# 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 4.0415970236062995*${_u_distance}
variable latticeconst_converted equal 4.0415970236062995*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0415970236063
Lattice spacing in x,y,z = 4.0415970 4.0415970 4.0415970
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.415970 40.415970 40.415970)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.415970 40.415970 40.415970)
  create_atoms CPU = 0.001 seconds

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

kim_interactions Al

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

kim interactions Al
#=== BEGIN kim interactions ==================================
pair_style kim Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000
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 66017.4928574219    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66017.4928574219/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66017.4928574219/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66017.4928574219/(1*1*${_u_distance})
variable      V0_metal equal 66017.4928574219/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66017.4928574219*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66017.4928574219 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_992900971352_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.525 | 4.525 | 4.525 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13317.284   -13317.284   -13479.155   -13479.155       313.15       313.15    66017.493    66017.493    2618.9622    2618.9622 
    1000   -13129.386   -13129.386   -13305.022   -13305.022    339.77957    339.77957    68321.927    68321.927   -1228.1999   -1228.1999 
Loop time of 261.796 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.330 ns/day, 72.721 hours/ns, 3.820 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 261.39     | 261.39     | 261.39     |   0.0 | 99.85
Neigh   | 0.032467   | 0.032467   | 0.032467   |   0.0 |  0.01
Comm    | 0.037336   | 0.037336   | 0.037336   |   0.0 |  0.01
Output  | 0.00027787 | 0.00027787 | 0.00027787 |   0.0 |  0.00
Modify  | 0.29335    | 0.29335    | 0.29335    |   0.0 |  0.11
Other   |            | 0.04038    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4127.00 ave        4127 max        4127 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215404.0 ave      215404 max      215404 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215404
Ave neighs/atom = 53.851000
Neighbor list builds = 1
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -13129.386   -13129.386   -13305.022   -13305.022    339.77957    339.77957    68321.927    68321.927   -1228.1999   -1228.1999 
    2000   -13153.121   -13153.121   -13309.423   -13309.423    302.37702    302.37702    68165.352    68165.352    407.01004    407.01004 
Loop time of 261.484 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.330 ns/day, 72.635 hours/ns, 3.824 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 261.11     | 261.11     | 261.11     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037894   | 0.037894   | 0.037894   |   0.0 |  0.01
Output  | 0.00013212 | 0.00013212 | 0.00013212 |   0.0 |  0.00
Modify  | 0.29302    | 0.29302    | 0.29302    |   0.0 |  0.11
Other   |            | 0.04004    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4124.00 ave        4124 max        4124 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215334.0 ave      215334 max      215334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215334
Ave neighs/atom = 53.833500
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -13153.121   -13153.121   -13309.423   -13309.423    302.37702    302.37702    68165.352    68165.352    407.01004    407.01004 
    3000   -13138.495   -13138.495    -13304.16    -13304.16    320.49135    320.49135     68269.81     68269.81   -510.01827   -510.01827 
Loop time of 261.552 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.330 ns/day, 72.653 hours/ns, 3.823 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 261.18     | 261.18     | 261.18     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037809   | 0.037809   | 0.037809   |   0.0 |  0.01
Output  | 0.00011896 | 0.00011896 | 0.00011896 |   0.0 |  0.00
Modify  | 0.28998    | 0.28998    | 0.28998    |   0.0 |  0.11
Other   |            | 0.03957    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4175.00 ave        4175 max        4175 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215384.0 ave      215384 max      215384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215384
Ave neighs/atom = 53.846000
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -13138.495   -13138.495    -13304.16    -13304.16    320.49135    320.49135     68269.81     68269.81   -510.01827   -510.01827 
    4000   -13148.041   -13148.041   -13306.033   -13306.033    305.64465    305.64465    68139.969    68139.969      996.925      996.925 
Loop time of 261.89 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.330 ns/day, 72.747 hours/ns, 3.818 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 261.52     | 261.52     | 261.52     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037381   | 0.037381   | 0.037381   |   0.0 |  0.01
Output  | 0.0001172  | 0.0001172  | 0.0001172  |   0.0 |  0.00
Modify  | 0.29079    | 0.29079    | 0.29079    |   0.0 |  0.11
Other   |            | 0.03971    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4135.00 ave        4135 max        4135 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215290.0 ave      215290 max      215290 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215290
Ave neighs/atom = 53.822500
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
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -13148.041   -13148.041   -13306.033   -13306.033    305.64465    305.64465    68139.969    68139.969      996.925      996.925 
    5000   -13143.008   -13143.008   -13304.053   -13304.053    311.55203    311.55203    68263.488    68263.488   -600.30539   -600.30539 
