# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

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

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

kim_interactions Al

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

kim interactions Al
#=== BEGIN kim interactions ==================================
pair_style kim Tersoff_LAMMPS_PlummerRathodSrivastava_2021_TiAlC__MO_992900971352_000
pair_coeff * * Al
#=== END kim interactions ====================================


mass          1 ${mass_converted}
mass          1 26.981538

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 66017.4928574219    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66017.4928574219/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 66017.4928574219/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 66017.4928574219/(1*1*${_u_distance})
variable      V0_metal equal 66017.4928574219/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 66017.4928574219*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 66017.4928574219 Angstroms^3

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

variable temp_converted equal 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

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

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

Your simulation uses code contributions which should be cited:

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

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

- OpenKIM potential: https://openkim.org/cite/MO_992900971352_000#item-citation

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

Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.04112
  ghost atom cutoff = 6.04112
  binsize = 3.02056, bins = 14 14 14
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 6.04112
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.525 | 4.525 | 4.525 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -13306.946   -13306.946   -13479.155   -13479.155       333.15       333.15    66017.493    66017.493    2786.2276    2786.2276 
    1000   -13106.398   -13106.398   -13292.447   -13292.447    359.92311    359.92311     68407.98     68407.98   -953.11893   -953.11893 
Loop time of 260.68 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.331 ns/day, 72.411 hours/ns, 3.836 timesteps/s
99.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 260.29     | 260.29     | 260.29     |   0.0 | 99.85
Neigh   | 0.032027   | 0.032027   | 0.032027   |   0.0 |  0.01
Comm    | 0.037553   | 0.037553   | 0.037553   |   0.0 |  0.01
Output  | 0.00029711 | 0.00029711 | 0.00029711 |   0.0 |  0.00
Modify  | 0.28077    | 0.28077    | 0.28077    |   0.0 |  0.11
Other   |            | 0.03484    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        3979.00 ave        3979 max        3979 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:      215958.0 ave      215958 max      215958 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215958
Ave neighs/atom = 53.989500
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   -13106.398   -13106.398   -13292.447   -13292.447    359.92311    359.92311     68407.98     68407.98   -953.11893   -953.11893 
    2000   -13131.877   -13131.877   -13298.418   -13298.418    322.18378    322.18378    68253.681    68253.681    352.15948    352.15948 
Loop time of 258.11 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.335 ns/day, 71.697 hours/ns, 3.874 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    | 257.76     | 257.76     | 257.76     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036364   | 0.036364   | 0.036364   |   0.0 |  0.01
Output  | 0.00012187 | 0.00012187 | 0.00012187 |   0.0 |  0.00
Modify  | 0.27901    | 0.27901    | 0.27901    |   0.0 |  0.11
Other   |            | 0.03435    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4138.00 ave        4138 max        4138 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:      215130.0 ave      215130 max      215130 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215130
Ave neighs/atom = 53.782500
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   -13131.877   -13131.877   -13298.418   -13298.418    322.18378    322.18378    68253.681    68253.681    352.15948    352.15948 
    3000   -13115.835   -13115.835   -13293.281   -13293.281    343.28136    343.28136    68369.736    68369.736   -638.61558   -638.61558 
Loop time of 259.089 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.333 ns/day, 71.969 hours/ns, 3.860 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    | 258.74     | 258.74     | 258.74     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036313   | 0.036313   | 0.036313   |   0.0 |  0.01
Output  | 0.00012517 | 0.00012517 | 0.00012517 |   0.0 |  0.00
Modify  | 0.28006    | 0.28006    | 0.28006    |   0.0 |  0.11
Other   |            | 0.03592    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4155.00 ave        4155 max        4155 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:      215202.0 ave      215202 max      215202 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215202
Ave neighs/atom = 53.800500
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   -13115.835   -13115.835   -13293.281   -13293.281    343.28136    343.28136    68369.736    68369.736   -638.61558   -638.61558 
    4000   -13126.591   -13126.591   -13298.277   -13298.277    332.13897    332.13897     68301.53     68301.53   -501.66413   -501.66413 
