03
Output  | 7.8247e-05 | 7.8247e-05 | 7.8247e-05 |   0.0 |  0.00
Modify  | 0.13726    | 0.13726    | 0.13726    |   0.0 |  0.18
Other   |            | 0.01485    |            |       |  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:       323438 ave      323438 max      323438 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323438
Ave neighs/atom = 80.8595
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.677504115076, Press = -4.55687588116821
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     15000  -13089.302     -13089.302     -13248.312     -13248.312      307.61582      307.61582      67314.723      67314.723     -57.240535     -57.240535    
     16000  -13083.641     -13083.641     -13245.343     -13245.343      312.82342      312.82342      67440.234      67440.234     -1314.9349     -1314.9349    
Loop time of 73.95 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.168 ns/day, 20.542 hours/ns, 13.523 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.774     | 73.774     | 73.774     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024956   | 0.024956   | 0.024956   |   0.0 |  0.03
Output  | 8.1894e-05 | 8.1894e-05 | 8.1894e-05 |   0.0 |  0.00
Modify  | 0.13643    | 0.13643    | 0.13643    |   0.0 |  0.18
Other   |            | 0.01493    |            |       |  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:       323380 ave      323380 max      323380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323380
Ave neighs/atom = 80.845
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.674390475053, Press = -0.637246421439278
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     16000  -13083.641     -13083.641     -13245.343     -13245.343      312.82342      312.82342      67440.234      67440.234     -1314.9349     -1314.9349    
     17000  -13087.306     -13087.306     -13247.974     -13247.974      310.82302      310.82302      67317.089      67317.089     -46.479424     -46.479424    
Loop time of 73.6451 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.173 ns/day, 20.457 hours/ns, 13.579 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.472     | 73.472     | 73.472     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.024611   | 0.024611   | 0.024611   |   0.0 |  0.03
Output  | 5.7588e-05 | 5.7588e-05 | 5.7588e-05 |   0.0 |  0.00
Modify  | 0.13375    | 0.13375    | 0.13375    |   0.0 |  0.18
Other   |            | 0.01471    |            |       |  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:       322876 ave      322876 max      322876 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 322876
Ave neighs/atom = 80.719
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.784434207572, Press = 1.98217956598876
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     17000  -13087.306     -13087.306     -13247.974     -13247.974      310.82302      310.82302      67317.089      67317.089     -46.479424     -46.479424    
     18000  -13079.433     -13079.433     -13243.963     -13243.963      318.29352      318.29352      67309.469      67309.469      286.93431      286.93431    
Loop time of 73.6046 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.174 ns/day, 20.446 hours/ns, 13.586 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.439     | 73.439     | 73.439     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023114   | 0.023114   | 0.023114   |   0.0 |  0.03
Output  | 6.0574e-05 | 6.0574e-05 | 6.0574e-05 |   0.0 |  0.00
Modify  | 0.12937    | 0.12937    | 0.12937    |   0.0 |  0.18
Other   |            | 0.01267    |            |       |  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:       323326 ave      323326 max      323326 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323326
Ave neighs/atom = 80.8315
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.930372387231, Press = -0.227964702573422
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     18000  -13079.433     -13079.433     -13243.963     -13243.963      318.29352      318.29352      67309.469      67309.469      286.93431      286.93431    
     19000  -13085.26      -13085.26      -13251.211     -13251.211      321.04331      321.04331      67306.134      67306.134     -17.602524     -17.602524    
Loop time of 73.5563 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.175 ns/day, 20.432 hours/ns, 13.595 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.397     | 73.397     | 73.397     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02267    | 0.02267    | 0.02267    |   0.0 |  0.03
Output  | 6.8007e-05 | 6.8007e-05 | 6.8007e-05 |   0.0 |  0.00
Modify  | 0.12552    | 0.12552    | 0.12552    |   0.0 |  0.17
Other   |            | 0.0114     |            |       |  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:       323330 ave      323330 max      323330 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323330
Ave neighs/atom = 80.8325
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.983970832725, Press = -0.460867943939639
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     19000  -13085.26      -13085.26      -13251.211     -13251.211      321.04331      321.04331      67306.134      67306.134     -17.602524     -17.602524    
     20000  -13083.706     -13083.706     -13249.297     -13249.297      320.34626      320.34626      67351.223      67351.223     -462.72619     -462.72619    
Loop time of 73.3242 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.178 ns/day, 20.368 hours/ns, 13.638 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.166     | 73.166     | 73.166     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022185   | 0.022185   | 0.022185   |   0.0 |  0.03
Output  | 7.3128e-05 | 7.3128e-05 | 7.3128e-05 |   0.0 |  0.00
Modify  | 0.12467    | 0.12467    | 0.12467    |   0.0 |  0.17
Other   |            | 0.01124    |            |       |  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:       323272 ave      323272 max      323272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323272
Ave neighs/atom = 80.818
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.084256736412, Press = -1.11496995442768
