# 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_PlummerTucker_2019_TiAlC__MO_736419017411_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_736419017411_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 267.715 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.323 ns/day, 74.365 hours/ns, 3.735 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    | 267.31     | 267.31     | 267.31     |   0.0 | 99.85
Neigh   | 0.034215   | 0.034215   | 0.034215   |   0.0 |  0.01
Comm    | 0.038455   | 0.038455   | 0.038455   |   0.0 |  0.01
Output  | 0.00019501 | 0.00019501 | 0.00019501 |   0.0 |  0.00
Modify  | 0.29757    | 0.29757    | 0.29757    |   0.0 |  0.11
Other   |            | 0.03972    |            |       |  0.01

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 264.796 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.326 ns/day, 73.554 hours/ns, 3.776 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    | 264.43     | 264.43     | 264.43     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037855   | 0.037855   | 0.037855   |   0.0 |  0.01
Output  | 0.00014896 | 0.00014896 | 0.00014896 |   0.0 |  0.00
Modify  | 0.28993    | 0.28993    | 0.28993    |   0.0 |  0.11
Other   |            | 0.03897    |            |       |  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:      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 267.009 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.324 ns/day, 74.169 hours/ns, 3.745 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    | 266.64     | 266.64     | 266.64     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038312   | 0.038312   | 0.038312   |   0.0 |  0.01
Output  | 0.00012272 | 0.00012272 | 0.00012272 |   0.0 |  0.00
Modify  | 0.29052    | 0.29052    | 0.29052    |   0.0 |  0.11
Other   |            | 0.03944    |            |       |  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:      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 268.607 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.322 ns/day, 74.613 hours/ns, 3.723 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    | 268.24     | 268.24     | 268.24     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038154   | 0.038154   | 0.038154   |   0.0 |  0.01
Output  | 0.00013556 | 0.00013556 | 0.00013556 |   0.0 |  0.00
Modify  | 0.29284    | 0.29284    | 0.29284    |   0.0 |  0.11
Other   |            | 0.03888    |            |       |  0.01

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 266.446 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.324 ns/day, 74.013 hours/ns, 3.753 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    | 266.08     | 266.08     | 266.08     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037875   | 0.037875   | 0.037875   |   0.0 |  0.01
Output  | 9.7658e-05 | 9.7658e-05 | 9.7658e-05 |   0.0 |  0.00
Modify  | 0.29034    | 0.29034    | 0.29034    |   0.0 |  0.11
Other   |            | 0.03852    |            |       |  0.01

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 268.721 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.322 ns/day, 74.645 hours/ns, 3.721 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    | 268.34     | 268.34     | 268.34     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038129   | 0.038129   | 0.038129   |   0.0 |  0.01
Output  | 9.1846e-05 | 9.1846e-05 | 9.1846e-05 |   0.0 |  0.00
Modify  | 0.30232    | 0.30232    | 0.30232    |   0.0 |  0.11
Other   |            | 0.0389     |            |       |  0.01

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 265.739 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.325 ns/day, 73.817 hours/ns, 3.763 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    | 265.36     | 265.36     | 265.36     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037595   | 0.037595   | 0.037595   |   0.0 |  0.01
Output  | 9.2451e-05 | 9.2451e-05 | 9.2451e-05 |   0.0 |  0.00
Modify  | 0.298      | 0.298      | 0.298      |   0.0 |  0.11
Other   |            | 0.03904    |            |       |  0.01

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 272.547 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.317 ns/day, 75.707 hours/ns, 3.669 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    | 272.16     | 272.16     | 272.16     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038147   | 0.038147   | 0.038147   |   0.0 |  0.01
Output  | 9.8535e-05 | 9.8535e-05 | 9.8535e-05 |   0.0 |  0.00
Modify  | 0.30875    | 0.30875    | 0.30875    |   0.0 |  0.11
Other   |            | 0.0403     |            |       |  0.01

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 267.344 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.323 ns/day, 74.262 hours/ns, 3.740 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    | 266.97     | 266.97     | 266.97     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037882   | 0.037882   | 0.037882   |   0.0 |  0.01
Output  | 9.1764e-05 | 9.1764e-05 | 9.1764e-05 |   0.0 |  0.00
Modify  | 0.30156    | 0.30156    | 0.30156    |   0.0 |  0.11
Other   |            | 0.03932    |            |       |  0.01

