# 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 4.94974747300148*${_u_distance}
variable latticeconst_converted equal 4.94974747300148*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.94974747300148
Lattice spacing in x,y,z = 4.9497475 4.9497475 4.9497475
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (49.497475 49.497475 49.497475)
  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 (49.497475 49.497475 49.497475)
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 207.2*${_u_mass}
variable mass_converted equal 207.2*1

kim_interactions Pb

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

kim interactions Pb
#=== BEGIN kim interactions ==================================
pair_style kim MEAM_LAMMPS_KimLee_2017_MgPb__MO_325675357262_002
pair_coeff * * Pb
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 121268.813318623    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.813318623/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.813318623/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 121268.813318623/(1*1*${_u_distance})
variable      V0_metal equal 121268.813318623/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 121268.813318623*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 121268.813318623 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_325675357262_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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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  -8008.4674     -8008.4674     -8160          -8160           293.15         293.15         121268.81      121268.81      1334.6774      1334.6774    
      1000  -7834.2109     -7834.2109     -7995.9777     -7995.9777      312.94893      312.94893      124266.03      124266.03      486.15973      486.15973    
Loop time of 60.0425 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.439 ns/day, 16.678 hours/ns, 16.655 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    | 59.856     | 59.856     | 59.856     |   0.0 | 99.69
Neigh   | 0.033646   | 0.033646   | 0.033646   |   0.0 |  0.06
Comm    | 0.022578   | 0.022578   | 0.022578   |   0.0 |  0.04
Output  | 0.00015919 | 0.00015919 | 0.00015919 |   0.0 |  0.00
Modify  | 0.11935    | 0.11935    | 0.11935    |   0.0 |  0.20
Other   |            | 0.01081    |            |       |  0.02

Nlocal:           4000 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           5835 ave        5835 max        5835 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:       281048 ave      281048 max      281048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281048
Ave neighs/atom = 70.262
Neighbor list builds = 3
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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  -7834.2109     -7834.2109     -7995.9777     -7995.9777      312.94893      312.94893      124266.03      124266.03      486.15973      486.15973    
      2000  -7847.4057     -7847.4057     -7999.0762     -7999.0762      293.41676      293.41676      124430.95      124430.95     -272.61391     -272.61391    
Loop time of 60.1289 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.437 ns/day, 16.702 hours/ns, 16.631 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.945     | 59.945     | 59.945     |   0.0 | 99.69
Neigh   | 0.033665   | 0.033665   | 0.033665   |   0.0 |  0.06
Comm    | 0.022111   | 0.022111   | 0.022111   |   0.0 |  0.04
Output  | 6.1526e-05 | 6.1526e-05 | 6.1526e-05 |   0.0 |  0.00
Modify  | 0.11821    | 0.11821    | 0.11821    |   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:       282552 ave      282552 max      282552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282552
Ave neighs/atom = 70.638
Neighbor list builds = 3
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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  -7847.4057     -7847.4057     -7999.0762     -7999.0762      293.41676      293.41676      124430.95      124430.95     -272.61391     -272.61391    
      3000  -7842.0605     -7842.0605     -7994.7237     -7994.7237      295.33734      295.33734      124462.13      124462.13     -43.842641     -43.842641    
Loop time of 60.2356 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.434 ns/day, 16.732 hours/ns, 16.601 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.051     | 60.051     | 60.051     |   0.0 | 99.69
Neigh   | 0.033707   | 0.033707   | 0.033707   |   0.0 |  0.06
Comm    | 0.022223   | 0.022223   | 0.022223   |   0.0 |  0.04
Output  | 5.9632e-05 | 5.9632e-05 | 5.9632e-05 |   0.0 |  0.00
Modify  | 0.11832    | 0.11832    | 0.11832    |   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:           5836 ave        5836 max        5836 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:       281986 ave      281986 max      281986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281986
Ave neighs/atom = 70.4965
Neighbor list builds = 3
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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  -7842.0605     -7842.0605     -7994.7237     -7994.7237      295.33734      295.33734      124462.13      124462.13     -43.842641     -43.842641    