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     20000  -13083.706     -13083.706     -13249.297     -13249.297      320.34626      320.34626      67351.223      67351.223     -462.72619     -462.72619    
     21000  -13081.235     -13081.235     -13245.143     -13245.143      317.09072      317.09072      67402.402      67402.402     -870.15576     -870.15576    
Loop time of 73.4889 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.176 ns/day, 20.414 hours/ns, 13.607 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.33      | 73.33      | 73.33      |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022421   | 0.022421   | 0.022421   |   0.0 |  0.03
Output  | 8.4018e-05 | 8.4018e-05 | 8.4018e-05 |   0.0 |  0.00
Modify  | 0.12531    | 0.12531    | 0.12531    |   0.0 |  0.17
Other   |            | 0.01148    |            |       |  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:       323210 ave      323210 max      323210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323210
Ave neighs/atom = 80.8025
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.150832421513, Press = 2.00478767262134
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     21000  -13081.235     -13081.235     -13245.143     -13245.143      317.09072      317.09072      67402.402      67402.402     -870.15576     -870.15576    
     22000  -13081.856     -13081.856     -13244.773     -13244.773      315.17463      315.17463      67240.09       67240.09       1043.4856      1043.4856    
Loop time of 73.554 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.175 ns/day, 20.432 hours/ns, 13.595 timesteps/s
99.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.392     | 73.392     | 73.392     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022641   | 0.022641   | 0.022641   |   0.0 |  0.03
Output  | 7.2356e-05 | 7.2356e-05 | 7.2356e-05 |   0.0 |  0.00
Modify  | 0.12776    | 0.12776    | 0.12776    |   0.0 |  0.17
Other   |            | 0.01187    |            |       |  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:       323102 ave      323102 max      323102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323102
Ave neighs/atom = 80.7755
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.205873035923, Press = 1.85100466593842
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     22000  -13081.856     -13081.856     -13244.773     -13244.773      315.17463      315.17463      67240.09       67240.09       1043.4856      1043.4856    
     23000  -13089.584     -13089.584     -13247.307     -13247.307      305.12637      305.12637      67247.717      67247.717      726.66654      726.66654    
Loop time of 73.4763 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.176 ns/day, 20.410 hours/ns, 13.610 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.306     | 73.306     | 73.306     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.023904   | 0.023904   | 0.023904   |   0.0 |  0.03
Output  | 7.4861e-05 | 7.4861e-05 | 7.4861e-05 |   0.0 |  0.00
Modify  | 0.13282    | 0.13282    | 0.13282    |   0.0 |  0.18
Other   |            | 0.01369    |            |       |  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:       323452 ave      323452 max      323452 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323452
Ave neighs/atom = 80.863
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.174373045367, Press = -0.915070172118181
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     23000  -13089.584     -13089.584     -13247.307     -13247.307      305.12637      305.12637      67247.717      67247.717      726.66654      726.66654    
     24000  -13083.514     -13083.514     -13247.124     -13247.124      316.51581      316.51581      67336.008      67336.008     -174.07437     -174.07437    
Loop time of 73.5663 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.174 ns/day, 20.435 hours/ns, 13.593 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.406     | 73.406     | 73.406     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.02284    | 0.02284    | 0.02284    |   0.0 |  0.03
Output  | 7.3167e-05 | 7.3167e-05 | 7.3167e-05 |   0.0 |  0.00
Modify  | 0.12615    | 0.12615    | 0.12615    |   0.0 |  0.17
Other   |            | 0.01134    |            |       |  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:       323462 ave      323462 max      323462 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323462
Ave neighs/atom = 80.8655
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.0712818517, Press = -0.89426500380793
next a
jump SELF top
variable a loop 2000
run 1000
Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 7
  ghost atom cutoff = 7
  binsize = 3.5, bins = 12 12 12
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes
   Step         TotEng     v_etotal_metal     PotEng       v_pe_metal        Temp        v_T_metal        Volume       v_V_metal        Press        v_P_metal   
     24000  -13083.514     -13083.514     -13247.124     -13247.124      316.51581      316.51581      67336.008      67336.008     -174.07437     -174.07437    
     25000  -13089.984     -13089.984     -13250.475     -13250.475      310.48207      310.48207      67344.452      67344.452     -506.69209     -506.69209    
Loop time of 73.613 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.174 ns/day, 20.448 hours/ns, 13.585 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 73.453     | 73.453     | 73.453     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.022802   | 0.022802   | 0.022802   |   0.0 |  0.03
Output  | 7.3828e-05 | 7.3828e-05 | 7.3828e-05 |   0.0 |  0.00
Modify  | 0.12536    | 0.12536    | 0.12536    |   0.0 |  0.17
Other   |            | 0.01155    |            |       |  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:       323164 ave      323164 max      323164 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 323164
Ave neighs/atom = 80.791
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
67317.0942889697

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0