Loop time of 261.005 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.331 ns/day, 72.501 hours/ns, 3.831 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 260.64     | 260.64     | 260.64     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037676   | 0.037676   | 0.037676   |   0.0 |  0.01
Output  | 8.7785e-05 | 8.7785e-05 | 8.7785e-05 |   0.0 |  0.00
Modify  | 0.29179    | 0.29179    | 0.29179    |   0.0 |  0.11
Other   |            | 0.04062    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4123.00 ave        4123 max        4123 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215352.0 ave      215352 max      215352 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215352
Ave neighs/atom = 53.838000
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 = 315.198575781205, Press = 483.140320378278
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -13143.008   -13143.008   -13304.053   -13304.053    311.55203    311.55203    68263.488    68263.488   -600.30539   -600.30539 
    6000   -13144.713   -13144.713   -13306.893   -13306.893    313.74737    313.74737    68155.879    68155.879    878.98791    878.98791 
Loop time of 262.566 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.329 ns/day, 72.935 hours/ns, 3.809 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 262.19     | 262.19     | 262.19     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037371   | 0.037371   | 0.037371   |   0.0 |  0.01
Output  | 9.5597e-05 | 9.5597e-05 | 9.5597e-05 |   0.0 |  0.00
Modify  | 0.3001     | 0.3001     | 0.3001     |   0.0 |  0.11
Other   |            | 0.03987    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4113.00 ave        4113 max        4113 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215336.0 ave      215336 max      215336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215336
Ave neighs/atom = 53.834000
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 = 312.767953334229, Press = 14.1812420019278
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -13144.713   -13144.713   -13306.893   -13306.893    313.74737    313.74737    68155.879    68155.879    878.98791    878.98791 
    7000   -13143.858   -13143.858    -13304.26    -13304.26    310.30885    310.30885    68253.668    68253.668   -392.65885   -392.65885 
Loop time of 261.495 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.330 ns/day, 72.638 hours/ns, 3.824 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 261.12     | 261.12     | 261.12     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037596   | 0.037596   | 0.037596   |   0.0 |  0.01
Output  | 0.00010152 | 0.00010152 | 0.00010152 |   0.0 |  0.00
Modify  | 0.30155    | 0.30155    | 0.30155    |   0.0 |  0.12
Other   |            | 0.04039    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4109.00 ave        4109 max        4109 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215400.0 ave      215400 max      215400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215400
Ave neighs/atom = 53.850000
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 = 313.183329692045, Press = 15.8097639585567
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -13143.858   -13143.858    -13304.26    -13304.26    310.30885    310.30885    68253.668    68253.668   -392.65885   -392.65885 
    8000     -13145.7     -13145.7   -13307.261   -13307.261    312.55022    312.55022    68161.608    68161.608     854.9842     854.9842 
Loop time of 262.826 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.329 ns/day, 73.007 hours/ns, 3.805 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 262.45     | 262.45     | 262.45     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037399   | 0.037399   | 0.037399   |   0.0 |  0.01
Output  | 8.8568e-05 | 8.8568e-05 | 8.8568e-05 |   0.0 |  0.00
Modify  | 0.30295    | 0.30295    | 0.30295    |   0.0 |  0.12
Other   |            | 0.04003    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4099.00 ave        4099 max        4099 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215284.0 ave      215284 max      215284 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215284
Ave neighs/atom = 53.821000
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 = 313.023078669184, Press = 6.93512105917387
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000     -13145.7     -13145.7   -13307.261   -13307.261    312.55022    312.55022    68161.608    68161.608     854.9842     854.9842 
    9000   -13145.458   -13145.458   -13305.721   -13305.721    310.03933    310.03933    68315.904    68315.904   -1233.6649   -1233.6649 
Loop time of 260.216 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.332 ns/day, 72.282 hours/ns, 3.843 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 259.84     | 259.84     | 259.84     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037104   | 0.037104   | 0.037104   |   0.0 |  0.01
Output  | 0.00020038 | 0.00020038 | 0.00020038 |   0.0 |  0.00
Modify  | 0.29935    | 0.29935    | 0.29935    |   0.0 |  0.12
Other   |            | 0.04152    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4092.00 ave        4092 max        4092 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215392.0 ave      215392 max      215392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215392
Ave neighs/atom = 53.848000
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 = 313.140191385033, Press = 6.27305244750862
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -13145.458   -13145.458   -13305.721   -13305.721    310.03933    310.03933    68315.904    68315.904   -1233.6649   -1233.6649 
   10000   -13143.835   -13143.835   -13306.825   -13306.825    315.31482    315.31482    68156.509    68156.509    1043.4367    1043.4367 
Loop time of 260.735 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.331 ns/day, 72.426 hours/ns, 3.835 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 260.36     | 260.36     | 260.36     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037415   | 0.037415   | 0.037415   |   0.0 |  0.01
Output  | 9.5053e-05 | 9.5053e-05 | 9.5053e-05 |   0.0 |  0.00
Modify  | 0.30048    | 0.30048    | 0.30048    |   0.0 |  0.12