      4000  -7849.587      -7849.587      -7998.0781     -7998.0781      287.26617      287.26617      124429.88      124429.88     -170.41178     -170.41178    
Loop time of 60.3727 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.431 ns/day, 16.770 hours/ns, 16.564 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.188     | 60.188     | 60.188     |   0.0 | 99.69
Neigh   | 0.033695   | 0.033695   | 0.033695   |   0.0 |  0.06
Comm    | 0.022262   | 0.022262   | 0.022262   |   0.0 |  0.04
Output  | 5.9822e-05 | 5.9822e-05 | 5.9822e-05 |   0.0 |  0.00
Modify  | 0.11822    | 0.11822    | 0.11822    |   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:       282672 ave      282672 max      282672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282672
Ave neighs/atom = 70.668
Neighbor list builds = 3
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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  -7849.587      -7849.587      -7998.0781     -7998.0781      287.26617      287.26617      124429.88      124429.88     -170.41178     -170.41178    
      5000  -7843.1528     -7843.1528     -7998.9826     -7998.9826      301.46333      301.46333      124416.19      124416.19     -111.11053     -111.11053    
Loop time of 60.1194 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.437 ns/day, 16.700 hours/ns, 16.634 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.934     | 59.934     | 59.934     |   0.0 | 99.69
Neigh   | 0.033757   | 0.033757   | 0.033757   |   0.0 |  0.06
Comm    | 0.022234   | 0.022234   | 0.022234   |   0.0 |  0.04
Output  | 4.1928e-05 | 4.1928e-05 | 4.1928e-05 |   0.0 |  0.00
Modify  | 0.11866    | 0.11866    | 0.11866    |   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:           5840 ave        5840 max        5840 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:       281832 ave      281832 max      281832 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281832
Ave neighs/atom = 70.458
Neighbor list builds = 3
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 = 300.699468964984, Press = 72.8617343701697
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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  -7843.1528     -7843.1528     -7998.9826     -7998.9826      301.46333      301.46333      124416.19      124416.19     -111.11053     -111.11053    
      6000  -7853.5522     -7853.5522     -8004.4609     -8004.4609      291.94319      291.94319      124334.85      124334.85     -225.83003     -225.83003    
Loop time of 60.4608 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.429 ns/day, 16.795 hours/ns, 16.540 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.272     | 60.272     | 60.272     |   0.0 | 99.69
Neigh   | 0.033758   | 0.033758   | 0.033758   |   0.0 |  0.06
Comm    | 0.022293   | 0.022293   | 0.022293   |   0.0 |  0.04
Output  | 5.4853e-05 | 5.4853e-05 | 5.4853e-05 |   0.0 |  0.00
Modify  | 0.12257    | 0.12257    | 0.12257    |   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:           5840 ave        5840 max        5840 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 = 3
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 = 293.872341138422, Press = -1.61603631550193
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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  -7853.5522     -7853.5522     -8004.4609     -8004.4609      291.94319      291.94319      124334.85      124334.85     -225.83003     -225.83003    
      7000  -7851.0608     -7851.0608     -8002.4238     -8002.4238      292.82211      292.82211      124270.83      124270.83      121.84823      121.84823    
Loop time of 60.2613 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.434 ns/day, 16.739 hours/ns, 16.594 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.072     | 60.072     | 60.072     |   0.0 | 99.69
Neigh   | 0.033748   | 0.033748   | 0.033748   |   0.0 |  0.06
Comm    | 0.022151   | 0.022151   | 0.022151   |   0.0 |  0.04
Output  | 4.6698e-05 | 4.6698e-05 | 4.6698e-05 |   0.0 |  0.00
Modify  | 0.12249    | 0.12249    | 0.12249    |   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:           5836 ave        5836 max        5836 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:       282390 ave      282390 max      282390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282390
Ave neighs/atom = 70.5975
Neighbor list builds = 3
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 = 293.339432730336, Press = -2.13528238084252
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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  -7851.0608     -7851.0608     -8002.4238     -8002.4238      292.82211      292.82211      124270.83      124270.83      121.84823      121.84823    
      8000  -7850.3042     -7850.3042     -8001.8516     -8001.8516      293.17889      293.17889      124331.95      124331.95     -52.199053     -52.199053    
Loop time of 60.1917 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.435 ns/day, 16.720 hours/ns, 16.614 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.003     | 60.003     | 60.003     |   0.0 | 99.69