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 267.191 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.323 ns/day, 74.220 hours/ns, 3.743 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    | 266.81     | 266.81     | 266.81     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037899   | 0.037899   | 0.037899   |   0.0 |  0.01
Output  | 9.336e-05  | 9.336e-05  | 9.336e-05  |   0.0 |  0.00
Modify  | 0.30134    | 0.30134    | 0.30134    |   0.0 |  0.11
Other   |            | 0.04395    |            |       |  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 270.619 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.319 ns/day, 75.172 hours/ns, 3.695 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    | 270.23     | 270.23     | 270.23     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038884   | 0.038884   | 0.038884   |   0.0 |  0.01
Output  | 0.00010879 | 0.00010879 | 0.00010879 |   0.0 |  0.00
Modify  | 0.30749    | 0.30749    | 0.30749    |   0.0 |  0.11
Other   |            | 0.04085    |            |       |  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 267.176 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.323 ns/day, 74.215 hours/ns, 3.743 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    | 266.8      | 266.8      | 266.8      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037514   | 0.037514   | 0.037514   |   0.0 |  0.01
Output  | 0.00010005 | 0.00010005 | 0.00010005 |   0.0 |  0.00
Modify  | 0.30208    | 0.30208    | 0.30208    |   0.0 |  0.11
Other   |            | 0.03941    |            |       |  0.01

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 269.016 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.321 ns/day, 74.727 hours/ns, 3.717 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    | 268.63     | 268.63     | 268.63     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038232   | 0.038232   | 0.038232   |   0.0 |  0.01
Output  | 9.9131e-05 | 9.9131e-05 | 9.9131e-05 |   0.0 |  0.00
Modify  | 0.30591    | 0.30591    | 0.30591    |   0.0 |  0.11
Other   |            | 0.03984    |            |       |  0.01

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 265.886 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.325 ns/day, 73.857 hours/ns, 3.761 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    | 265.51     | 265.51     | 265.51     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037966   | 0.037966   | 0.037966   |   0.0 |  0.01
Output  | 9.0709e-05 | 9.0709e-05 | 9.0709e-05 |   0.0 |  0.00
Modify  | 0.30066    | 0.30066    | 0.30066    |   0.0 |  0.11
Other   |            | 0.03919    |            |       |  0.01

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 269.917 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.320 ns/day, 74.977 hours/ns, 3.705 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    | 269.53     | 269.53     | 269.53     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038208   | 0.038208   | 0.038208   |   0.0 |  0.01
Output  | 9.7947e-05 | 9.7947e-05 | 9.7947e-05 |   0.0 |  0.00
Modify  | 0.30703    | 0.30703    | 0.30703    |   0.0 |  0.11
Other   |            | 0.04007    |            |       |  0.01

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 270.398 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.320 ns/day, 75.110 hours/ns, 3.698 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    | 270.01     | 270.01     | 270.01     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038205   | 0.038205   | 0.038205   |   0.0 |  0.01
Output  | 0.00011136 | 0.00011136 | 0.00011136 |   0.0 |  0.00
Modify  | 0.30636    | 0.30636    | 0.30636    |   0.0 |  0.11
Other   |            | 0.04076    |            |       |  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 269.805 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.320 ns/day, 74.946 hours/ns, 3.706 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    | 269.42     | 269.42     | 269.42     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038757   | 0.038757   | 0.038757   |   0.0 |  0.01
Output  | 9.9204e-05 | 9.9204e-05 | 9.9204e-05 |   0.0 |  0.00
Modify  | 0.30733    | 0.30733    | 0.30733    |   0.0 |  0.11
Other   |            | 0.04104    |            |       |  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:      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 270.401 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.320 ns/day, 75.111 hours/ns, 3.698 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    | 270.01     | 270.01     | 270.01     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038631   | 0.038631   | 0.038631   |   0.0 |  0.01
Output  | 9.1318e-05 | 9.1318e-05 | 9.1318e-05 |   0.0 |  0.00
Modify  | 0.30713    | 0.30713    | 0.30713    |   0.0 |  0.11
Other   |            | 0.04042    |            |       |  0.01

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 265.597 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.325 ns/day, 73.777 hours/ns, 3.765 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    | 265.22     | 265.22     | 265.22     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037237   | 0.037237   | 0.037237   |   0.0 |  0.01
Output  | 9.1023e-05 | 9.1023e-05 | 9.1023e-05 |   0.0 |  0.00
Modify  | 0.29987    | 0.29987    | 0.29987    |   0.0 |  0.11
Other   |            | 0.03872    |            |       |  0.01