Loop time of 260.749 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.331 ns/day, 72.430 hours/ns, 3.835 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 260.39     | 260.39     | 260.39     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036848   | 0.036848   | 0.036848   |   0.0 |  0.01
Output  | 0.0001238  | 0.0001238  | 0.0001238  |   0.0 |  0.00
Modify  | 0.28494    | 0.28494    | 0.28494    |   0.0 |  0.11
Other   |            | 0.03807    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4130.00 ave        4130 max        4130 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:      215176.0 ave      215176 max      215176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215176
Ave neighs/atom = 53.794000
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   -13126.591   -13126.591   -13298.277   -13298.277    332.13897    332.13897     68301.53     68301.53   -501.66413   -501.66413 
    5000   -13120.448   -13120.448   -13291.801   -13291.801    331.49308    331.49308    68259.821    68259.821    931.65548    931.65548 
Loop time of 261.961 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.330 ns/day, 72.767 hours/ns, 3.817 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    | 261.6      | 261.6      | 261.6      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036531   | 0.036531   | 0.036531   |   0.0 |  0.01
Output  | 9.1781e-05 | 9.1781e-05 | 9.1781e-05 |   0.0 |  0.00
Modify  | 0.28681    | 0.28681    | 0.28681    |   0.0 |  0.11
Other   |            | 0.03758    |            |       |  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:      215198.0 ave      215198 max      215198 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215198
Ave neighs/atom = 53.799500
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 = 336.508225167875, Press = 314.755234967168
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   -13120.448   -13120.448   -13291.801   -13291.801    331.49308    331.49308    68259.821    68259.821    931.65548    931.65548 
    6000   -13123.243   -13123.243   -13295.082   -13295.082    332.43486    332.43486    68382.445    68382.445   -1074.7537   -1074.7537 
Loop time of 259.399 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.333 ns/day, 72.055 hours/ns, 3.855 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    | 259.04     | 259.04     | 259.04     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036152   | 0.036152   | 0.036152   |   0.0 |  0.01
Output  | 9.2916e-05 | 9.2916e-05 | 9.2916e-05 |   0.0 |  0.00
Modify  | 0.29053    | 0.29053    | 0.29053    |   0.0 |  0.11
Other   |            | 0.03595    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4114.00 ave        4114 max        4114 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:      215214.0 ave      215214 max      215214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215214
Ave neighs/atom = 53.803500
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 = 332.865783549779, Press = 29.8996070224567
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   -13123.243   -13123.243   -13295.082   -13295.082    332.43486    332.43486    68382.445    68382.445   -1074.7537   -1074.7537 
    7000   -13120.931   -13120.931   -13293.585   -13293.585    334.01121    334.01121    68286.828    68286.828    476.15845    476.15845 
Loop time of 259.068 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.963 hours/ns, 3.860 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    | 258.71     | 258.71     | 258.71     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035987   | 0.035987   | 0.035987   |   0.0 |  0.01
Output  | 9.8489e-05 | 9.8489e-05 | 9.8489e-05 |   0.0 |  0.00
Modify  | 0.29044    | 0.29044    | 0.29044    |   0.0 |  0.11
Other   |            | 0.03569    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4110.00 ave        4110 max        4110 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:      215110.0 ave      215110 max      215110 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215110
Ave neighs/atom = 53.777500
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 = 333.134688245632, Press = -6.8156989623285
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   -13120.931   -13120.931   -13293.585   -13293.585    334.01121    334.01121    68286.828    68286.828    476.15845    476.15845 
    8000   -13125.345   -13125.345   -13296.185   -13296.185    330.49987    330.49987    68259.821    68259.821     604.8113     604.8113 
Loop time of 259.636 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.333 ns/day, 72.121 hours/ns, 3.852 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 259.27     | 259.27     | 259.27     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036288   | 0.036288   | 0.036288   |   0.0 |  0.01
Output  | 9.2416e-05 | 9.2416e-05 | 9.2416e-05 |   0.0 |  0.00
Modify  | 0.28945    | 0.28945    | 0.28945    |   0.0 |  0.11
Other   |            | 0.03487    |            |       |  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:      215176.0 ave      215176 max      215176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215176
Ave neighs/atom = 53.794000
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 = 333.067332114844, Press = 13.8684280260209
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   -13125.345   -13125.345   -13296.185   -13296.185    330.49987    330.49987    68259.821    68259.821     604.8113     604.8113 