Neigh   | 0.033709   | 0.033709   | 0.033709   |   0.0 |  0.06
Comm    | 0.022224   | 0.022224   | 0.022224   |   0.0 |  0.04
Output  | 4.9844e-05 | 4.9844e-05 | 4.9844e-05 |   0.0 |  0.00
Modify  | 0.12253    | 0.12253    | 0.12253    |   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:           5834 ave        5834 max        5834 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:       282704 ave      282704 max      282704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282704
Ave neighs/atom = 70.676
Neighbor list builds = 3
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 = 293.313105477408, Press = 4.70058764829627
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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  -7850.3042     -7850.3042     -8001.8516     -8001.8516      293.17889      293.17889      124331.95      124331.95     -52.199053     -52.199053    
      9000  -7853.3873     -7853.3873     -8003.1638     -8003.1638      289.75265      289.75265      124289.43      124289.43      18.621125      18.621125    
Loop time of 60.4345 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.430 ns/day, 16.787 hours/ns, 16.547 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.246     | 60.246     | 60.246     |   0.0 | 99.69
Neigh   | 0.033644   | 0.033644   | 0.033644   |   0.0 |  0.06
Comm    | 0.022355   | 0.022355   | 0.022355   |   0.0 |  0.04
Output  | 4.6527e-05 | 4.6527e-05 | 4.6527e-05 |   0.0 |  0.00
Modify  | 0.12251    | 0.12251    | 0.12251    |   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:           5839 ave        5839 max        5839 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:       282518 ave      282518 max      282518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282518
Ave neighs/atom = 70.6295
Neighbor list builds = 3
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 = 293.222555440975, Press = 2.67995510431534
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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  -7853.3873     -7853.3873     -8003.1638     -8003.1638      289.75265      289.75265      124289.43      124289.43      18.621125      18.621125    
     10000  -7848.5634     -7848.5634     -8000.5827     -8000.5827      294.09159      294.09159      124332.38      124332.38      12.231141      12.231141    
Loop time of 60.2593 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.434 ns/day, 16.739 hours/ns, 16.595 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.071     | 60.071     | 60.071     |   0.0 | 99.69
Neigh   | 0.033731   | 0.033731   | 0.033731   |   0.0 |  0.06
Comm    | 0.022245   | 0.022245   | 0.022245   |   0.0 |  0.04
Output  | 4.3262e-05 | 4.3262e-05 | 4.3262e-05 |   0.0 |  0.00
Modify  | 0.12239    | 0.12239    | 0.12239    |   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:           5837 ave        5837 max        5837 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:       281328 ave      281328 max      281328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281328
Ave neighs/atom = 70.332
Neighbor list builds = 3
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 = 293.055718561272, Press = 3.77695441616167
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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  -7848.5634     -7848.5634     -8000.5827     -8000.5827      294.09159      294.09159      124332.38      124332.38      12.231141      12.231141    
     11000  -7855.0483     -7855.0483     -8003.4837     -8003.4837      287.1583       287.1583       124516.89      124516.89     -876.94622     -876.94622    
Loop time of 60.4464 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.429 ns/day, 16.791 hours/ns, 16.544 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.258     | 60.258     | 60.258     |   0.0 | 99.69
Neigh   | 0.033639   | 0.033639   | 0.033639   |   0.0 |  0.06
Comm    | 0.022355   | 0.022355   | 0.022355   |   0.0 |  0.04
Output  | 4.4283e-05 | 4.4283e-05 | 4.4283e-05 |   0.0 |  0.00
Modify  | 0.12242    | 0.12242    | 0.12242    |   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:       281852 ave      281852 max      281852 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281852
Ave neighs/atom = 70.463
Neighbor list builds = 3
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 = 293.033154497244, Press = 1.49145975511168
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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  -7855.0483     -7855.0483     -8003.4837     -8003.4837      287.1583       287.1583       124516.89      124516.89     -876.94622     -876.94622    
     12000  -7848.1463     -7848.1463     -7998.8444     -7998.8444      291.53558      291.53558      124364.33      124364.33      14.386155      14.386155    
Loop time of 60.2668 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.434 ns/day, 16.741 hours/ns, 16.593 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.067     | 60.067     | 60.067     |   0.0 | 99.67
Neigh   | 0.045026   | 0.045026   | 0.045026   |   0.0 |  0.07