Other   |            | 0.04041    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4105.00 ave        4105 max        4105 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215310.0 ave      215310 max      215310 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215310
Ave neighs/atom = 53.827500
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 = 312.879645715984, Press = 9.32530469350657
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -13143.835   -13143.835   -13306.825   -13306.825    315.31482    315.31482    68156.509    68156.509    1043.4367    1043.4367 
   11000   -13148.209   -13148.209   -13307.642   -13307.642     308.4331     308.4331    68268.695    68268.695   -993.13126   -993.13126 
Loop time of 262.133 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.330 ns/day, 72.815 hours/ns, 3.815 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 261.75     | 261.75     | 261.75     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038155   | 0.038155   | 0.038155   |   0.0 |  0.01
Output  | 9.6692e-05 | 9.6692e-05 | 9.6692e-05 |   0.0 |  0.00
Modify  | 0.3043     | 0.3043     | 0.3043     |   0.0 |  0.12
Other   |            | 0.0417     |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4149.00 ave        4149 max        4149 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215386.0 ave      215386 max      215386 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215386
Ave neighs/atom = 53.846500
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 = 312.782741129383, Press = 0.252129524011312
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.526 | 4.526 | 4.526 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -13148.209   -13148.209   -13307.642   -13307.642     308.4331     308.4331    68268.695    68268.695   -993.13126   -993.13126 
   12000   -13143.702   -13143.702   -13304.995   -13304.995    312.03273    312.03273    68167.612    68167.612    994.22438    994.22438 
Loop time of 260.286 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.332 ns/day, 72.302 hours/ns, 3.842 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 259.91     | 259.91     | 259.91     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036667   | 0.036667   | 0.036667   |   0.0 |  0.01
Output  | 9.8584e-05 | 9.8584e-05 | 9.8584e-05 |   0.0 |  0.00
Modify  | 0.29816    | 0.29816    | 0.29816    |   0.0 |  0.11
Other   |            | 0.03926    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4047.00 ave        4047 max        4047 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215328.0 ave      215328 max      215328 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215328
Ave neighs/atom = 53.832000
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 = 312.834766567487, Press = 5.50061602694266
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -13143.702   -13143.702   -13304.995   -13304.995    312.03273    312.03273    68167.612    68167.612    994.22438    994.22438 
   13000   -13145.638   -13145.638   -13303.695   -13303.695    305.77109    305.77109    68258.662    68258.662   -336.25022   -336.25022 
Loop time of 260.162 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.332 ns/day, 72.267 hours/ns, 3.844 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 259.79     | 259.79     | 259.79     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037469   | 0.037469   | 0.037469   |   0.0 |  0.01
Output  | 8.8591e-05 | 8.8591e-05 | 8.8591e-05 |   0.0 |  0.00
Modify  | 0.29868    | 0.29868    | 0.29868    |   0.0 |  0.11
Other   |            | 0.03953    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4132.00 ave        4132 max        4132 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215346.0 ave      215346 max      215346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215346
Ave neighs/atom = 53.836500
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 = 313.014128451759, Press = 1.59158280975462
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -13145.638   -13145.638   -13303.695   -13303.695    305.77109    305.77109    68258.662    68258.662   -336.25022   -336.25022 
   14000   -13144.676   -13144.676   -13308.639   -13308.639    317.19715    317.19715    68176.926    68176.926    321.95169    321.95169 
Loop time of 259.023 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.951 hours/ns, 3.861 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.65     | 258.65     | 258.65     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037123   | 0.037123   | 0.037123   |   0.0 |  0.01
Output  | 9.1031e-05 | 9.1031e-05 | 9.1031e-05 |   0.0 |  0.00
Modify  | 0.2981     | 0.2981     | 0.2981     |   0.0 |  0.12
Other   |            | 0.04122    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4123.00 ave        4123 max        4123 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215340.0 ave      215340 max      215340 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215340
Ave neighs/atom = 53.835000
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 = 313.230242077666, Press = 5.71533442003374
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -13144.676   -13144.676   -13308.639   -13308.639    317.19715    317.19715    68176.926    68176.926    321.95169    321.95169 
   15000   -13141.729   -13141.729   -13303.273   -13303.273    312.51756    312.51756    68313.219    68313.219   -1107.3115   -1107.3115 
Loop time of 262.673 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.329 ns/day, 72.965 hours/ns, 3.807 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 262.29     | 262.29     | 262.29     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037924   | 0.037924   | 0.037924   |   0.0 |  0.01
Output  | 9.07e-05   | 9.07e-05   | 9.07e-05   |   0.0 |  0.00
Modify  | 0.30333    | 0.30333    | 0.30333    |   0.0 |  0.12
Other   |            | 0.04001    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4111.00 ave        4111 max        4111 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215394.0 ave      215394 max      215394 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215394