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 270.914 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.319 ns/day, 75.254 hours/ns, 3.691 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    | 270.53     | 270.53     | 270.53     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038004   | 0.038004   | 0.038004   |   0.0 |  0.01
Output  | 9.8206e-05 | 9.8206e-05 | 9.8206e-05 |   0.0 |  0.00
Modify  | 0.30502    | 0.30502    | 0.30502    |   0.0 |  0.11
Other   |            | 0.03972    |            |       |  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 271.043 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.319 ns/day, 75.290 hours/ns, 3.689 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    | 270.66     | 270.66     | 270.66     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038279   | 0.038279   | 0.038279   |   0.0 |  0.01
Output  | 9.885e-05  | 9.885e-05  | 9.885e-05  |   0.0 |  0.00
Modify  | 0.30438    | 0.30438    | 0.30438    |   0.0 |  0.11
Other   |            | 0.03862    |            |       |  0.01

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 263.466 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.328 ns/day, 73.185 hours/ns, 3.796 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    | 263.1      | 263.1      | 263.1      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037261   | 0.037261   | 0.037261   |   0.0 |  0.01
Output  | 9.0756e-05 | 9.0756e-05 | 9.0756e-05 |   0.0 |  0.00
Modify  | 0.2956     | 0.2956     | 0.2956     |   0.0 |  0.11
Other   |            | 0.03811    |            |       |  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 264.117 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.327 ns/day, 73.366 hours/ns, 3.786 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    | 263.75     | 263.75     | 263.75     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03732    | 0.03732    | 0.03732    |   0.0 |  0.01
Output  | 9.9165e-05 | 9.9165e-05 | 9.9165e-05 |   0.0 |  0.00
Modify  | 0.29548    | 0.29548    | 0.29548    |   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:        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 261.577 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.330 ns/day, 72.660 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    | 261.21     | 261.21     | 261.21     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037059   | 0.037059   | 0.037059   |   0.0 |  0.01
Output  | 9.3888e-05 | 9.3888e-05 | 9.3888e-05 |   0.0 |  0.00
Modify  | 0.29276    | 0.29276    | 0.29276    |   0.0 |  0.11
Other   |            | 0.03767    |            |       |  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 259.188 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.333 ns/day, 71.997 hours/ns, 3.858 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    | 258.82     | 258.82     | 258.82     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036447   | 0.036447   | 0.036447   |   0.0 |  0.01
Output  | 9.2602e-05 | 9.2602e-05 | 9.2602e-05 |   0.0 |  0.00
Modify  | 0.28959    | 0.28959    | 0.28959    |   0.0 |  0.11
Other   |            | 0.03677    |            |       |  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 259.355 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.333 ns/day, 72.043 hours/ns, 3.856 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    | 258.99     | 258.99     | 258.99     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036565   | 0.036565   | 0.036565   |   0.0 |  0.01
Output  | 9.2139e-05 | 9.2139e-05 | 9.2139e-05 |   0.0 |  0.00
Modify  | 0.28943    | 0.28943    | 0.28943    |   0.0 |  0.11
Other   |            | 0.03686    |            |       |  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 258.594 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.832 hours/ns, 3.867 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    | 258.23     | 258.23     | 258.23     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036268   | 0.036268   | 0.036268   |   0.0 |  0.01
Output  | 8.9883e-05 | 8.9883e-05 | 8.9883e-05 |   0.0 |  0.00
Modify  | 0.28881    | 0.28881    | 0.28881    |   0.0 |  0.11
Other   |            | 0.03643    |            |       |  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 259.259 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.333 ns/day, 72.016 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    | 258.9      | 258.9      | 258.9      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036683   | 0.036683   | 0.036683   |   0.0 |  0.01
Output  | 8.9299e-05 | 8.9299e-05 | 8.9299e-05 |   0.0 |  0.00
Modify  | 0.28929    | 0.28929    | 0.28929    |   0.0 |  0.11
Other   |            | 0.03639    |            |       |  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 258.7 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.861 hours/ns, 3.865 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    | 258.34     | 258.34     | 258.34     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036309   | 0.036309   | 0.036309   |   0.0 |  0.01
Output  | 9.1598e-05 | 9.1598e-05 | 9.1598e-05 |   0.0 |  0.00
Modify  | 0.28809    | 0.28809    | 0.28809    |   0.0 |  0.11
Other   |            | 0.03589    |            |       |  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 258.764 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.879 hours/ns, 3.865 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    | 258.4      | 258.4      | 258.4      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036939   | 0.036939   | 0.036939   |   0.0 |  0.01
Output  | 0.00010134 | 0.00010134 | 0.00010134 |   0.0 |  0.00
Modify  | 0.28939    | 0.28939    | 0.28939    |   0.0 |  0.11