Comm    | 0.022366   | 0.022366   | 0.022366   |   0.0 |  0.04
Output  | 5.1347e-05 | 5.1347e-05 | 5.1347e-05 |   0.0 |  0.00
Modify  | 0.12245    | 0.12245    | 0.12245    |   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:       282130 ave      282130 max      282130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282130
Ave neighs/atom = 70.5325
Neighbor list builds = 4
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 = 292.95679931087, Press = -1.07652167829067
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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  -7848.1463     -7848.1463     -7998.8444     -7998.8444      291.53558      291.53558      124364.33      124364.33      14.386155      14.386155    
     13000  -7851.4487     -7851.4487     -8001.7026     -8001.7026      290.67632      290.67632      124213.39      124213.39      402.55972      402.55972    
Loop time of 60.2597 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.434 ns/day, 16.739 hours/ns, 16.595 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.071     | 60.071     | 60.071     |   0.0 | 99.69
Neigh   | 0.033804   | 0.033804   | 0.033804   |   0.0 |  0.06
Comm    | 0.022355   | 0.022355   | 0.022355   |   0.0 |  0.04
Output  | 5.9942e-05 | 5.9942e-05 | 5.9942e-05 |   0.0 |  0.00
Modify  | 0.12251    | 0.12251    | 0.12251    |   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:           5837 ave        5837 max        5837 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:       281732 ave      281732 max      281732 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281732
Ave neighs/atom = 70.433
Neighbor list builds = 3
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 = 293.034925540279, Press = 1.31523167051771
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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  -7851.4487     -7851.4487     -8001.7026     -8001.7026      290.67632      290.67632      124213.39      124213.39      402.55972      402.55972    
     14000  -7847.4174     -7847.4174     -8000.7389     -8000.7389      296.61086      296.61086      124470.79      124470.79     -456.19616     -456.19616    
Loop time of 60.4544 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.429 ns/day, 16.793 hours/ns, 16.541 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.266     | 60.266     | 60.266     |   0.0 | 99.69
Neigh   | 0.03368    | 0.03368    | 0.03368    |   0.0 |  0.06
Comm    | 0.022326   | 0.022326   | 0.022326   |   0.0 |  0.04
Output  | 8.1403e-05 | 8.1403e-05 | 8.1403e-05 |   0.0 |  0.00
Modify  | 0.12239    | 0.12239    | 0.12239    |   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:           5836 ave        5836 max        5836 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:       282036 ave      282036 max      282036 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282036
Ave neighs/atom = 70.509
Neighbor list builds = 3
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 = 292.925019240569, Press = 0.849007634531403
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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  -7847.4174     -7847.4174     -8000.7389     -8000.7389      296.61086      296.61086      124470.79      124470.79     -456.19616     -456.19616    
     15000  -7849.9025     -7849.9025     -8001.3655     -8001.3655      293.01529      293.01529      124315.61      124315.61      20.267048      20.267048    
Loop time of 60.465 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.429 ns/day, 16.796 hours/ns, 16.538 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.265     | 60.265     | 60.265     |   0.0 | 99.67
Neigh   | 0.044987   | 0.044987   | 0.044987   |   0.0 |  0.07
Comm    | 0.022395   | 0.022395   | 0.022395   |   0.0 |  0.04
Output  | 4.6026e-05 | 4.6026e-05 | 4.6026e-05 |   0.0 |  0.00
Modify  | 0.12245    | 0.12245    | 0.12245    |   0.0 |  0.20
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:       281790 ave      281790 max      281790 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281790
Ave neighs/atom = 70.4475
Neighbor list builds = 4
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 = 292.982750767312, Press = -1.1095185951702
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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  -7849.9025     -7849.9025     -8001.3655     -8001.3655      293.01529      293.01529      124315.61      124315.61      20.267048      20.267048    
     16000  -7844.9406     -7844.9406     -8000.4679     -8000.4679      300.87815      300.87815      124224.3       124224.3       458.37194      458.37194    
Loop time of 60.3283 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.432 ns/day, 16.758 hours/ns, 16.576 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.128     | 60.128     | 60.128     |   0.0 | 99.67
Neigh   | 0.044932   | 0.044932   | 0.044932   |   0.0 |  0.07
Comm    | 0.022326   | 0.022326   | 0.022326   |   0.0 |  0.04
Output  | 4.3752e-05 | 4.3752e-05 | 4.3752e-05 |   0.0 |  0.00