Ave neighs/atom = 53.848500
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 = 313.184443002908, Press = -3.40368738233999
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -13141.729   -13141.729   -13303.273   -13303.273    312.51756    312.51756    68313.219    68313.219   -1107.3115   -1107.3115 
   16000   -13149.536   -13149.536   -13308.988   -13308.988    308.47098    308.47098    68181.392    68181.392    180.39214    180.39214 
Loop time of 260.332 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.332 ns/day, 72.314 hours/ns, 3.841 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 259.96     | 259.96     | 259.96     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037187   | 0.037187   | 0.037187   |   0.0 |  0.01
Output  | 9.1793e-05 | 9.1793e-05 | 9.1793e-05 |   0.0 |  0.00
Modify  | 0.29919    | 0.29919    | 0.29919    |   0.0 |  0.11
Other   |            | 0.03965    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4107.00 ave        4107 max        4107 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215302.0 ave      215302 max      215302 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215302
Ave neighs/atom = 53.825500
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 = 313.113831363287, Press = 5.14475399959496
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -13149.536   -13149.536   -13308.988   -13308.988    308.47098    308.47098    68181.392    68181.392    180.39214    180.39214 
   17000   -13143.323   -13143.323   -13305.651   -13305.651    314.03548    314.03548    68223.043    68223.043     77.75316     77.75316 
Loop time of 260.882 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.331 ns/day, 72.467 hours/ns, 3.833 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 260.51     | 260.51     | 260.51     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037368   | 0.037368   | 0.037368   |   0.0 |  0.01
Output  | 9.3766e-05 | 9.3766e-05 | 9.3766e-05 |   0.0 |  0.00
Modify  | 0.29777    | 0.29777    | 0.29777    |   0.0 |  0.11
Other   |            | 0.03903    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4131.00 ave        4131 max        4131 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215424.0 ave      215424 max      215424 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215424
Ave neighs/atom = 53.856000
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 = 312.948841583968, Press = 1.61175248288257
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -13143.323   -13143.323   -13305.651   -13305.651    314.03548    314.03548    68223.043    68223.043     77.75316     77.75316 
   18000   -13151.231   -13151.231   -13308.103   -13308.103    303.47891    303.47891    68210.812    68210.812   -38.132246   -38.132246 
Loop time of 259.821 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.333 ns/day, 72.173 hours/ns, 3.849 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 259.45     | 259.45     | 259.45     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037192   | 0.037192   | 0.037192   |   0.0 |  0.01
Output  | 0.00010179 | 0.00010179 | 0.00010179 |   0.0 |  0.00
Modify  | 0.29544    | 0.29544    | 0.29544    |   0.0 |  0.11
Other   |            | 0.03924    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4113.00 ave        4113 max        4113 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215364.0 ave      215364 max      215364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215364
Ave neighs/atom = 53.841000
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 = 312.918290968918, Press = 2.13505021524474
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.526 | 4.526 | 4.526 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -13151.231   -13151.231   -13308.103   -13308.103    303.47891    303.47891    68210.812    68210.812   -38.132246   -38.132246 
   19000   -13143.907   -13143.907   -13305.816   -13305.816    313.22248    313.22248    68244.335    68244.335   -270.33456   -270.33456 
Loop time of 259.44 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.333 ns/day, 72.067 hours/ns, 3.854 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 259.06     | 259.06     | 259.06     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03701    | 0.03701    | 0.03701    |   0.0 |  0.01
Output  | 9.0267e-05 | 9.0267e-05 | 9.0267e-05 |   0.0 |  0.00
Modify  | 0.29853    | 0.29853    | 0.29853    |   0.0 |  0.12
Other   |            | 0.04009    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4063.00 ave        4063 max        4063 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215446.0 ave      215446 max      215446 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215446
Ave neighs/atom = 53.861500
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 = 312.806409204027, Press = 1.65201819970662
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -13143.907   -13143.907   -13305.816   -13305.816    313.22248    313.22248    68244.335    68244.335   -270.33456   -270.33456 
   20000    -13148.25    -13148.25   -13306.046   -13306.046    305.26765    305.26765    68239.011    68239.011   -309.31338   -309.31338 
Loop time of 259.289 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.333 ns/day, 72.025 hours/ns, 3.857 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.92     | 258.92     | 258.92     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036986   | 0.036986   | 0.036986   |   0.0 |  0.01
Output  | 7.7868e-05 | 7.7868e-05 | 7.7868e-05 |   0.0 |  0.00
Modify  | 0.29364    | 0.29364    | 0.29364    |   0.0 |  0.11
Other   |            | 0.03851    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4133.00 ave        4133 max        4133 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215384.0 ave      215384 max      215384 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215384
Ave neighs/atom = 53.846000
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 = 312.7514074666, Press = 2.01573340867842
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -13148.25    -13148.25   -13306.046   -13306.046    305.26765    305.26765    68239.011    68239.011   -309.31338   -309.31338 