    9000   -13123.139   -13123.139   -13293.295   -13293.295    329.17953    329.17953    68376.444    68376.444   -1086.2334   -1086.2334 
Loop time of 260.087 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.332 ns/day, 72.246 hours/ns, 3.845 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 259.72     | 259.72     | 259.72     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036543   | 0.036543   | 0.036543   |   0.0 |  0.01
Output  | 9.1187e-05 | 9.1187e-05 | 9.1187e-05 |   0.0 |  0.00
Modify  | 0.29377    | 0.29377    | 0.29377    |   0.0 |  0.11
Other   |            | 0.0371     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4139.00 ave        4139 max        4139 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:      215264.0 ave      215264 max      215264 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215264
Ave neighs/atom = 53.816000
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 = 333.067594810292, Press = 3.62212126351284
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   -13123.139   -13123.139   -13293.295   -13293.295    329.17953    329.17953    68376.444    68376.444   -1086.2334   -1086.2334 
   10000   -13123.224   -13123.224   -13294.639   -13294.639    331.61336    331.61336    68275.489    68275.489    745.68635    745.68635 
Loop time of 258.634 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.843 hours/ns, 3.866 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    | 258.28     | 258.28     | 258.28     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035713   | 0.035713   | 0.035713   |   0.0 |  0.01
Output  | 9.2261e-05 | 9.2261e-05 | 9.2261e-05 |   0.0 |  0.00
Modify  | 0.28715    | 0.28715    | 0.28715    |   0.0 |  0.11
Other   |            | 0.03467    |            |       |  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:      215116.0 ave      215116 max      215116 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215116
Ave neighs/atom = 53.779000
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 = 332.562278795747, Press = -1.06350460257451
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   -13123.224   -13123.224   -13294.639   -13294.639    331.61336    331.61336    68275.489    68275.489    745.68635    745.68635 
   11000   -13123.854   -13123.854   -13293.976   -13293.976    329.11315    329.11315    68323.929    68323.929    -240.4677    -240.4677 
Loop time of 259.662 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.333 ns/day, 72.128 hours/ns, 3.851 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    | 259.3      | 259.3      | 259.3      |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036431   | 0.036431   | 0.036431   |   0.0 |  0.01
Output  | 9.8589e-05 | 9.8589e-05 | 9.8589e-05 |   0.0 |  0.00
Modify  | 0.29169    | 0.29169    | 0.29169    |   0.0 |  0.11
Other   |            | 0.03537    |            |       |  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:      215114.0 ave      215114 max      215114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215114
Ave neighs/atom = 53.778500
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 = 332.478480143702, Press = 10.3308344378717
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 
   11000   -13123.854   -13123.854   -13293.976   -13293.976    329.11315    329.11315    68323.929    68323.929    -240.4677    -240.4677 
   12000   -13119.333   -13119.333   -13290.124   -13290.124    330.40693    330.40693    68368.643    68368.643   -374.13144   -374.13144 
Loop time of 259.39 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.333 ns/day, 72.053 hours/ns, 3.855 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    | 259.03     | 259.03     | 259.03     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036354   | 0.036354   | 0.036354   |   0.0 |  0.01
Output  | 0.00010612 | 0.00010612 | 0.00010612 |   0.0 |  0.00
Modify  | 0.29007    | 0.29007    | 0.29007    |   0.0 |  0.11
Other   |            | 0.0348     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4093.00 ave        4093 max        4093 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:      215196.0 ave      215196 max      215196 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215196
Ave neighs/atom = 53.799000
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 = 332.545033552839, Press = -0.0703244199903926
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   -13119.333   -13119.333   -13290.124   -13290.124    330.40693    330.40693    68368.643    68368.643   -374.13144   -374.13144 
   13000   -13121.122   -13121.122    -13295.81    -13295.81     337.9464     337.9464     68234.32     68234.32    1250.1159    1250.1159 
Loop time of 258.682 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.856 hours/ns, 3.866 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    | 258.32     | 258.32     | 258.32     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03576    | 0.03576    | 0.03576    |   0.0 |  0.01
Output  | 9.4216e-05 | 9.4216e-05 | 9.4216e-05 |   0.0 |  0.00
Modify  | 0.2883     | 0.2883     | 0.2883     |   0.0 |  0.11
Other   |            | 0.03439    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4094.00 ave        4094 max        4094 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:      215104.0 ave      215104 max      215104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215104
Ave neighs/atom = 53.776000