Modify  | 0.1224     | 0.1224     | 0.1224     |   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:           5833 ave        5833 max        5833 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:       282592 ave      282592 max      282592 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282592
Ave neighs/atom = 70.648
Neighbor list builds = 4
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 = 293.035166039795, Press = 0.645586944048605
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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  -7844.9406     -7844.9406     -8000.4679     -8000.4679      300.87815      300.87815      124224.3       124224.3       458.37194      458.37194    
     17000  -7856.2211     -7856.2211     -8003.5073     -8003.5073      284.93508      284.93508      124247.73      124247.73      108.17382      108.17382    
Loop time of 60.4915 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.428 ns/day, 16.803 hours/ns, 16.531 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.303     | 60.303     | 60.303     |   0.0 | 99.69
Neigh   | 0.033785   | 0.033785   | 0.033785   |   0.0 |  0.06
Comm    | 0.022182   | 0.022182   | 0.022182   |   0.0 |  0.04
Output  | 4.269e-05  | 4.269e-05  | 4.269e-05  |   0.0 |  0.00
Modify  | 0.1225     | 0.1225     | 0.1225     |   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:       283240 ave      283240 max      283240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283240
Ave neighs/atom = 70.81
Neighbor list builds = 3
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 = 292.951406793893, Press = 1.59095391550486
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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  -7856.2211     -7856.2211     -8003.5073     -8003.5073      284.93508      284.93508      124247.73      124247.73      108.17382      108.17382    
     18000  -7850.5558     -7850.5558     -8000.6517     -8000.6517      290.37083      290.37083      124459.98      124459.98     -431.70401     -431.70401    
Loop time of 60.185 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.436 ns/day, 16.718 hours/ns, 16.615 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.996     | 59.996     | 59.996     |   0.0 | 99.69
Neigh   | 0.033772   | 0.033772   | 0.033772   |   0.0 |  0.06
Comm    | 0.022208   | 0.022208   | 0.022208   |   0.0 |  0.04
Output  | 4.6046e-05 | 4.6046e-05 | 4.6046e-05 |   0.0 |  0.00
Modify  | 0.12233    | 0.12233    | 0.12233    |   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:       282014 ave      282014 max      282014 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282014
Ave neighs/atom = 70.5035
Neighbor list builds = 3
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 = 292.953199011922, Press = 1.31076242109163
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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  -7850.5558     -7850.5558     -8000.6517     -8000.6517      290.37083      290.37083      124459.98      124459.98     -431.70401     -431.70401    
     19000  -7853.2288     -7853.2288     -8003.8825     -8003.8825      291.44983      291.44983      124306.98      124306.98     -67.446388     -67.446388    
Loop time of 60.3169 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.432 ns/day, 16.755 hours/ns, 16.579 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.128     | 60.128     | 60.128     |   0.0 | 99.69
Neigh   | 0.033587   | 0.033587   | 0.033587   |   0.0 |  0.06
Comm    | 0.022169   | 0.022169   | 0.022169   |   0.0 |  0.04
Output  | 4.284e-05  | 4.284e-05  | 4.284e-05  |   0.0 |  0.00
Modify  | 0.12224    | 0.12224    | 0.12224    |   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:       283030 ave      283030 max      283030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 283030
Ave neighs/atom = 70.7575
Neighbor list builds = 3
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 = 292.937235462235, Press = -0.395260967339555
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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  -7853.2288     -7853.2288     -8003.8825     -8003.8825      291.44983      291.44983      124306.98      124306.98     -67.446388     -67.446388    
     20000  -7844.7996     -7844.7996     -7999.4726     -7999.4726      299.2254       299.2254       124313         124313         220.9829       220.9829     
Loop time of 60.5007 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.428 ns/day, 16.806 hours/ns, 16.529 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.312     | 60.312     | 60.312     |   0.0 | 99.69
Neigh   | 0.033751   | 0.033751   | 0.033751   |   0.0 |  0.06
Comm    | 0.02223    | 0.02223    | 0.02223    |   0.0 |  0.04
Output  | 4.4594e-05 | 4.4594e-05 | 4.4594e-05 |   0.0 |  0.00
Modify  | 0.12246    | 0.12246    | 0.12246    |   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:           5839 ave        5839 max        5839 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:       282136 ave      282136 max      282136 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282136
Ave neighs/atom = 70.534
Neighbor list builds = 3