   21000   -13140.106   -13140.106   -13301.978   -13301.978    313.15091    313.15091    68182.516    68182.516    1087.9699    1087.9699 
Loop time of 268.093 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.322 ns/day, 74.470 hours/ns, 3.730 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 267.71     | 267.71     | 267.71     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037917   | 0.037917   | 0.037917   |   0.0 |  0.01
Output  | 0.00020468 | 0.00020468 | 0.00020468 |   0.0 |  0.00
Modify  | 0.30523    | 0.30523    | 0.30523    |   0.0 |  0.11
Other   |            | 0.04027    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4125.00 ave        4125 max        4125 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215342.0 ave      215342 max      215342 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215342
Ave neighs/atom = 53.835500
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 = 312.780190055008, Press = 1.07682291271605
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -13140.106   -13140.106   -13301.978   -13301.978    313.15091    313.15091    68182.516    68182.516    1087.9699    1087.9699 
   22000    -13146.84    -13146.84   -13304.453   -13304.453    304.91436    304.91436    68322.011    68322.011   -1558.3844   -1558.3844 
Loop time of 267.997 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.322 ns/day, 74.444 hours/ns, 3.731 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 267.62     | 267.62     | 267.62     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03749    | 0.03749    | 0.03749    |   0.0 |  0.01
Output  | 9.8122e-05 | 9.8122e-05 | 9.8122e-05 |   0.0 |  0.00
Modify  | 0.30406    | 0.30406    | 0.30406    |   0.0 |  0.11
Other   |            | 0.03866    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4108.00 ave        4108 max        4108 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215344.0 ave      215344 max      215344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215344
Ave neighs/atom = 53.836000
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 = 312.831371199846, Press = 2.00843957236951
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000    -13146.84    -13146.84   -13304.453   -13304.453    304.91436    304.91436    68322.011    68322.011   -1558.3844   -1558.3844 
   23000   -13143.001   -13143.001   -13306.719   -13306.719    316.72437    316.72437    68128.808    68128.808    1534.9078    1534.9078 
Loop time of 273.414 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.316 ns/day, 75.948 hours/ns, 3.657 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 273.02     | 273.02     | 273.02     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038151   | 0.038151   | 0.038151   |   0.0 |  0.01
Output  | 9.6077e-05 | 9.6077e-05 | 9.6077e-05 |   0.0 |  0.00
Modify  | 0.31192    | 0.31192    | 0.31192    |   0.0 |  0.11
Other   |            | 0.03956    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4090.00 ave        4090 max        4090 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215294.0 ave      215294 max      215294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215294
Ave neighs/atom = 53.823500
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 = 312.783485297958, Press = 1.21097460280883
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -13143.001   -13143.001   -13306.719   -13306.719    316.72437    316.72437    68128.808    68128.808    1534.9078    1534.9078 
   24000   -13150.173   -13150.173   -13310.348   -13310.348    309.87008    309.87008    68258.557    68258.557   -1052.3965   -1052.3965 
Loop time of 265.422 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.326 ns/day, 73.728 hours/ns, 3.768 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 265.05     | 265.05     | 265.05     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037158   | 0.037158   | 0.037158   |   0.0 |  0.01
Output  | 0.00010048 | 0.00010048 | 0.00010048 |   0.0 |  0.00
Modify  | 0.30049    | 0.30049    | 0.30049    |   0.0 |  0.11
Other   |            | 0.03876    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4136.00 ave        4136 max        4136 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215376.0 ave      215376 max      215376 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215376
Ave neighs/atom = 53.844000
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 = 312.737549350676, Press = 1.109656968655
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -13150.173   -13150.173   -13310.348   -13310.348    309.87008    309.87008    68258.557    68258.557   -1052.3965   -1052.3965 
   25000   -13141.813   -13141.813   -13304.706   -13304.706    315.12787    315.12787    68200.439    68200.439    414.81861    414.81861 
Loop time of 257.673 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.335 ns/day, 71.576 hours/ns, 3.881 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 257.31     | 257.31     | 257.31     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036198   | 0.036198   | 0.036198   |   0.0 |  0.01
Output  | 7.924e-05  | 7.924e-05  | 7.924e-05  |   0.0 |  0.00
Modify  | 0.29263    | 0.29263    | 0.29263    |   0.0 |  0.11
Other   |            | 0.03782    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4079.00 ave        4079 max        4079 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215368.0 ave      215368 max      215368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215368
Ave neighs/atom = 53.842000
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 = 312.682573677202, Press = 1.87751812021064
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -13141.813   -13141.813   -13304.706   -13304.706    315.12787    315.12787    68200.439    68200.439    414.81861    414.81861 
   26000   -13140.486   -13140.486   -13305.147   -13305.147    318.54657    318.54657    68270.044    68270.044   -431.63338   -431.63338 
Loop time of 257.107 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.336 ns/day, 71.419 hours/ns, 3.889 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 256.74     | 256.74     | 256.74     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036116   | 0.036116   | 0.036116   |   0.0 |  0.01