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 = 332.734532314718, Press = 2.93132141911978
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   -13121.122   -13121.122    -13295.81    -13295.81     337.9464     337.9464     68234.32     68234.32    1250.1159    1250.1159 
   14000   -13121.337   -13121.337   -13294.161   -13294.161    334.33983    334.33983    68378.344    68378.344   -1121.7265   -1121.7265 
Loop time of 257.738 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.335 ns/day, 71.594 hours/ns, 3.880 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    | 257.38     | 257.38     | 257.38     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036043   | 0.036043   | 0.036043   |   0.0 |  0.01
Output  | 9.4586e-05 | 9.4586e-05 | 9.4586e-05 |   0.0 |  0.00
Modify  | 0.28573    | 0.28573    | 0.28573    |   0.0 |  0.11
Other   |            | 0.03416    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4185.00 ave        4185 max        4185 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:      215236.0 ave      215236 max      215236 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215236
Ave neighs/atom = 53.809000
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 = 333.006361951575, Press = 4.02066969150622
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   -13121.337   -13121.337   -13294.161   -13294.161    334.33983    334.33983    68378.344    68378.344   -1121.7265   -1121.7265 
   15000   -13120.769   -13120.769   -13290.407   -13290.407    328.17562    328.17562    68325.294    68325.294    227.52683    227.52683 
Loop time of 259.195 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.333 ns/day, 71.999 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    | 258.83     | 258.83     | 258.83     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036606   | 0.036606   | 0.036606   |   0.0 |  0.01
Output  | 9.3043e-05 | 9.3043e-05 | 9.3043e-05 |   0.0 |  0.00
Modify  | 0.28992    | 0.28992    | 0.28992    |   0.0 |  0.11
Other   |            | 0.03557    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4128.00 ave        4128 max        4128 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:      215030.0 ave      215030 max      215030 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215030
Ave neighs/atom = 53.757500
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 = 333.045364329736, Press = -2.45119844352611
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   -13120.769   -13120.769   -13290.407   -13290.407    328.17562    328.17562    68325.294    68325.294    227.52683    227.52683 
   16000   -13124.812   -13124.812   -13296.098   -13296.098    331.36537    331.36537    68234.568    68234.568    1003.8656    1003.8656 
Loop time of 259.572 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.333 ns/day, 72.103 hours/ns, 3.852 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 259.21     | 259.21     | 259.21     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036427   | 0.036427   | 0.036427   |   0.0 |  0.01
Output  | 9.1312e-05 | 9.1312e-05 | 9.1312e-05 |   0.0 |  0.00
Modify  | 0.28902    | 0.28902    | 0.28902    |   0.0 |  0.11
Other   |            | 0.0351     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4134.00 ave        4134 max        4134 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:      215154.0 ave      215154 max      215154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215154
Ave neighs/atom = 53.788500
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 = 333.260268951383, Press = 5.38631489664711
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   -13124.812   -13124.812   -13296.098   -13296.098    331.36537    331.36537    68234.568    68234.568    1003.8656    1003.8656 
   17000   -13120.332   -13120.332   -13294.295   -13294.295    336.54346    336.54346    68408.173    68408.173   -1265.6387   -1265.6387 
Loop time of 258.714 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.334 ns/day, 71.865 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    | 258.35     | 258.35     | 258.35     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.036058   | 0.036058   | 0.036058   |   0.0 |  0.01
Output  | 9.3239e-05 | 9.3239e-05 | 9.3239e-05 |   0.0 |  0.00
Modify  | 0.28923    | 0.28923    | 0.28923    |   0.0 |  0.11
Other   |            | 0.03546    |            |       |  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:      215220.0 ave      215220 max      215220 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215220
Ave neighs/atom = 53.805000
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 = 333.289573677756, Press = 1.86246304252194
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   -13120.332   -13120.332   -13294.295   -13294.295    336.54346    336.54346    68408.173    68408.173   -1265.6387   -1265.6387 
   18000   -13124.177   -13124.177     -13293.4     -13293.4    327.37313    327.37313    68292.595    68292.595    308.05043    308.05043 
Loop time of 258.25 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.335 ns/day, 71.736 hours/ns, 3.872 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 257.89     | 257.89     | 257.89     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035943   | 0.035943   | 0.035943   |   0.0 |  0.01
Output  | 9.268e-05  | 9.268e-05  | 9.268e-05  |   0.0 |  0.00
Modify  | 0.2887     | 0.2887     | 0.2887     |   0.0 |  0.11
Other   |            | 0.03553    |            |       |  0.01