Other   |            | 0.0368     |            |       |  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 259.531 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.333 ns/day, 72.092 hours/ns, 3.853 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    | 259.17     | 259.17     | 259.17     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036768   | 0.036768   | 0.036768   |   0.0 |  0.01
Output  | 9.5575e-05 | 9.5575e-05 | 9.5575e-05 |   0.0 |  0.00
Modify  | 0.29046    | 0.29046    | 0.29046    |   0.0 |  0.11
Other   |            | 0.03707    |            |       |  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:      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 258.903 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.917 hours/ns, 3.862 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    | 258.54     | 258.54     | 258.54     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036847   | 0.036847   | 0.036847   |   0.0 |  0.01
Output  | 9.3959e-05 | 9.3959e-05 | 9.3959e-05 |   0.0 |  0.00
Modify  | 0.28949    | 0.28949    | 0.28949    |   0.0 |  0.11
Other   |            | 0.03704    |            |       |  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 259.148 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.333 ns/day, 71.986 hours/ns, 3.859 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    | 258.78     | 258.78     | 258.78     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036988   | 0.036988   | 0.036988   |   0.0 |  0.01
Output  | 9.4501e-05 | 9.4501e-05 | 9.4501e-05 |   0.0 |  0.00
Modify  | 0.28963    | 0.28963    | 0.28963    |   0.0 |  0.11
Other   |            | 0.03668    |            |       |  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 258.003 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.335 ns/day, 71.668 hours/ns, 3.876 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    | 257.64     | 257.64     | 257.64     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036818   | 0.036818   | 0.036818   |   0.0 |  0.01
Output  | 9.2581e-05 | 9.2581e-05 | 9.2581e-05 |   0.0 |  0.00
Modify  | 0.28814    | 0.28814    | 0.28814    |   0.0 |  0.11
Other   |            | 0.03668    |            |       |  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 259.354 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.333 ns/day, 72.043 hours/ns, 3.856 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    | 258.99     | 258.99     | 258.99     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036847   | 0.036847   | 0.036847   |   0.0 |  0.01
Output  | 9.2083e-05 | 9.2083e-05 | 9.2083e-05 |   0.0 |  0.00
Modify  | 0.29004    | 0.29004    | 0.29004    |   0.0 |  0.11
Other   |            | 0.03702    |            |       |  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 258.912 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.920 hours/ns, 3.862 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    | 258.55     | 258.55     | 258.55     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036715   | 0.036715   | 0.036715   |   0.0 |  0.01
Output  | 9.0169e-05 | 9.0169e-05 | 9.0169e-05 |   0.0 |  0.00
Modify  | 0.28891    | 0.28891    | 0.28891    |   0.0 |  0.11
Other   |            | 0.03623    |            |       |  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 260.251 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.332 ns/day, 72.292 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    | 259.88     | 259.88     | 259.88     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.037039   | 0.037039   | 0.037039   |   0.0 |  0.01
Output  | 9.4072e-05 | 9.4072e-05 | 9.4072e-05 |   0.0 |  0.00
Modify  | 0.29274    | 0.29274    | 0.29274    |   0.0 |  0.11
Other   |            | 0.03751    |            |       |  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 259.343 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.333 ns/day, 72.040 hours/ns, 3.856 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    | 258.98     | 258.98     | 258.98     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036638   | 0.036638   | 0.036638   |   0.0 |  0.01
Output  | 9.0228e-05 | 9.0228e-05 | 9.0228e-05 |   0.0 |  0.00
Modify  | 0.28941    | 0.28941    | 0.28941    |   0.0 |  0.11
Other   |            | 0.03652    |            |       |  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 259.02 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.950 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    | 258.66     | 258.66     | 258.66     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036776   | 0.036776   | 0.036776   |   0.0 |  0.01
Output  | 9.7056e-05 | 9.7056e-05 | 9.7056e-05 |   0.0 |  0.00
Modify  | 0.28859    | 0.28859    | 0.28859    |   0.0 |  0.11
Other   |            | 0.03576    |            |       |  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 258.169 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.335 ns/day, 71.714 hours/ns, 3.873 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    | 257.81     | 257.81     | 257.81     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036765   | 0.036765   | 0.036765   |   0.0 |  0.01
Output  | 9.291e-05  | 9.291e-05  | 9.291e-05  |   0.0 |  0.00
Modify  | 0.28896    | 0.28896    | 0.28896    |   0.0 |  0.11
Other   |            | 0.03682    |            |       |  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 258.353 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.765 hours/ns, 3.871 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    | 257.99     | 257.99     | 257.99     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036195   | 0.036195   | 0.036195   |   0.0 |  0.01
Output  | 0.00014543 | 0.00014543 | 0.00014543 |   0.0 |  0.00
Modify  | 0.28823    | 0.28823    | 0.28823    |   0.0 |  0.11
Other   |            | 0.03562    |            |       |  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