Output  | 8.9101e-05 | 8.9101e-05 | 8.9101e-05 |   0.0 |  0.00
Modify  | 0.29017    | 0.29017    | 0.29017    |   0.0 |  0.11
Other   |            | 0.03753    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4065.00 ave        4065 max        4065 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215320.0 ave      215320 max      215320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215320
Ave neighs/atom = 53.830000
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 = 312.68177280236, Press = 1.93247458393912
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -13140.486   -13140.486   -13305.147   -13305.147    318.54657    318.54657    68270.044    68270.044   -431.63338   -431.63338 
   27000   -13145.753   -13145.753   -13307.278   -13307.278    312.48067    312.48067    68157.825    68157.825     831.3208     831.3208 
Loop time of 258.391 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.775 hours/ns, 3.870 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 258.03     | 258.03     | 258.03     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035966   | 0.035966   | 0.035966   |   0.0 |  0.01
Output  | 0.00019588 | 0.00019588 | 0.00019588 |   0.0 |  0.00
Modify  | 0.29022    | 0.29022    | 0.29022    |   0.0 |  0.11
Other   |            | 0.03683    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4089.00 ave        4089 max        4089 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215344.0 ave      215344 max      215344 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215344
Ave neighs/atom = 53.836000
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 = 312.778783841328, Press = 0.999869096985931
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   27000   -13145.753   -13145.753   -13307.278   -13307.278    312.48067    312.48067    68157.825    68157.825     831.3208     831.3208 
   28000   -13142.478   -13142.478    -13304.92    -13304.92    314.25545    314.25545    68355.596    68355.596   -1961.3943   -1961.3943 
Loop time of 260.738 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.331 ns/day, 72.427 hours/ns, 3.835 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 260.37     | 260.37     | 260.37     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036619   | 0.036619   | 0.036619   |   0.0 |  0.01
Output  | 8.8577e-05 | 8.8577e-05 | 8.8577e-05 |   0.0 |  0.00
Modify  | 0.29655    | 0.29655    | 0.29655    |   0.0 |  0.11
Other   |            | 0.03837    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4124.00 ave        4124 max        4124 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215400.0 ave      215400 max      215400 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215400
Ave neighs/atom = 53.850000
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 = 312.832738309744, Press = 1.70277199586687
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   28000   -13142.478   -13142.478    -13304.92    -13304.92    314.25545    314.25545    68355.596    68355.596   -1961.3943   -1961.3943 
   29000   -13148.126   -13148.126   -13308.472   -13308.472    310.19987    310.19987    68118.103    68118.103    1346.1325    1346.1325 
Loop time of 260.052 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.332 ns/day, 72.237 hours/ns, 3.845 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 259.68     | 259.68     | 259.68     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036555   | 0.036555   | 0.036555   |   0.0 |  0.01
Output  | 0.00020207 | 0.00020207 | 0.00020207 |   0.0 |  0.00
Modify  | 0.29537    | 0.29537    | 0.29537    |   0.0 |  0.11
Other   |            | 0.03845    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4097.00 ave        4097 max        4097 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215324.0 ave      215324 max      215324 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215324
Ave neighs/atom = 53.831000
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 = 312.844818318712, Press = 1.29602092678235
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   29000   -13148.126   -13148.126   -13308.472   -13308.472    310.19987    310.19987    68118.103    68118.103    1346.1325    1346.1325 
   30000   -13145.203   -13145.203   -13302.192   -13302.192    303.70691    303.70691    68266.925    68266.925   -289.06006   -289.06006 
Loop time of 259.903 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.332 ns/day, 72.195 hours/ns, 3.848 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 259.53     | 259.53     | 259.53     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037076   | 0.037076   | 0.037076   |   0.0 |  0.01
Output  | 8.31e-05   | 8.31e-05   | 8.31e-05   |   0.0 |  0.00
Modify  | 0.29421    | 0.29421    | 0.29421    |   0.0 |  0.11
Other   |            | 0.03788    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4176.00 ave        4176 max        4176 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215420.0 ave      215420 max      215420 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215420
Ave neighs/atom = 53.855000
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 = 312.870011481461, Press = 0.794270832222635
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   30000   -13145.203   -13145.203   -13302.192   -13302.192    303.70691    303.70691    68266.925    68266.925   -289.06006   -289.06006 
   31000   -13139.156   -13139.156   -13305.876   -13305.876    322.53092    322.53092    68199.822    68199.822    334.79076    334.79076 
Loop time of 258.243 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.335 ns/day, 71.734 hours/ns, 3.872 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 257.87     | 257.87     | 257.87     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036473   | 0.036473   | 0.036473   |   0.0 |  0.01
Output  | 0.00019482 | 0.00019482 | 0.00019482 |   0.0 |  0.00
Modify  | 0.2953     | 0.2953     | 0.2953     |   0.0 |  0.11
Other   |            | 0.03905    |            |       |  0.02