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:      215104.0 ave      215104 max      215104 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215104
Ave neighs/atom = 53.776000
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 = 333.305355196096, Press = -0.609457295700643
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 
   18000   -13124.177   -13124.177     -13293.4     -13293.4    327.37313    327.37313    68292.595    68292.595    308.05043    308.05043 
   19000   -13119.472   -13119.472   -13294.197   -13294.197    338.01747    338.01747    68310.512    68310.512    112.42174    112.42174 
Loop time of 257.295 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.336 ns/day, 71.471 hours/ns, 3.887 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 256.94     | 256.94     | 256.94     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035584   | 0.035584   | 0.035584   |   0.0 |  0.01
Output  | 0.00010248 | 0.00010248 | 0.00010248 |   0.0 |  0.00
Modify  | 0.28375    | 0.28375    | 0.28375    |   0.0 |  0.11
Other   |            | 0.03318    |            |       |  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:      215158.0 ave      215158 max      215158 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215158
Ave neighs/atom = 53.789500
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 = 333.139025351712, Press = 1.90697654781314
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   -13119.472   -13119.472   -13294.197   -13294.197    338.01747    338.01747    68310.512    68310.512    112.42174    112.42174 
   20000    -13124.61    -13124.61   -13294.698   -13294.698    329.04737    329.04737    68346.668    68346.668   -407.04095   -407.04095 
Loop time of 255.531 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.338 ns/day, 70.981 hours/ns, 3.913 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 255.18     | 255.18     | 255.18     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035761   | 0.035761   | 0.035761   |   0.0 |  0.01
Output  | 0.00013962 | 0.00013962 | 0.00013962 |   0.0 |  0.00
Modify  | 0.28385    | 0.28385    | 0.28385    |   0.0 |  0.11
Other   |            | 0.03505    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4156.00 ave        4156 max        4156 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:      215146.0 ave      215146 max      215146 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215146
Ave neighs/atom = 53.786500
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 = 333.178237486378, Press = 1.78947958461701
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    -13124.61    -13124.61   -13294.698   -13294.698    329.04737    329.04737    68346.668    68346.668   -407.04095   -407.04095 
   21000   -13119.317   -13119.317   -13293.592   -13293.592    337.14618    337.14618    68313.707    68313.707    152.63188    152.63188 
Loop time of 255.273 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.338 ns/day, 70.909 hours/ns, 3.917 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 254.92     | 254.92     | 254.92     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035636   | 0.035636   | 0.035636   |   0.0 |  0.01
Output  | 9.3666e-05 | 9.3666e-05 | 9.3666e-05 |   0.0 |  0.00
Modify  | 0.28231    | 0.28231    | 0.28231    |   0.0 |  0.11
Other   |            | 0.03438    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4148.00 ave        4148 max        4148 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:      215190.0 ave      215190 max      215190 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215190
Ave neighs/atom = 53.797500
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 = 333.281267731898, Press = -0.90432780350422
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   -13119.317   -13119.317   -13293.592   -13293.592    337.14618    337.14618    68313.707    68313.707    152.63188    152.63188 
   22000   -13123.843   -13123.843   -13293.619   -13293.619    328.44378    328.44378    68242.909    68242.909    1264.6387    1264.6387 
Loop time of 255.93 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.338 ns/day, 71.092 hours/ns, 3.907 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 255.58     | 255.58     | 255.58     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035707   | 0.035707   | 0.035707   |   0.0 |  0.01
Output  | 0.00010392 | 0.00010392 | 0.00010392 |   0.0 |  0.00
Modify  | 0.28361    | 0.28361    | 0.28361    |   0.0 |  0.11
Other   |            | 0.03449    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4143.00 ave        4143 max        4143 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:      215080.0 ave      215080 max      215080 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215080
Ave neighs/atom = 53.770000
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 = 333.335007286246, Press = 3.26636728321517
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   -13123.843   -13123.843   -13293.619   -13293.619    328.44378    328.44378    68242.909    68242.909    1264.6387    1264.6387 
   23000   -13129.138   -13129.138   -13296.264   -13296.264    323.31559    323.31559    68393.448    68393.448   -1299.9043   -1299.9043 
Loop time of 255.353 on 1 procs for 1000 steps with 4000 atoms