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 = 292.97600491547, Press = 0.279337129111494
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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  -7844.7996     -7844.7996     -7999.4726     -7999.4726      299.2254       299.2254       124313         124313         220.9829       220.9829     
     21000  -7852.4202     -7852.4202     -8002.2663     -8002.2663      289.88741      289.88741      124277.57      124277.57      105.00779      105.00779    
Loop time of 60.1581 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.436 ns/day, 16.711 hours/ns, 16.623 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 59.969     | 59.969     | 59.969     |   0.0 | 99.69
Neigh   | 0.033593   | 0.033593   | 0.033593   |   0.0 |  0.06
Comm    | 0.022286   | 0.022286   | 0.022286   |   0.0 |  0.04
Output  | 4.4393e-05 | 4.4393e-05 | 4.4393e-05 |   0.0 |  0.00
Modify  | 0.12236    | 0.12236    | 0.12236    |   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:           5840 ave        5840 max        5840 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:       281846 ave      281846 max      281846 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281846
Ave neighs/atom = 70.4615
Neighbor list builds = 3
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 = 293.057640869365, Press = 1.06871090803112
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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  -7852.4202     -7852.4202     -8002.2663     -8002.2663      289.88741      289.88741      124277.57      124277.57      105.00779      105.00779    
     22000  -7853.4763     -7853.4763     -8001.3572     -8001.3572      286.08572      286.08572      124482.05      124482.05     -574.60677     -574.60677    
Loop time of 60.3471 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.432 ns/day, 16.763 hours/ns, 16.571 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.158     | 60.158     | 60.158     |   0.0 | 99.69
Neigh   | 0.03371    | 0.03371    | 0.03371    |   0.0 |  0.06
Comm    | 0.022285   | 0.022285   | 0.022285   |   0.0 |  0.04
Output  | 4.2219e-05 | 4.2219e-05 | 4.2219e-05 |   0.0 |  0.00
Modify  | 0.12238    | 0.12238    | 0.12238    |   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:       282860 ave      282860 max      282860 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282860
Ave neighs/atom = 70.715
Neighbor list builds = 3
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 = 293.06601603064, Press = 0.252987122138519
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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  -7853.4763     -7853.4763     -8001.3572     -8001.3572      286.08572      286.08572      124482.05      124482.05     -574.60677     -574.60677    
     23000  -7845.5878     -7845.5878     -7996.1399     -7996.1399      291.25325      291.25325      124520.36      124520.36     -345.296       -345.296      
Loop time of 60.4974 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.428 ns/day, 16.805 hours/ns, 16.530 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.309     | 60.309     | 60.309     |   0.0 | 99.69
Neigh   | 0.0338     | 0.0338     | 0.0338     |   0.0 |  0.06
Comm    | 0.022223   | 0.022223   | 0.022223   |   0.0 |  0.04
Output  | 5.0735e-05 | 5.0735e-05 | 5.0735e-05 |   0.0 |  0.00
Modify  | 0.1223     | 0.1223     | 0.1223     |   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:           5837 ave        5837 max        5837 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:       281986 ave      281986 max      281986 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 281986
Ave neighs/atom = 70.4965
Neighbor list builds = 3
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 = 293.092598608089, Press = -1.17863688298688
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 = 8
  ghost atom cutoff = 8
  binsize = 4, bins = 13 13 13
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8
      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  -7845.5878     -7845.5878     -7996.1399     -7996.1399      291.25325      291.25325      124520.36      124520.36     -345.296       -345.296      
     24000  -7848.4531     -7848.4531     -7999.92       -7999.92        293.023        293.023        124220.02      124220.02      495.24595      495.24595    
Loop time of 60.355 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.432 ns/day, 16.765 hours/ns, 16.569 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 60.166     | 60.166     | 60.166     |   0.0 | 99.69
Neigh   | 0.033683   | 0.033683   | 0.033683   |   0.0 |  0.06
Comm    | 0.022362   | 0.022362   | 0.022362   |   0.0 |  0.04
Output  | 4.5155e-05 | 4.5155e-05 | 4.5155e-05 |   0.0 |  0.00
Modify  | 0.12222    | 0.12222    | 0.12222    |   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:       282334 ave      282334 max      282334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 282334
Ave neighs/atom = 70.5835
Neighbor list builds = 3
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
124314.960118864

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0