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4131.00 ave        4131 max        4131 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215346.0 ave      215346 max      215346 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215346
Ave neighs/atom = 53.836500
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 = 312.903504758779, Press = 0.78881098479812
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   31000   -13139.156   -13139.156   -13305.876   -13305.876    322.53092    322.53092    68199.822    68199.822    334.79076    334.79076 
   32000   -13145.053   -13145.053   -13307.255   -13307.255     313.7911     313.7911    68270.164    68270.164   -955.09515   -955.09515 
Loop time of 259.61 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.333 ns/day, 72.114 hours/ns, 3.852 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 259.24     | 259.24     | 259.24     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036358   | 0.036358   | 0.036358   |   0.0 |  0.01
Output  | 9.8897e-05 | 9.8897e-05 | 9.8897e-05 |   0.0 |  0.00
Modify  | 0.29218    | 0.29218    | 0.29218    |   0.0 |  0.11
Other   |            | 0.03776    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4141.00 ave        4141 max        4141 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215430.0 ave      215430 max      215430 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215430
Ave neighs/atom = 53.857500
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 = 312.941510335994, Press = 0.876410523803871
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   32000   -13145.053   -13145.053   -13307.255   -13307.255     313.7911     313.7911    68270.164    68270.164   -955.09515   -955.09515 
   33000   -13141.018   -13141.018   -13304.947   -13304.947    317.13318    317.13318    68226.153    68226.153    288.95487    288.95487 
Loop time of 257.028 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.336 ns/day, 71.397 hours/ns, 3.891 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 256.67     | 256.67     | 256.67     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035785   | 0.035785   | 0.035785   |   0.0 |  0.01
Output  | 9.3409e-05 | 9.3409e-05 | 9.3409e-05 |   0.0 |  0.00
Modify  | 0.28742    | 0.28742    | 0.28742    |   0.0 |  0.11
Other   |            | 0.03626    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4140.00 ave        4140 max        4140 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215422.0 ave      215422 max      215422 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215422
Ave neighs/atom = 53.855500
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 = 313.006614425566, Press = 1.22936271751058
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.528 | 4.528 | 4.528 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   33000   -13141.018   -13141.018   -13304.947   -13304.947    317.13318    317.13318    68226.153    68226.153    288.95487    288.95487 
   34000   -13146.136   -13146.136   -13308.949   -13308.949    314.97282    314.97282    68214.341    68214.341     29.38177     29.38177 
Loop time of 255.102 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.339 ns/day, 70.862 hours/ns, 3.920 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 254.75     | 254.75     | 254.75     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035567   | 0.035567   | 0.035567   |   0.0 |  0.01
Output  | 0.00014141 | 0.00014141 | 0.00014141 |   0.0 |  0.00
Modify  | 0.28116    | 0.28116    | 0.28116    |   0.0 |  0.11
Other   |            | 0.03384    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4214.00 ave        4214 max        4214 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215392.0 ave      215392 max      215392 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215392
Ave neighs/atom = 53.848000
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 = 313.015372278281, Press = 0.518878510703191
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   34000   -13146.136   -13146.136   -13308.949   -13308.949    314.97282    314.97282    68214.341    68214.341     29.38177     29.38177 
   35000   -13144.514   -13144.514   -13305.905   -13305.905    312.22109    312.22109     68247.44     68247.44   -502.60084   -502.60084 
Loop time of 255.355 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.338 ns/day, 70.932 hours/ns, 3.916 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 255.01     | 255.01     | 255.01     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035315   | 0.035315   | 0.035315   |   0.0 |  0.01
Output  | 9.2805e-05 | 9.2805e-05 | 9.2805e-05 |   0.0 |  0.00
Modify  | 0.28094    | 0.28094    | 0.28094    |   0.0 |  0.11
Other   |            | 0.03367    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4116.00 ave        4116 max        4116 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215364.0 ave      215364 max      215364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215364
Ave neighs/atom = 53.841000
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 = 313.011263233355, Press = 1.5386394961462
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   35000   -13144.514   -13144.514   -13305.905   -13305.905    312.22109    312.22109     68247.44     68247.44   -502.60084   -502.60084 
   36000   -13146.829   -13146.829   -13305.518   -13305.518    306.99476    306.99476    68170.621    68170.621     1110.241     1110.241 
Loop time of 256.092 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.337 ns/day, 71.137 hours/ns, 3.905 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 255.74     | 255.74     | 255.74     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035374   | 0.035374   | 0.035374   |   0.0 |  0.01
Output  | 9.2162e-05 | 9.2162e-05 | 9.2162e-05 |   0.0 |  0.00
Modify  | 0.28158    | 0.28158    | 0.28158    |   0.0 |  0.11
Other   |            | 0.03387    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4142.00 ave        4142 max        4142 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215248.0 ave      215248 max      215248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215248