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

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 255        | 255        | 255        |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035672   | 0.035672   | 0.035672   |   0.0 |  0.01
Output  | 9.6027e-05 | 9.6027e-05 | 9.6027e-05 |   0.0 |  0.00
Modify  | 0.28166    | 0.28166    | 0.28166    |   0.0 |  0.11
Other   |            | 0.03427    |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4170.00 ave        4170 max        4170 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:      215102.0 ave      215102 max      215102 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215102
Ave neighs/atom = 53.775500
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 = 333.334231478786, Press = 0.463049210806428
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   -13129.138   -13129.138   -13296.264   -13296.264    323.31559    323.31559    68393.448    68393.448   -1299.9043   -1299.9043 
   24000   -13120.908   -13120.908   -13294.884   -13294.884    336.56923    336.56923    68243.493    68243.493    1282.8655    1282.8655 
Loop time of 256.188 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.337 ns/day, 71.163 hours/ns, 3.903 timesteps/s
100.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 255.83     | 255.83     | 255.83     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.035766   | 0.035766   | 0.035766   |   0.0 |  0.01
Output  | 9.6022e-05 | 9.6022e-05 | 9.6022e-05 |   0.0 |  0.00
Modify  | 0.28302    | 0.28302    | 0.28302    |   0.0 |  0.11
Other   |            | 0.0347     |            |       |  0.01

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        4115.00 ave        4115 max        4115 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:      215144.0 ave      215144 max      215144 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 215144
Ave neighs/atom = 53.786000
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
68314.9745469215

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0