Ave neighs/atom = 53.812000
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 = 312.939912170441, Press = -0.0938795164648974
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   36000   -13146.829   -13146.829   -13305.518   -13305.518    306.99476    306.99476    68170.621    68170.621     1110.241     1110.241 
   37000   -13143.773   -13143.773   -13306.097   -13306.097    314.02782    314.02782    68322.251    68322.251    -1469.643    -1469.643 
Loop time of 256.165 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.337 ns/day, 71.157 hours/ns, 3.904 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 255.81     | 255.81     | 255.81     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0355     | 0.0355     | 0.0355     |   0.0 |  0.01
Output  | 0.00010096 | 0.00010096 | 0.00010096 |   0.0 |  0.00
Modify  | 0.28137    | 0.28137    | 0.28137    |   0.0 |  0.11
Other   |            | 0.0338     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4150.00 ave        4150 max        4150 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215364.0 ave      215364 max      215364 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215364
Ave neighs/atom = 53.841000
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 = 312.949789618083, Press = 2.00225649425141
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   37000   -13143.773   -13143.773   -13306.097   -13306.097    314.02782    314.02782    68322.251    68322.251    -1469.643    -1469.643 
   38000   -13148.695   -13148.695   -13307.693   -13307.693     307.5928     307.5928    68159.009    68159.009    830.64686    830.64686 
Loop time of 255.881 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.338 ns/day, 71.078 hours/ns, 3.908 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 255.53     | 255.53     | 255.53     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03534    | 0.03534    | 0.03534    |   0.0 |  0.01
Output  | 8.1804e-05 | 8.1804e-05 | 8.1804e-05 |   0.0 |  0.00
Modify  | 0.28143    | 0.28143    | 0.28143    |   0.0 |  0.11
Other   |            | 0.0337     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4089.00 ave        4089 max        4089 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215336.0 ave      215336 max      215336 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215336
Ave neighs/atom = 53.834000
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 = 312.889856536201, Press = 0.947750022284766
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   38000   -13148.695   -13148.695   -13307.693   -13307.693     307.5928     307.5928    68159.009    68159.009    830.64686    830.64686 
   39000   -13145.019   -13145.019   -13305.879   -13305.879    311.19308    311.19308    68208.503    68208.503    100.23243    100.23243 
Loop time of 256.012 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.337 ns/day, 71.114 hours/ns, 3.906 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 255.66     | 255.66     | 255.66     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035362   | 0.035362   | 0.035362   |   0.0 |  0.01
Output  | 9.1395e-05 | 9.1395e-05 | 9.1395e-05 |   0.0 |  0.00
Modify  | 0.28168    | 0.28168    | 0.28168    |   0.0 |  0.11
Other   |            | 0.03383    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4167.00 ave        4167 max        4167 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215390.0 ave      215390 max      215390 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215390
Ave neighs/atom = 53.847500
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 = 312.920200883476, Press = 0.232531481372021
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   39000   -13145.019   -13145.019   -13305.879   -13305.879    311.19308    311.19308    68208.503    68208.503    100.23243    100.23243 
   40000    -13138.56    -13138.56   -13304.769   -13304.769    321.54246    321.54246    68265.184    68265.184   -380.03352   -380.03352 
Loop time of 255.747 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.338 ns/day, 71.041 hours/ns, 3.910 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 255.39     | 255.39     | 255.39     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0356     | 0.0356     | 0.0356     |   0.0 |  0.01
Output  | 9.2549e-05 | 9.2549e-05 | 9.2549e-05 |   0.0 |  0.00
Modify  | 0.28269    | 0.28269    | 0.28269    |   0.0 |  0.11
Other   |            | 0.03379    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4175.00 ave        4175 max        4175 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215292.0 ave      215292 max      215292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215292
Ave neighs/atom = 53.823000
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 = 312.966615120978, Press = 1.52738016135291
next a
jump SELF top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.527 | 4.527 | 4.527 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   40000    -13138.56    -13138.56   -13304.769   -13304.769    321.54246    321.54246    68265.184    68265.184   -380.03352   -380.03352 
   41000   -13141.717   -13141.717    -13305.52    -13305.52    316.88687    316.88687    68188.881    68188.881    524.46173    524.46173 
Loop time of 255.972 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.338 ns/day, 71.103 hours/ns, 3.907 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 255.62     | 255.62     | 255.62     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035037   | 0.035037   | 0.035037   |   0.0 |  0.01
Output  | 9.3325e-05 | 9.3325e-05 | 9.3325e-05 |   0.0 |  0.00
Modify  | 0.28178    | 0.28178    | 0.28178    |   0.0 |  0.11
Other   |            | 0.03365    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4108.00 ave        4108 max        4108 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      215334.0 ave      215334 max      215334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215334
Ave neighs/atom = 53.833500
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
68222.652320565

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0